Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_water.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-75041.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= 75043. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=water) ---------------------------------------------------------------------- 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=1,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77818519 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00146 -24.79572 -24.78472 -19.22427 -14.49946 Alpha occ. eigenvalues -- -14.43432 -14.42801 -14.41849 -14.40185 -10.35594 Alpha occ. eigenvalues -- -10.35237 -10.34690 -10.34604 -10.33013 -10.31599 Alpha occ. eigenvalues -- -10.31559 -10.31205 -10.31069 -10.30871 -10.30413 Alpha occ. eigenvalues -- -10.29775 -10.29166 -10.29162 -10.28993 -10.28946 Alpha occ. eigenvalues -- -10.28332 -10.28196 -10.28074 -10.27927 -10.27719 Alpha occ. eigenvalues -- -10.25607 -8.06384 -6.02871 -6.02480 -6.02192 Alpha occ. eigenvalues -- -1.31119 -1.30604 -1.17017 -1.12257 -1.07029 Alpha occ. eigenvalues -- -1.00042 -0.99218 -0.96701 -0.96543 -0.93003 Alpha occ. eigenvalues -- -0.91076 -0.89705 -0.88455 -0.86088 -0.84959 Alpha occ. eigenvalues -- -0.83916 -0.82300 -0.81373 -0.75497 -0.73940 Alpha occ. eigenvalues -- -0.72387 -0.71102 -0.70557 -0.70323 -0.68176 Alpha occ. eigenvalues -- -0.67121 -0.66687 -0.63687 -0.63572 -0.61714 Alpha occ. eigenvalues -- -0.61219 -0.60806 -0.59474 -0.58939 -0.57466 Alpha occ. eigenvalues -- -0.56325 -0.55325 -0.55014 -0.54189 -0.53812 Alpha occ. eigenvalues -- -0.53243 -0.52968 -0.51990 -0.51389 -0.51226 Alpha occ. eigenvalues -- -0.50529 -0.50237 -0.50072 -0.49363 -0.49209 Alpha occ. eigenvalues -- -0.48560 -0.47671 -0.47260 -0.46712 -0.45245 Alpha occ. eigenvalues -- -0.44991 -0.44644 -0.44433 -0.43768 -0.43337 Alpha occ. eigenvalues -- -0.42726 -0.42576 -0.42108 -0.41193 -0.40599 Alpha occ. eigenvalues -- -0.40267 -0.39993 -0.36555 -0.35935 -0.35288 Alpha occ. eigenvalues -- -0.34976 -0.34685 -0.34461 -0.32790 -0.32299 Alpha occ. eigenvalues -- -0.32146 -0.29903 -0.28525 Alpha virt. eigenvalues -- -0.02145 0.01361 0.02469 0.03191 0.04467 Alpha virt. eigenvalues -- 0.05797 0.06178 0.08551 0.08680 0.10656 Alpha virt. eigenvalues -- 0.12948 0.13556 0.14822 0.15238 0.15766 Alpha virt. eigenvalues -- 0.16708 0.17381 0.18116 0.18340 0.18956 Alpha virt. eigenvalues -- 0.19951 0.20210 0.20460 0.20829 0.21516 Alpha virt. eigenvalues -- 0.21641 0.22298 0.22722 0.22873 0.23177 Alpha virt. eigenvalues -- 0.23833 0.24406 0.25248 0.25631 0.26349 Alpha virt. eigenvalues -- 0.27566 0.28060 0.28234 0.28888 0.30082 Alpha virt. eigenvalues -- 0.30197 0.31237 0.32047 0.32388 0.33350 Alpha virt. eigenvalues -- 0.34163 0.35200 0.35707 0.35973 0.37058 Alpha virt. eigenvalues -- 0.38133 0.38336 0.39503 0.40314 0.41685 Alpha virt. eigenvalues -- 0.42182 0.44064 0.44613 0.45213 0.45967 Alpha virt. eigenvalues -- 0.48658 0.49234 0.50111 0.51875 0.53122 Alpha virt. eigenvalues -- 0.54158 0.54655 0.54986 0.55843 0.56530 Alpha virt. eigenvalues -- 0.57068 0.57936 0.58308 0.58450 0.59313 Alpha virt. eigenvalues -- 0.59512 0.59987 0.60506 0.61376 0.61648 Alpha virt. eigenvalues -- 0.62057 0.62360 0.62719 0.63548 0.63728 Alpha virt. eigenvalues -- 0.63816 0.64259 0.64462 0.65045 0.65171 Alpha virt. eigenvalues -- 0.65593 0.65807 0.66192 0.67435 0.67853 Alpha virt. eigenvalues -- 0.68731 0.69172 0.70103 0.70627 0.70911 Alpha virt. eigenvalues -- 0.71145 0.71777 0.72224 0.73288 0.73974 Alpha virt. eigenvalues -- 0.75348 0.75693 0.75811 0.77080 0.77649 Alpha virt. eigenvalues -- 0.77963 0.79131 0.79567 0.80818 0.82021 Alpha virt. eigenvalues -- 0.82536 0.82901 0.83497 0.84058 0.84208 Alpha virt. eigenvalues -- 0.84722 0.84984 0.85182 0.85704 0.86825 Alpha virt. eigenvalues -- 0.87341 0.87363 0.87671 0.88208 0.89060 Alpha virt. eigenvalues -- 0.89233 0.89485 0.90170 0.90830 0.91555 Alpha virt. eigenvalues -- 0.92046 0.92350 0.92996 0.93389 0.94179 Alpha virt. eigenvalues -- 0.94574 0.94751 0.95796 0.96247 0.97141 Alpha virt. eigenvalues -- 0.97997 0.98168 0.99290 0.99790 1.00103 Alpha virt. eigenvalues -- 1.01100 1.02062 1.02342 1.03595 1.04221 Alpha virt. eigenvalues -- 1.05616 1.06502 1.07555 1.07690 1.08053 Alpha virt. eigenvalues -- 1.08929 1.10656 1.12509 1.14066 1.15667 Alpha virt. eigenvalues -- 1.16390 1.16821 1.17085 1.17716 1.18842 Alpha virt. eigenvalues -- 1.19771 1.20869 1.22312 1.23057 1.23851 Alpha virt. eigenvalues -- 1.25228 1.25885 1.26629 1.26987 1.28450 Alpha virt. eigenvalues -- 1.28986 1.29555 1.30752 1.33046 1.33765 Alpha virt. eigenvalues -- 1.34152 1.34857 1.35548 1.37007 1.38080 Alpha virt. eigenvalues -- 1.39840 1.39995 1.40744 1.42011 1.42120 Alpha virt. eigenvalues -- 1.43069 1.43274 1.44230 1.44728 1.45050 Alpha virt. eigenvalues -- 1.45240 1.46047 1.46875 1.47198 1.48754 Alpha virt. eigenvalues -- 1.49312 1.49785 1.50429 1.52110 1.53392 Alpha virt. eigenvalues -- 1.53595 1.54937 1.56169 1.56570 1.57144 Alpha virt. eigenvalues -- 1.57789 1.58752 1.58933 1.60259 1.60760 Alpha virt. eigenvalues -- 1.61686 1.63942 1.65738 1.66847 1.68934 Alpha virt. eigenvalues -- 1.70569 1.72984 1.73714 1.74462 1.76140 Alpha virt. eigenvalues -- 1.76588 1.80026 1.81862 1.82152 1.82872 Alpha virt. eigenvalues -- 1.83660 1.84388 1.85004 1.85990 1.86750 Alpha virt. eigenvalues -- 1.87199 1.87405 1.88748 1.89015 1.89989 Alpha virt. eigenvalues -- 1.90321 1.91145 1.92057 1.93191 1.93729 Alpha virt. eigenvalues -- 1.94127 1.94982 1.95563 1.96789 1.97840 Alpha virt. eigenvalues -- 1.98870 1.99029 2.00019 2.00594 2.00780 Alpha virt. eigenvalues -- 2.01145 2.01326 2.01854 2.02337 2.03450 Alpha virt. eigenvalues -- 2.03639 2.04030 2.04381 2.05181 2.05602 Alpha virt. eigenvalues -- 2.07486 2.07988 2.08979 2.10094 2.12087 Alpha virt. eigenvalues -- 2.12534 2.13639 2.13990 2.14248 2.15131 Alpha virt. eigenvalues -- 2.16493 2.17051 2.17562 2.18377 2.18614 Alpha virt. eigenvalues -- 2.18914 2.20769 2.21300 2.22472 2.22993 Alpha virt. eigenvalues -- 2.23827 2.25243 2.28214 2.29141 2.29926 Alpha virt. eigenvalues -- 2.30300 2.31305 2.31937 2.33739 2.34211 Alpha virt. eigenvalues -- 2.34801 2.35181 2.36001 2.36797 2.37264 Alpha virt. eigenvalues -- 2.37832 2.39118 2.39732 2.40071 2.40803 Alpha virt. eigenvalues -- 2.41803 2.42022 2.43249 2.43520 2.44359 Alpha virt. eigenvalues -- 2.46621 2.46701 2.47502 2.47642 2.48397 Alpha virt. eigenvalues -- 2.48499 2.50377 2.51269 2.52044 2.53171 Alpha virt. eigenvalues -- 2.54470 2.55772 2.56041 2.56626 2.57350 Alpha virt. eigenvalues -- 2.57852 2.58372 2.58942 2.60225 2.61065 Alpha virt. eigenvalues -- 2.62775 2.64420 2.64694 2.65091 2.66118 Alpha virt. eigenvalues -- 2.66422 2.67315 2.68698 2.69424 2.70079 Alpha virt. eigenvalues -- 2.70723 2.72074 2.72553 2.73041 2.73397 Alpha virt. eigenvalues -- 2.73818 2.76039 2.76280 2.77539 2.77904 Alpha virt. eigenvalues -- 2.79040 2.80592 2.81886 2.82590 2.83063 Alpha virt. eigenvalues -- 2.84877 2.85154 2.87277 2.88741 2.89203 Alpha virt. eigenvalues -- 2.90320 2.91041 2.92117 2.93712 2.95663 Alpha virt. eigenvalues -- 2.96875 2.98380 2.99142 3.00401 3.01688 Alpha virt. eigenvalues -- 3.03556 3.04482 3.09130 3.11133 3.13140 Alpha virt. eigenvalues -- 3.13348 3.14112 3.15302 3.15862 3.20133 Alpha virt. eigenvalues -- 3.21189 3.24952 3.25166 3.26908 3.28729 Alpha virt. eigenvalues -- 3.30384 3.32234 3.33356 3.36520 3.40368 Alpha virt. eigenvalues -- 3.43267 3.44146 3.45866 3.47150 3.53231 Alpha virt. eigenvalues -- 3.54283 3.55131 3.55688 3.56477 3.58731 Alpha virt. eigenvalues -- 3.59667 3.63826 3.65263 3.83313 3.87006 Alpha virt. eigenvalues -- 3.91416 4.01813 4.09454 4.11333 4.11758 Alpha virt. eigenvalues -- 4.15757 4.16740 4.19005 4.20775 4.21064 Alpha virt. eigenvalues -- 4.24402 4.28486 4.30554 4.32618 4.36661 Alpha virt. eigenvalues -- 4.39380 4.43837 4.46283 4.48695 4.49970 Alpha virt. eigenvalues -- 4.51215 4.53399 4.59022 4.69761 4.70445 Alpha virt. eigenvalues -- 4.74194 4.81845 4.92639 4.97614 5.36587 Alpha virt. eigenvalues -- 5.80590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.316329 -0.000075 0.000000 -0.000371 -0.000009 -0.000003 2 F -0.000075 9.092187 0.000000 0.000020 -0.000013 -0.000001 3 F 0.000000 0.000000 9.081476 0.000000 -0.000000 -0.000000 4 O -0.000371 0.000020 0.000000 8.230557 -0.002634 0.002735 5 N -0.000009 -0.000013 -0.000000 -0.002634 6.656451 0.301821 6 N -0.000003 -0.000001 -0.000000 0.002735 0.301821 6.754411 7 N -0.000000 -0.000000 0.000000 -0.000064 -0.077095 -0.069305 8 N -0.085118 -0.000000 0.000000 -0.016432 -0.000002 -0.000053 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000364 -0.118961 0.492196 11 C 0.000000 -0.000001 -0.000001 0.000775 0.400198 -0.104019 12 C 0.001312 -0.007801 0.000000 -0.058274 0.251746 -0.050971 13 C 0.001262 0.002620 -0.000030 0.233926 -0.050046 -0.002415 14 C -0.053680 -0.008441 0.000000 -0.046318 0.003770 0.000005 15 C 0.000121 -0.000117 -0.000000 -0.006607 -0.000089 0.000000 16 C 0.322376 0.000296 -0.000000 -0.009882 0.000084 -0.000049 17 C 0.311072 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.073612 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 0.004197 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 -0.063530 0.003563 -0.050111 -0.003895 -0.000023 27 C 0.000003 0.002794 -0.040555 -0.007615 0.000821 0.000019 28 C 0.000000 -0.000053 0.298689 0.000859 -0.000009 0.000001 29 C 0.000000 0.002795 -0.045473 -0.000003 0.000012 0.000000 30 C -0.000001 -0.043965 0.003294 -0.000065 -0.000001 0.000001 31 C -0.000029 0.288479 0.000111 0.003084 -0.001012 -0.000016 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005362 -0.047709 33 H -0.000000 -0.000089 -0.000000 0.000028 -0.042598 0.003504 34 H 0.000981 0.000001 0.000000 0.286288 -0.000786 0.003325 35 H -0.002295 0.017202 0.000000 0.003554 0.000012 -0.000002 36 H -0.028466 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 0.000079 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000998 0.016895 -0.000031 0.000004 42 H -0.000000 -0.000018 -0.001186 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000026 -0.000017 0.000000 0.000000 0.000000 44 H 0.000098 0.016011 -0.000000 0.003306 -0.031608 0.002922 45 H -0.000859 0.000137 -0.000000 -0.002272 -0.034012 0.004920 46 H 0.000132 -0.000005 0.000000 0.012170 -0.000002 -0.000000 47 H 0.002907 -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 0.001312 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007801 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000064 -0.016432 -0.000000 0.000364 0.000775 -0.058274 5 N -0.077095 -0.000002 -0.000000 -0.118961 0.400198 0.251746 6 N -0.069305 -0.000053 -0.000000 0.492196 -0.104019 -0.050971 7 N 6.722842 0.000000 0.000000 0.466605 0.522720 0.005754 8 N 0.000000 6.922889 -0.000000 0.000000 -0.000003 -0.005915 9 N 0.000000 -0.000000 6.659367 -0.000000 -0.000000 0.000000 10 C 0.466605 0.000000 -0.000000 4.666570 -0.118065 0.007648 11 C 0.522720 -0.000003 -0.000000 -0.118065 4.662461 -0.037448 12 C 0.005754 -0.005915 0.000000 0.007648 -0.037448 5.022522 13 C 0.000033 -0.002687 -0.000000 0.000279 -0.003930 0.341574 14 C 0.000000 -0.058311 0.000000 0.000005 0.000121 -0.065635 15 C 0.000000 -0.005085 -0.000000 -0.000000 -0.000000 0.004875 16 C -0.000000 0.427963 0.000000 0.000001 -0.000009 -0.008153 17 C 0.000000 -0.101053 -0.000000 0.000000 0.000000 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-0.000032 35 H 0.000002 0.000903 0.000138 0.004903 -0.003087 -0.003450 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 -0.005358 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.550274 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.547174 -0.020635 -0.000012 -0.000000 -0.000006 45 H -0.000000 -0.020635 0.543969 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000012 -0.000010 0.569476 -0.027463 -0.026283 47 H -0.000000 -0.000000 -0.000003 -0.027463 0.576158 -0.026616 48 H -0.000000 -0.000006 -0.000004 -0.026283 -0.026616 0.571121 Mulliken charges: 1 1 S 0.283826 2 F -0.298441 3 F -0.298873 4 O -0.594596 5 N -0.257475 6 N -0.291289 7 N -0.499957 8 N -0.509388 9 N -0.499858 10 C 0.196170 11 C 0.273614 12 C -0.076921 13 C 0.268609 14 C -0.120637 15 C -0.309976 16 C 0.085738 17 C -0.342643 18 C 0.254264 19 C 0.235400 20 C 0.096079 21 C -0.134842 22 C -0.093658 23 C 0.079402 24 C -0.090408 25 C -0.126037 26 C -0.011404 27 C -0.163546 28 C 0.344171 29 C -0.148702 30 C -0.137646 31 C 0.305005 32 H 0.132270 33 H 0.160444 34 H 0.337064 35 H 0.135649 36 H 0.176429 37 H 0.128403 38 H 0.139975 39 H 0.138883 40 H 0.133367 41 H 0.141376 42 H 0.136371 43 H 0.139716 44 H 0.155219 45 H 0.154144 46 H 0.127354 47 H 0.122583 48 H 0.124773 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283826 2 F -0.298441 3 F -0.298873 4 O -0.257532 5 N -0.257475 6 N -0.291289 7 N -0.499957 8 N -0.509388 9 N -0.499858 10 C 0.328440 11 C 0.434058 12 C 0.232442 13 C 0.268609 14 C 0.015012 15 C 0.064735 16 C 0.085738 17 C -0.166215 18 C 0.254264 19 C 0.235400 20 C 0.096079 21 C -0.006439 22 C 0.046317 23 C 0.079402 24 C 0.048476 25 C 0.007329 26 C -0.011404 27 C -0.022170 28 C 0.344171 29 C -0.012331 30 C 0.002070 31 C 0.305005 Electronic spatial extent (au): = 99887.6175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0134 Y= 0.8998 Z= -3.1668 Tot= 11.4949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.3085 YY= -188.5232 ZZ= -231.3021 XY= -89.9095 XZ= -83.5696 YZ= -7.2241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4028 YY= 18.1881 ZZ= -24.5909 XY= -89.9095 XZ= -83.5696 YZ= -7.2241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.1258 YYY= -4959.8146 ZZZ= -3874.6921 XYY= -934.1499 XXY= -1674.1338 XXZ= -1205.8958 XZZ= -940.1961 YZZ= -1554.3434 YYZ= -1188.3978 XYZ= -519.8906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4093.7398 YYYY= -91165.5879 ZZZZ= -58555.1227 XXXY= -2162.2092 XXXZ= -2775.2612 YYYX= -10977.2987 YYYZ= -26783.9220 ZZZX= -11844.1408 ZZZY= -23826.7031 XXYY= -16091.7197 XXZZ= -10806.7737 YYZZ= -21532.3837 XXYZ= -8440.8779 YYXZ= -4640.5848 ZZXY= -5061.5090 N-N= 3.121864083636D+03 E-N=-1.044414131518D+04 KE= 1.781628842483D+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 0.001113126 -0.000617117 0.000598298 2 9 0.001446930 -0.000452182 -0.000684343 3 9 0.003200946 -0.000972080 -0.001737382 4 8 0.003759583 0.000035178 0.000921522 5 7 0.001585896 0.002304934 -0.002200596 6 7 0.000821231 0.001390632 -0.001262590 7 7 0.003079839 0.000124528 0.001379050 8 7 0.002298716 0.000186210 -0.000640277 9 7 0.001251987 -0.000649102 0.001051168 10 6 0.002666474 0.000123206 0.001771641 11 6 -0.005700518 -0.002918238 -0.000290706 12 6 -0.002967309 -0.001114034 -0.000207657 13 6 -0.002497218 0.000823207 -0.001007342 14 6 -0.000048252 0.000419888 0.000135460 15 6 0.000187693 0.000232982 -0.000198166 16 6 -0.001993840 0.000509950 0.000237856 17 6 -0.000111354 -0.000025949 -0.000136170 18 6 -0.000541911 0.000298319 -0.000076149 19 6 -0.001849480 0.001030591 -0.001720655 20 6 -0.000411655 0.000020614 -0.000284760 21 6 -0.000804210 0.000533489 0.000950001 22 6 -0.000187416 -0.000069752 0.001523534 23 6 -0.000297359 0.000157791 -0.000197677 24 6 0.001673609 -0.000586281 -0.000803220 25 6 0.000590384 -0.000099003 -0.000266860 26 6 -0.000176625 0.000234900 0.000490534 27 6 0.000598843 0.000207098 -0.000466687 28 6 -0.003848605 0.001093044 0.002329775 29 6 0.000508049 -0.000140837 -0.000328596 30 6 -0.000146871 0.000022124 0.000023077 31 6 -0.001046546 0.000339227 0.000514244 32 1 0.000372462 0.000016470 0.000262326 33 1 -0.000307610 -0.000123450 0.000355639 34 1 -0.001856573 -0.001577110 0.000678238 35 1 0.000406485 -0.000364873 0.000151937 36 1 -0.000407071 0.000174405 0.000067004 37 1 0.000233235 -0.000349799 0.000141251 38 1 -0.000557108 0.000231168 -0.000152854 39 1 -0.000136057 0.000029182 -0.000467153 40 1 0.000338121 -0.000316010 0.000101433 41 1 -0.000063997 -0.000188911 -0.000501502 42 1 -0.000396027 0.000169621 -0.000049698 43 1 0.000243258 -0.000019832 -0.000218446 44 1 0.000518616 -0.000229023 0.000529528 45 1 -0.000501323 0.000229348 -0.000370297 46 1 -0.000046014 -0.000448467 0.000073578 47 1 0.000234832 0.000360170 0.000040789 48 1 -0.000229369 -0.000036226 -0.000058100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700518 RMS 0.001168053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004937159 RMS 0.000740112 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=-8.50977200D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05613535 RMS(Int)= 0.00061657 Iteration 2 RMS(Cart)= 0.00106156 RMS(Int)= 0.00000918 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00061 0.00000 -0.00194 -0.00194 3.28274 R2 3.25005 -0.00084 0.00000 -0.00266 -0.00267 3.24738 R3 2.56806 -0.00165 0.00000 -0.00310 -0.00310 2.56496 R4 2.53473 0.00375 0.00000 0.00659 0.00659 2.54131 R5 2.65062 0.00270 0.00000 0.00596 0.00596 2.65657 R6 1.84008 0.00144 0.00000 0.00272 0.00272 1.84280 R7 2.55446 0.00178 0.00000 0.00290 0.00290 2.55736 R8 2.54578 -0.00313 0.00000 -0.00583 -0.00584 2.53994 R9 2.72961 0.00263 0.00000 0.00674 0.00674 2.73635 R10 2.48877 0.00031 0.00000 0.00053 0.00053 2.48931 R11 2.56688 0.00014 0.00000 0.00062 0.00063 2.56750 R12 2.48499 0.00494 0.00000 0.00796 0.00796 2.49295 R13 2.45441 0.00093 0.00000 0.00145 0.00145 2.45586 R14 2.61004 0.00054 0.00000 0.00119 0.00119 2.61123 R15 2.18581 0.00176 0.00000 0.00135 0.00135 2.18716 R16 2.04193 0.00045 0.00000 0.00126 0.00126 2.04319 R17 2.04214 -0.00014 0.00000 -0.00039 -0.00039 2.04175 R18 2.93377 -0.00017 0.00000 -0.00062 -0.00062 2.93315 R19 2.06095 -0.00067 0.00000 -0.00192 -0.00192 2.05903 R20 2.05937 -0.00034 0.00000 -0.00098 -0.00098 2.05839 R21 2.95536 -0.00093 0.00000 -0.00350 -0.00350 2.95187 R22 2.88256 0.00071 0.00000 0.00236 0.00236 2.88492 R23 2.90065 -0.00000 0.00000 -0.00001 -0.00001 2.90064 R24 2.84695 -0.00022 0.00000 -0.00070 -0.00070 2.84625 R25 2.06457 -0.00056 0.00000 -0.00163 -0.00163 2.06294 R26 2.06145 0.00022 0.00000 0.00062 0.00062 2.06207 R27 2.06412 -0.00039 0.00000 -0.00111 -0.00111 2.06300 R28 2.06228 0.00005 0.00000 0.00014 0.00014 2.06242 R29 2.57674 0.00015 0.00000 0.00027 0.00027 2.57701 R30 2.03909 0.00023 0.00000 0.00063 0.00063 2.03972 R31 2.78484 -0.00015 0.00000 -0.00043 -0.00043 2.78442 R32 2.71176 -0.00097 0.00000 -0.00240 -0.00240 2.70936 R33 2.64196 0.00106 0.00000 0.00231 0.00231 2.64427 R34 2.64039 0.00128 0.00000 0.00276 0.00276 2.64315 R35 2.61446 -0.00023 0.00000 -0.00046 -0.00046 2.61400 R36 2.04912 -0.00028 0.00000 -0.00078 -0.00078 2.04834 R37 2.64078 0.00106 0.00000 0.00232 0.00232 2.64310 R38 2.04817 -0.00006 0.00000 -0.00017 -0.00017 2.04799 R39 2.63924 0.00086 0.00000 0.00185 0.00185 2.64109 R40 2.61636 -0.00037 0.00000 -0.00077 -0.00077 2.61559 R41 2.04822 0.00004 0.00000 0.00012 0.00012 2.04834 R42 2.04636 -0.00005 0.00000 -0.00015 -0.00015 2.04621 R43 2.63086 0.00062 0.00000 0.00134 0.00134 2.63220 R44 2.63138 0.00003 0.00000 0.00011 0.00012 2.63149 R45 2.61581 -0.00024 0.00000 -0.00050 -0.00050 2.61531 R46 2.04351 -0.00014 0.00000 -0.00040 -0.00040 2.04312 R47 2.61453 -0.00019 0.00000 -0.00043 -0.00043 2.61411 R48 2.62480 -0.00025 0.00000 -0.00055 -0.00055 2.62425 R49 2.04683 0.00006 0.00000 0.00016 0.00016 2.04699 R50 2.61140 0.00024 0.00000 0.00050 0.00050 2.61190 R51 2.04747 -0.00011 0.00000 -0.00031 -0.00031 2.04717 A1 1.56052 0.00035 0.00000 0.00088 0.00088 1.56141 A2 1.87404 -0.00186 0.00000 -0.01155 -0.01155 1.86249 A3 1.90944 -0.00045 0.00000 -0.00270 -0.00270 1.90673 A4 2.10201 0.00176 0.00000 0.00746 0.00746 2.10947 A5 2.27093 -0.00130 0.00000 -0.00474 -0.00474 2.26620 A6 1.78823 0.00229 0.00000 0.00845 0.00845 1.79668 A7 1.78706 0.00086 0.00000 0.00536 0.00536 1.79241 A8 1.96226 -0.00102 0.00000 -0.00355 -0.00354 1.95872 A9 2.01023 -0.00234 0.00000 -0.00963 -0.00963 2.00061 A10 2.12337 0.00115 0.00000 0.00466 0.00466 2.12804 A11 2.14956 0.00120 0.00000 0.00498 0.00497 2.15453 A12 1.92981 -0.00036 0.00000 -0.00146 -0.00147 1.92834 A13 2.14564 -0.00022 0.00000 -0.00175 -0.00175 2.14390 A14 2.20772 0.00058 0.00000 0.00320 0.00320 2.21092 A15 1.96745 -0.00100 0.00000 -0.00415 -0.00415 1.96330 A16 1.90700 -0.00013 0.00000 -0.00413 -0.00413 1.90286 A17 1.84983 0.00079 0.00000 0.00745 0.00746 1.85729 A18 1.92221 0.00065 0.00000 0.00236 0.00235 1.92455 A19 1.91647 0.00009 0.00000 0.00177 0.00177 1.91825 A20 1.89859 -0.00039 0.00000 -0.00323 -0.00322 1.89537 A21 1.92119 0.00000 0.00000 -0.00374 -0.00379 1.91739 A22 1.92370 -0.00084 0.00000 -0.00875 -0.00880 1.91490 A23 1.86440 0.00069 0.00000 0.00920 0.00922 1.87363 A24 1.91516 -0.00006 0.00000 -0.00380 -0.00384 1.91132 A25 1.91163 -0.00040 0.00000 0.00049 0.00050 1.91214 A26 1.92723 0.00063 0.00000 0.00693 0.00694 1.93417 A27 1.94406 0.00055 0.00000 0.00110 0.00108 1.94514 A28 1.93430 -0.00151 0.00000 -0.01178 -0.01177 1.92253 A29 1.88282 0.00045 0.00000 0.00537 0.00538 1.88820 A30 1.90901 0.00061 0.00000 0.00107 0.00104 1.91006 A31 1.90382 -0.00047 0.00000 0.00045 0.00043 1.90425 A32 1.88862 0.00038 0.00000 0.00410 0.00412 1.89274 A33 1.91899 0.00046 0.00000 0.00366 0.00365 1.92264 A34 1.93020 -0.00044 0.00000 -0.00399 -0.00399 1.92621 A35 1.93257 0.00010 0.00000 0.00104 0.00103 1.93360 A36 1.89841 -0.00011 0.00000 -0.00154 -0.00154 1.89688 A37 1.89325 -0.00002 0.00000 0.00229 0.00228 1.89553 A38 1.88953 0.00001 0.00000 -0.00146 -0.00147 1.88806 A39 1.98287 0.00033 0.00000 0.00155 0.00153 1.98441 A40 2.13324 0.00122 0.00000 0.00487 0.00485 2.13809 A41 2.16676 -0.00155 0.00000 -0.00615 -0.00617 2.16059 A42 1.92869 -0.00017 0.00000 -0.00106 -0.00106 1.92763 A43 2.11296 -0.00029 0.00000 -0.00179 -0.00179 2.11117 A44 2.24124 0.00047 0.00000 0.00294 0.00294 2.24418 A45 1.99036 0.00051 0.00000 0.00218 0.00218 1.99255 A46 2.08556 -0.00016 0.00000 -0.00069 -0.00069 2.08486 A47 2.20715 -0.00035 0.00000 -0.00145 -0.00145 2.20570 A48 2.11470 -0.00040 0.00000 -0.00167 -0.00167 2.11303 A49 2.09345 -0.00011 0.00000 -0.00048 -0.00048 2.09297 A50 2.07503 0.00051 0.00000 0.00215 0.00215 2.07718 A51 2.10851 -0.00033 0.00000 -0.00129 -0.00129 2.10722 A52 2.09567 0.00046 0.00000 0.00252 0.00252 2.09819 A53 2.07882 -0.00013 0.00000 -0.00118 -0.00118 2.07764 A54 2.09188 -0.00058 0.00000 -0.00242 -0.00242 2.08946 A55 2.10216 -0.00034 0.00000 -0.00271 -0.00271 2.09946 A56 2.08910 0.00092 0.00000 0.00513 0.00513 2.09424 A57 2.09458 -0.00043 0.00000 -0.00180 -0.00180 2.09278 A58 2.09797 -0.00082 0.00000 -0.00334 -0.00334 2.09463 A59 2.09063 0.00125 0.00000 0.00514 0.00514 2.09577 A60 2.09347 -0.00090 0.00000 -0.00392 -0.00392 2.08955 A61 2.08903 0.00094 0.00000 0.00500 0.00500 2.09404 A62 2.10068 -0.00004 0.00000 -0.00109 -0.00109 2.09959 A63 2.10678 0.00005 0.00000 0.00035 0.00035 2.10713 A64 2.08043 0.00044 0.00000 0.00270 0.00270 2.08314 A65 2.09596 -0.00049 0.00000 -0.00307 -0.00307 2.09289 A66 2.10358 0.00096 0.00000 0.00377 0.00377 2.10736 A67 2.13583 -0.00033 0.00000 -0.00137 -0.00137 2.13446 A68 2.04359 -0.00064 0.00000 -0.00237 -0.00236 2.04122 A69 2.09236 0.00004 0.00000 0.00023 0.00023 2.09260 A70 2.08746 0.00038 0.00000 0.00239 0.00238 2.08984 A71 2.10334 -0.00042 0.00000 -0.00258 -0.00259 2.10075 A72 2.07182 -0.00063 0.00000 -0.00249 -0.00249 2.06933 A73 2.07422 0.00014 0.00000 0.00060 0.00060 2.07482 A74 2.13715 0.00049 0.00000 0.00189 0.00189 2.13904 A75 2.06415 -0.00035 0.00000 -0.00173 -0.00173 2.06242 A76 2.09424 0.00061 0.00000 0.00358 0.00358 2.09782 A77 2.12480 -0.00026 0.00000 -0.00185 -0.00185 2.12295 A78 2.07865 0.00007 0.00000 0.00029 0.00029 2.07894 A79 2.12529 -0.00035 0.00000 -0.00210 -0.00210 2.12319 A80 2.07925 0.00028 0.00000 0.00180 0.00180 2.08105 A81 2.07981 -0.00045 0.00000 -0.00186 -0.00186 2.07795 A82 2.05290 0.00006 0.00000 0.00017 0.00017 2.05307 A83 2.15047 0.00039 0.00000 0.00168 0.00168 2.15215 A84 3.13959 0.00013 0.00000 0.00774 0.00774 3.14733 A85 3.14457 -0.00015 0.00000 -0.00896 -0.00896 3.13560 D1 -0.00123 -0.00003 0.00000 -0.00290 -0.00291 -0.00414 D2 3.11466 0.00009 0.00000 0.00816 0.00820 3.12287 D3 0.00742 0.00002 0.00000 0.00177 0.00177 0.00919 D4 -3.11022 -0.00007 0.00000 -0.00230 -0.00229 -3.11251 D5 1.17304 0.00088 0.00000 0.05559 0.05561 1.22864 D6 -0.94187 0.00151 0.00000 0.06845 0.06843 -0.87344 D7 -3.03606 0.00080 0.00000 0.05950 0.05951 -2.97655 D8 0.00367 0.00000 0.00000 -0.00023 -0.00023 0.00344 D9 3.10638 -0.00003 0.00000 0.00014 0.00014 3.10652 D10 -0.00550 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-0.00179 0.00957 D29 3.13798 0.00003 0.00000 0.00100 0.00100 3.13898 D30 0.87194 0.00100 0.00000 0.06461 0.06461 0.93655 D31 2.99195 -0.00009 0.00000 0.04885 0.04885 3.04080 D32 -1.17297 0.00040 0.00000 0.05532 0.05532 -1.11765 D33 3.00668 0.00060 0.00000 0.05809 0.05809 3.06477 D34 -1.15650 -0.00049 0.00000 0.04234 0.04233 -1.11417 D35 0.96176 -0.00000 0.00000 0.04881 0.04881 1.01057 D36 -1.18614 0.00058 0.00000 0.05669 0.05669 -1.12945 D37 0.93387 -0.00051 0.00000 0.04094 0.04094 0.97480 D38 3.05213 -0.00002 0.00000 0.04741 0.04741 3.09954 D39 -1.03220 -0.00053 0.00000 -0.02835 -0.02833 -1.06053 D40 1.09747 -0.00043 0.00000 -0.03447 -0.03443 1.06304 D41 -3.12107 -0.00056 0.00000 -0.03296 -0.03295 3.12917 D42 3.13249 0.00005 0.00000 -0.01558 -0.01560 3.11689 D43 -1.02102 0.00015 0.00000 -0.02170 -0.02170 -1.04273 D44 1.04362 0.00002 0.00000 -0.02019 -0.02022 1.02341 D45 1.02362 0.00018 0.00000 -0.01817 -0.01817 1.00545 D46 -3.12989 0.00029 0.00000 -0.02428 -0.02428 3.12902 D47 -1.06524 0.00015 0.00000 -0.02278 -0.02279 -1.08803 D48 -0.02402 -0.00000 0.00000 0.02442 0.02444 0.00041 D49 3.13876 -0.00003 0.00000 0.02224 0.02226 -3.12217 D50 2.05626 0.00018 0.00000 0.02552 0.02552 2.08178 D51 -1.06414 0.00015 0.00000 0.02334 0.02334 -1.04080 D52 -2.11596 0.00024 0.00000 0.02552 0.02551 -2.09045 D53 1.04683 0.00021 0.00000 0.02335 0.02333 1.07016 D54 0.99416 -0.00039 0.00000 0.00219 0.00219 0.99635 D55 3.09096 -0.00051 0.00000 0.00008 0.00008 3.09104 D56 -1.09771 -0.00073 0.00000 -0.00368 -0.00369 -1.10140 D57 -1.15008 0.00073 0.00000 0.01563 0.01564 -1.13444 D58 0.94672 0.00061 0.00000 0.01352 0.01353 0.96025 D59 3.04123 0.00040 0.00000 0.00976 0.00976 3.05100 D60 3.07053 0.00020 0.00000 0.00979 0.00979 3.08033 D61 -1.11585 0.00007 0.00000 0.00768 0.00768 -1.10817 D62 0.97866 -0.00014 0.00000 0.00392 0.00392 0.98258 D63 2.37697 0.00009 0.00000 0.02756 0.02755 2.40453 D64 -0.79307 0.00026 0.00000 0.03994 0.03993 -0.75314 D65 -1.75618 0.00019 0.00000 0.02180 0.02181 -1.73437 D66 1.35696 0.00036 0.00000 0.03418 0.03418 1.39115 D67 0.31586 0.00018 0.00000 0.02532 0.02533 0.34119 D68 -2.85418 0.00035 0.00000 0.03771 0.03771 -2.81648 D69 -0.01204 -0.00002 0.00000 -0.00043 -0.00044 -0.01248 D70 -3.13743 -0.00006 0.00000 -0.00347 -0.00347 -3.14090 D71 3.10336 0.00007 0.00000 0.00392 0.00393 3.10729 D72 -0.02203 0.00002 0.00000 0.00089 0.00090 -0.02113 D73 2.84289 -0.00002 0.00000 -0.00046 -0.00046 2.84243 D74 -0.30290 0.00002 0.00000 0.00153 0.00153 -0.30137 D75 -0.31570 0.00003 0.00000 0.00274 0.00274 -0.31296 D76 2.82169 0.00007 0.00000 0.00473 0.00473 2.82642 D77 3.12498 0.00006 0.00000 0.00287 0.00286 3.12785 D78 -0.03731 0.00013 0.00000 0.00603 0.00603 -0.03129 D79 -0.01245 0.00002 0.00000 0.00090 0.00090 -0.01155 D80 3.10844 0.00009 0.00000 0.00407 0.00407 3.11250 D81 -3.12799 -0.00007 0.00000 -0.00320 -0.00320 -3.13118 D82 0.00774 -0.00011 0.00000 -0.00488 -0.00488 0.00286 D83 0.00950 -0.00003 0.00000 -0.00126 -0.00126 0.00824 D84 -3.13796 -0.00007 0.00000 -0.00294 -0.00294 -3.14090 D85 0.00644 0.00001 0.00000 0.00046 0.00046 0.00691 D86 3.13831 0.00003 0.00000 0.00129 0.00129 3.13960 D87 -3.11464 -0.00007 0.00000 -0.00271 -0.00271 -3.11735 D88 0.01723 -0.00004 0.00000 -0.00188 -0.00188 0.01534 D89 3.14143 -0.00004 0.00000 -0.00159 -0.00159 3.13984 D90 0.00265 -0.00003 0.00000 -0.00149 -0.00149 0.00116 D91 0.00949 -0.00005 0.00000 -0.00237 -0.00237 0.00711 D92 -3.12929 -0.00005 0.00000 -0.00227 -0.00227 -3.13156 D93 3.13886 0.00003 0.00000 0.00124 0.00123 3.14009 D94 -0.00076 0.00007 0.00000 0.00289 0.00289 0.00213 D95 -0.00556 0.00003 0.00000 0.00114 0.00114 -0.00442 D96 3.13800 0.00006 0.00000 0.00279 0.00280 3.14080 D97 -0.00059 0.00001 0.00000 0.00025 0.00025 -0.00035 D98 -3.13627 0.00004 0.00000 0.00192 0.00192 -3.13435 D99 3.13901 -0.00003 0.00000 -0.00141 -0.00141 3.13760 D100 0.00334 0.00001 0.00000 0.00026 0.00026 0.00360 D101 -3.12329 -0.00003 0.00000 -0.00186 -0.00186 -3.12515 D102 0.01154 0.00012 0.00000 0.00466 0.00466 0.01620 D103 -0.00180 -0.00000 0.00000 0.00021 0.00021 -0.00159 D104 3.13303 0.00015 0.00000 0.00673 0.00674 3.13976 D105 -0.01582 0.00009 0.00000 0.00394 0.00394 -0.01188 D106 3.12174 0.00005 0.00000 0.00197 0.00197 3.12372 D107 -3.13691 0.00004 0.00000 0.00177 0.00177 -3.13514 D108 0.00066 0.00000 0.00000 -0.00020 -0.00020 0.00046 D109 -3.13993 -0.00003 0.00000 -0.00140 -0.00140 -3.14133 D110 0.00179 -0.00000 0.00000 -0.00017 -0.00017 0.00161 D111 0.00849 -0.00019 0.00000 -0.00800 -0.00799 0.00050 D112 -3.13298 -0.00015 0.00000 -0.00676 -0.00676 -3.13974 D113 3.14122 0.00004 0.00000 0.00134 0.00134 -3.14063 D114 -0.00179 0.00005 0.00000 0.00190 0.00190 0.00011 D115 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 D116 3.13968 0.00001 0.00000 0.00066 0.00066 3.14034 D117 -0.00068 -0.00000 0.00000 -0.00008 -0.00008 -0.00076 D118 -3.14119 -0.00002 0.00000 -0.00083 -0.00083 3.14116 D119 -3.14083 -0.00002 0.00000 -0.00066 -0.00065 -3.14148 D120 0.00184 -0.00003 0.00000 -0.00141 -0.00141 0.00044 D121 3.13822 -0.00004 0.00000 -0.00181 -0.00181 3.13641 D122 0.00060 0.00000 0.00000 0.00014 0.00014 0.00073 D123 -0.00442 -0.00003 0.00000 -0.00108 -0.00108 -0.00550 D124 3.14114 0.00002 0.00000 0.00087 0.00087 -3.14118 Item Value Threshold Converged? Maximum Force 0.004937 0.000002 NO RMS Force 0.000740 0.000001 NO Maximum Displacement 0.229324 0.000006 NO RMS Displacement 0.056117 0.000004 NO Predicted change in Energy=-4.485880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998820 7.883942 6.660272 2 9 0 -1.965868 10.866605 2.833397 3 9 0 2.367046 9.355296 -0.043448 4 8 0 1.045914 8.386853 4.477425 5 7 0 1.110102 11.164674 5.106846 6 7 0 2.110717 10.883632 5.973562 7 7 0 2.724994 12.544835 4.582220 8 7 0 -0.501087 7.384726 6.477353 9 7 0 3.816535 4.334917 11.971812 10 6 0 3.052818 11.734805 5.622579 11 6 0 1.499665 12.155618 4.286591 12 6 0 -0.123593 10.406787 5.125526 13 6 0 -0.078802 9.176252 4.180558 14 6 0 -1.379314 8.330501 4.363334 15 6 0 -1.397376 7.118203 3.422017 16 6 0 -1.496008 7.859687 5.789260 17 6 0 -2.202176 7.201867 8.021584 18 6 0 -0.879023 7.010496 7.752695 19 6 0 3.018930 4.786653 11.265180 20 6 0 0.126571 6.446646 8.670251 21 6 0 -0.106917 6.386215 10.048598 22 6 0 0.835203 5.840675 10.901958 23 6 0 2.038672 5.350973 10.384146 24 6 0 2.287501 5.414497 9.010336 25 6 0 1.336213 5.958877 8.165078 26 6 0 0.063845 9.646732 2.735252 27 6 0 1.168538 9.276745 1.971752 28 6 0 1.289833 9.729237 0.669490 29 6 0 0.348131 10.550565 0.076018 30 6 0 -0.757786 10.928599 0.826026 31 6 0 -0.876278 10.473682 2.125783 32 1 0 4.004219 11.777748 6.134443 33 1 0 0.864913 12.556707 3.509684 34 1 0 0.874793 7.968618 5.341574 35 1 0 -2.235592 8.969540 4.139403 36 1 0 -2.746793 6.966228 8.923203 37 1 0 -1.026015 6.783097 10.464121 38 1 0 0.647649 5.799196 11.968551 39 1 0 3.221018 5.035181 8.610865 40 1 0 1.522941 6.003503 7.099427 41 1 0 1.927160 8.637043 2.400945 42 1 0 0.482117 10.883245 -0.946106 43 1 0 -1.529147 11.570334 0.417678 44 1 0 -0.948279 11.063799 4.850870 45 1 0 -0.268144 10.079335 6.154289 46 1 0 -0.514330 6.499270 3.588961 47 1 0 -2.287863 6.512272 3.600002 48 1 0 -1.406188 7.438101 2.378603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960668 0.000000 3 F 8.711904 5.416128 0.000000 4 O 4.623593 4.233536 4.808489 0.000000 5 N 5.482661 3.836536 5.601722 2.848962 0.000000 6 N 5.964653 5.145821 6.213367 3.099378 1.353297 7 N 7.668395 5.280060 5.630106 4.485434 2.188140 8 N 2.553693 5.248569 7.391223 2.719776 4.331539 9 N 9.341151 12.633675 13.102355 8.958815 10.054756 10 C 7.247639 5.806937 6.183544 4.067902 2.089300 11 C 6.642134 3.972813 5.229091 3.800777 1.344079 12 C 4.121543 2.976451 5.833285 2.422378 1.448015 13 C 4.042964 2.869347 4.884307 1.405797 2.495060 14 C 2.845723 3.019366 5.874108 2.428564 3.844806 15 C 3.692868 3.836688 5.584345 2.948393 5.049755 16 C 1.737151 4.242575 7.154057 2.908639 4.263853 17 C 1.718441 6.356369 9.516291 4.951297 5.930491 18 C 2.539653 6.344312 8.764411 4.040685 5.311716 19 C 8.186067 11.528616 12.214030 7.932708 9.069060 20 C 3.984207 7.614670 9.455609 4.710561 5.993744 21 C 4.699685 8.694176 10.806726 6.030716 6.981097 22 C 6.071785 9.909977 11.597458 6.913903 7.874253 23 C 6.757181 10.172135 11.174845 6.715020 7.906406 24 C 6.290163 9.272066 9.874576 5.560910 7.048974 25 C 4.976227 7.963438 8.943052 4.424718 6.041873 26 C 5.281394 2.370117 3.620890 2.363667 3.003874 27 C 6.425652 3.618645 2.345980 2.661831 3.660124 28 C 7.595205 4.071326 1.344805 4.044980 4.667217 29 C 7.852729 3.613532 2.349247 4.953880 5.125130 30 C 6.952021 2.343682 3.604975 4.800679 4.676554 31 C 5.636801 1.357319 4.059003 3.685091 3.648275 32 H 8.029993 6.882516 6.834834 4.795357 3.131729 33 H 6.832962 3.365580 5.013002 4.284503 2.132792 34 H 4.092801 4.770601 5.757444 0.975170 3.213291 35 H 2.848827 2.318891 6.231319 3.349935 4.116822 36 H 2.454908 7.273824 10.595274 6.013962 6.860551 37 H 4.424149 8.705533 11.337464 6.534941 7.243039 38 H 6.769101 10.768479 12.644774 7.935462 8.722684 39 H 7.113834 9.710223 9.710294 5.748923 7.369179 40 H 4.916831 7.349867 7.935219 3.575305 5.547838 41 H 6.555479 4.507064 2.585430 2.269572 3.791887 42 H 8.886491 4.503060 2.588896 5.997043 6.091945 43 H 7.397256 2.553755 4.505480 5.766024 5.396155 44 H 4.194061 2.268164 6.153431 3.358915 2.076687 45 H 3.540107 3.811874 6.773508 2.720867 2.043199 46 H 4.186043 4.663845 5.445513 2.605128 5.168050 47 H 3.428147 4.433009 6.559397 3.924027 5.954963 48 H 4.589983 3.503530 4.876399 3.364221 5.259503 6 7 8 9 10 6 N 0.000000 7 N 2.252280 0.000000 8 N 4.395188 6.373842 0.000000 9 N 9.042925 11.099562 7.624453 0.000000 10 C 1.317284 1.358663 5.681907 9.780305 0.000000 11 C 2.199365 1.319212 5.618173 11.206868 2.091467 12 C 2.436943 3.602900 3.332085 9.963125 3.478546 13 C 3.305149 4.401132 2.943324 9.965732 4.293327 14 C 4.614286 5.886754 2.476863 10.042434 5.728767 15 C 5.744176 6.912912 3.195222 10.393775 6.779359 16 C 4.710274 6.420625 1.299588 8.880939 5.977971 17 C 6.029165 8.040743 2.304732 7.749102 7.342868 18 C 5.206250 7.325965 1.381804 6.856233 6.505064 19 C 8.123991 10.243912 6.485660 1.157397 8.950805 20 C 5.558400 7.787921 2.466324 5.382893 6.768740 21 C 6.461469 8.708020 3.729100 4.827013 7.627645 22 C 7.165713 9.405114 4.873079 3.507169 8.217690 23 C 7.075928 9.267418 5.084246 2.591110 8.028345 24 C 6.258170 8.404840 4.251356 3.503395 7.211720 25 C 5.445715 7.624987 2.873523 4.824984 6.540059 26 C 4.025700 4.346494 4.408984 11.296553 4.650878 27 C 4.414100 4.462904 5.164090 11.464500 4.787599 28 C 5.489960 5.029586 6.514246 12.775970 5.627034 29 C 6.164306 5.471055 7.191717 13.862684 6.283477 30 C 5.893001 5.371310 6.675510 13.734249 6.178802 31 C 4.888313 4.826274 5.349633 12.516038 5.408864 32 H 2.100161 2.152727 6.301906 9.460752 1.081209 33 H 3.228297 2.147179 6.117385 12.162134 3.150679 34 H 3.228657 4.994159 1.877224 8.112810 4.359692 35 H 5.091001 6.130761 3.314536 10.929529 6.149290 36 H 6.902307 8.938984 3.346718 7.700330 8.201763 37 H 6.842412 9.047898 4.065935 5.631785 8.037214 38 H 7.995746 10.216501 5.829816 3.490840 9.015966 39 H 6.510954 8.536447 4.891452 3.484390 7.337786 40 H 5.042690 7.111279 2.528130 5.637809 6.113054 41 H 4.224270 4.545915 4.907319 10.662060 4.608922 42 H 7.108738 6.193042 8.265232 14.861748 7.105018 43 H 6.677426 6.032477 7.436120 14.643278 6.936314 44 H 3.263488 3.969707 4.047346 10.894454 4.129716 45 H 2.517645 4.184372 2.723885 9.139284 3.748611 46 H 5.639133 6.930270 3.021094 9.680548 6.653643 47 H 6.640037 7.904765 3.497555 10.587340 7.738768 48 H 6.096232 6.928300 4.197834 11.355010 6.990549 11 12 13 14 15 11 C 0.000000 12 C 2.529267 0.000000 13 C 3.373340 1.552156 0.000000 14 C 4.788103 2.543370 1.562061 0.000000 15 C 5.875022 3.916535 2.559216 1.534950 0.000000 16 C 5.448587 2.968465 2.515898 1.506170 2.482613 17 C 7.224504 4.793659 4.812525 3.915828 4.670195 18 C 6.644119 4.359757 4.253354 3.671576 4.362920 19 C 10.262091 8.897006 8.891366 8.918458 9.298123 20 C 7.327634 5.320749 5.258353 4.936207 5.506121 21 C 8.310707 6.356250 6.497614 6.141780 6.790631 22 C 9.169684 7.425351 7.559015 7.338728 7.909868 23 C 9.152809 7.608530 7.589530 7.537267 7.962460 24 C 8.269049 6.769645 6.563303 6.598731 6.907260 25 C 7.312249 5.581560 5.313207 5.239461 5.595818 26 C 3.280661 2.515198 1.526633 2.542798 3.000046 27 C 3.708913 3.590667 2.538657 3.620303 3.653285 28 C 4.360593 4.723675 3.808747 4.767106 4.649193 29 C 4.650929 5.073531 4.349512 5.127750 5.101334 30 C 4.310124 4.377235 3.845078 4.432715 4.654822 31 C 3.625342 3.093455 2.557615 3.138933 3.634694 32 H 3.135305 4.465007 5.220777 6.633458 7.631897 33 H 1.080447 2.865352 3.573254 4.860667 5.890922 34 H 4.362846 2.643505 1.927610 2.483730 3.093648 35 H 4.911710 2.738366 2.167064 1.091663 2.155157 36 H 8.152321 5.756820 5.873250 4.952136 5.666311 37 H 8.567668 6.515067 6.790256 6.303879 7.059847 38 H 10.007125 8.285632 8.519688 8.267733 8.886234 39 H 8.506647 7.224138 6.903977 7.075571 7.252082 40 H 6.764696 5.098654 4.599099 4.617814 4.826401 41 H 4.014821 3.841995 2.735260 3.857163 3.794996 42 H 5.480461 6.120344 5.432415 6.178315 6.065355 43 H 4.948206 5.049084 4.689818 5.107560 5.372605 44 H 2.739143 1.089590 2.183608 2.809697 4.220313 45 H 3.305208 1.089254 2.178767 2.738729 4.184349 46 H 6.044595 4.216917 2.775950 2.168238 1.091200 47 H 6.831115 4.709409 3.509100 2.171197 1.091695 48 H 5.859980 4.243080 2.833755 2.176295 1.091387 16 17 18 19 20 16 C 0.000000 17 C 2.432010 0.000000 18 C 2.226404 1.363693 0.000000 19 C 7.733945 6.604098 5.698865 0.000000 20 C 3.595770 2.532625 1.473450 4.225514 0.000000 21 C 4.716212 3.027240 2.501408 3.716126 1.399288 22 C 5.970816 4.401712 3.771592 2.451848 2.418652 23 C 6.316691 5.195411 4.265149 1.433731 2.791785 24 C 5.537981 4.932496 3.762413 2.452243 2.418803 25 C 4.156810 3.753106 2.486611 3.717025 1.398697 26 C 3.866994 6.249602 5.745735 10.252442 6.743048 27 C 4.866337 7.229613 6.538172 10.485832 7.346091 28 C 6.121126 8.522618 7.890962 11.818949 8.725868 29 C 6.578967 8.991655 8.542210 12.866747 9.526388 30 C 5.881912 8.231091 7.958956 12.687120 9.077547 31 C 4.542918 6.871917 6.607254 11.447424 7.749373 32 H 6.761868 7.938471 7.013664 8.727581 7.063082 33 H 5.729957 7.644513 7.197562 11.187548 8.031777 34 H 2.415158 4.151879 3.131673 7.057714 3.735817 35 H 2.121505 4.265807 4.328280 9.791998 5.698543 36 H 3.490606 1.079375 2.204680 6.593858 2.930899 37 H 4.820194 2.743121 2.724913 4.581382 2.158616 38 H 6.857443 5.066314 4.644504 2.672630 3.401396 39 H 6.179775 5.869651 4.631270 2.673573 3.401670 40 H 3.778361 4.020316 2.685186 4.590447 2.147956 41 H 4.878836 7.120585 6.257918 9.725848 6.880709 42 H 7.643300 10.058699 9.618733 13.882340 10.596421 43 H 6.528698 8.795218 8.661250 13.578351 9.853859 44 H 3.383330 5.151719 4.985444 9.812476 6.087781 45 H 2.562759 3.937904 3.513665 8.058445 4.436473 46 H 2.766900 4.794852 4.210823 8.622141 5.121819 47 H 2.689872 4.475855 4.413380 9.481285 5.616158 48 H 3.437788 5.703739 5.416790 10.275363 6.551120 21 22 23 24 25 21 C 0.000000 22 C 1.383267 0.000000 23 C 2.405800 1.398669 0.000000 24 C 2.784863 2.422609 1.397607 0.000000 25 C 2.410993 2.784869 2.405672 1.384110 0.000000 26 C 8.009067 9.043017 8.992167 7.888799 6.685971 27 C 8.672796 9.574251 9.324012 8.106214 7.028062 28 C 10.054570 10.955867 10.681971 9.443625 8.390567 29 C 10.816710 11.816145 11.668384 10.486295 9.353758 30 C 10.301103 11.399517 11.414366 10.327731 9.107396 31 C 8.948201 10.070510 10.145917 9.110539 7.858223 32 H 7.828836 8.247466 7.951528 7.190887 6.715727 33 H 9.043053 9.987576 10.027888 9.126450 8.088645 34 H 5.061998 5.953787 5.799501 4.688187 3.496304 35 H 6.791421 8.059263 8.388097 7.538082 6.166680 36 H 2.927776 4.244177 5.257763 5.268736 4.273224 37 H 1.083935 2.131663 3.383737 3.868584 3.397802 38 H 2.144804 1.083751 2.155502 3.404136 3.868595 39 H 3.868788 3.404415 2.154575 1.083933 2.145794 40 H 3.391241 3.867653 3.388385 2.140807 1.082807 41 H 8.227411 9.015502 8.633782 7.361977 6.383339 42 H 11.893433 12.881336 12.704468 11.502059 10.391947 43 H 11.029617 12.179461 12.277633 11.238101 9.986038 44 H 7.043015 8.190086 8.495611 7.725675 6.501008 45 H 5.369429 6.459409 6.750592 6.037304 4.857510 46 H 6.473459 7.465582 7.349213 6.198249 4.965620 47 H 6.808583 7.970141 8.129707 7.170132 5.854921 48 H 7.850057 8.956740 8.961690 7.856093 6.572074 26 27 28 29 30 26 C 0.000000 27 C 1.392900 0.000000 28 C 2.403587 1.383961 0.000000 29 C 2.822987 2.426827 1.383326 0.000000 30 C 2.442008 2.784248 2.378175 1.388695 0.000000 31 C 1.392526 2.374375 2.714227 2.388854 1.382157 32 H 5.623369 5.623531 6.436614 7.181745 7.181715 33 H 3.115992 3.635323 4.030117 4.010203 3.533540 34 H 3.204156 3.626732 5.010031 5.888115 5.640654 35 H 2.778064 4.047368 5.004604 5.068171 4.123141 36 H 7.305856 8.306081 9.594392 10.034874 9.231512 37 H 8.314062 9.118919 10.487026 11.135294 10.495238 38 H 10.019889 10.597201 11.980251 12.810057 12.346736 39 H 8.109068 8.141337 9.424918 10.560140 10.543575 40 H 5.869251 6.093666 7.435020 8.448918 8.295411 41 H 2.145501 1.081172 2.144064 3.400027 3.865299 42 H 3.905933 3.400869 2.143430 1.083220 2.163300 43 H 3.407201 3.866937 3.376343 2.163523 1.083314 44 H 2.740130 3.995472 4.926879 4.974263 4.031617 45 H 3.462250 4.494644 5.712520 6.127579 5.417692 46 H 3.312042 3.627917 4.712856 5.431169 5.226092 47 H 4.012875 4.715954 5.633532 5.972833 5.435073 48 H 2.676985 3.189883 3.929237 4.250525 3.874855 31 32 33 34 35 31 C 0.000000 32 H 6.448969 0.000000 33 H 3.047281 4.165499 0.000000 34 H 4.436542 4.993137 4.940291 0.000000 35 H 2.857419 7.127514 4.783036 3.481602 0.000000 36 H 7.874387 8.746660 8.579280 5.191218 5.211461 37 H 9.119799 8.306377 9.234413 5.590977 6.800417 38 H 11.002420 9.002581 10.828831 6.976734 8.925229 39 H 9.403266 7.225530 9.388644 4.979768 8.077607 40 H 7.104638 6.358447 7.500916 2.715109 5.629004 41 H 3.362770 5.302567 4.209684 3.193989 4.523416 42 H 3.383708 7.958613 4.775047 6.941481 6.075410 43 H 2.132254 7.958804 4.032983 6.557136 4.595044 44 H 2.789179 5.165706 2.704665 3.625538 2.559156 45 H 4.093190 4.597618 3.796726 2.534154 3.026922 46 H 4.250629 7.399938 6.212981 2.675873 3.060713 47 H 4.456305 8.587137 6.817869 3.893124 2.516318 48 H 3.091840 7.887419 5.712913 3.776708 2.476618 36 37 38 39 40 36 H 0.000000 37 H 2.317120 0.000000 38 H 4.707265 2.456119 0.000000 39 H 6.280228 4.952479 4.298837 0.000000 40 H 4.741690 4.292564 4.951389 2.470943 0.000000 41 H 8.196176 8.784826 10.061293 7.294559 5.401357 42 H 11.098294 12.217977 13.880321 11.534172 9.467090 43 H 9.748047 11.140099 13.094546 11.506546 9.216866 44 H 6.050507 7.059678 8.995800 8.238012 6.063789 45 H 4.847888 5.478522 7.277630 6.607004 4.551228 46 H 5.801386 6.900015 8.488688 6.427744 4.088964 47 H 5.362198 6.984393 8.897097 7.591990 5.198754 48 H 6.697140 8.120910 9.943408 8.125647 5.737948 41 42 43 44 45 41 H 0.000000 42 H 4.282094 0.000000 43 H 4.948091 2.525307 0.000000 44 H 4.489925 5.973571 4.499686 0.000000 45 H 4.581174 7.185038 6.059861 1.769366 0.000000 46 H 3.455767 6.385842 6.066513 4.755591 4.411165 47 H 4.870195 6.888054 6.023855 4.906685 4.829864 48 H 3.542480 5.146688 4.575554 4.412196 4.746269 46 47 48 46 H 0.000000 47 H 1.773615 0.000000 48 H 1.772507 1.768142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300233 0.0731663 0.0658575 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.3079840862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-75043.chk" B after Tr= 0.046281 -0.016864 0.021194 Rot= 0.999999 0.000633 0.000483 -0.000886 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2490 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2522 509. Error on total polarization charges = 0.01105 SCF Done: E(RCAM-B3LYP) = -1794.77840092 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 0.001049813 -0.000472928 -0.000527604 2 9 -0.000051329 -0.000626441 -0.000219973 3 9 0.000904083 -0.000333041 -0.000504161 4 8 0.002926734 0.002630475 -0.003710899 5 7 0.002808165 0.000777617 0.000943934 6 7 -0.000398615 -0.001282851 0.001341723 7 7 0.000911069 0.001472139 -0.000520814 8 7 -0.001190730 -0.001185258 0.001587003 9 7 -0.000186262 -0.000212054 0.000214056 10 6 -0.002486083 -0.000092297 -0.001702882 11 6 -0.000259057 -0.000609026 0.000586930 12 6 -0.000536519 -0.000144687 -0.000557604 13 6 -0.000278384 0.000264203 0.000054319 14 6 0.000661165 -0.000041991 -0.000592275 15 6 -0.000340734 -0.000001810 -0.000117182 16 6 -0.002892250 0.001244637 0.000098472 17 6 0.000497311 0.000053103 -0.000251409 18 6 0.000174969 -0.000298494 0.000909157 19 6 0.000553554 0.000343963 -0.000343022 20 6 0.000195721 -0.000096541 -0.000015835 21 6 -0.000127224 0.000107053 -0.000283527 22 6 0.000413978 -0.000206663 0.000038884 23 6 -0.000610867 -0.000008951 0.000170639 24 6 0.000339409 -0.000201310 0.000230906 25 6 -0.000457271 0.000269929 0.000111679 26 6 0.000006038 -0.000444635 0.000379153 27 6 -0.000109610 -0.000198942 0.000123906 28 6 -0.001336136 0.000492597 0.000948730 29 6 0.000505557 -0.000164047 -0.000337658 30 6 -0.000092837 -0.000001887 0.000111009 31 6 -0.000522810 0.000007479 0.000270018 32 1 -0.000206732 -0.000061807 -0.000079268 33 1 0.000347698 0.000262597 0.000067433 34 1 -0.000529522 -0.001556240 0.001816523 35 1 -0.000179052 0.000176239 -0.000137721 36 1 -0.000015275 0.000051096 -0.000107283 37 1 0.000021200 -0.000044100 -0.000027370 38 1 0.000007033 -0.000004048 -0.000084222 39 1 -0.000099516 0.000024995 0.000041821 40 1 0.000084164 -0.000154469 0.000027873 41 1 0.000109438 -0.000104694 0.000063048 42 1 -0.000129891 0.000040926 0.000046871 43 1 0.000029321 0.000002264 -0.000052784 44 1 0.000432804 0.000329376 0.000063256 45 1 0.000219687 0.000055606 -0.000169115 46 1 -0.000036041 -0.000001438 0.000011760 47 1 -0.000086720 -0.000096762 -0.000006920 48 1 -0.000039445 0.000041112 0.000090427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710899 RMS 0.000789395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003378260 RMS 0.000669692 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= -2.16D-04 DEPred=-4.49D-04 R= 4.81D-01 Trust test= 4.81D-01 RLast= 2.34D-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 0.01324 0.01478 Eigenvalues --- 0.01626 0.01653 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 0.06668 0.07263 0.09537 0.12730 Eigenvalues --- 0.15363 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 0.16410 Eigenvalues --- 0.17232 0.17600 0.18970 0.21982 0.22123 Eigenvalues --- 0.22367 0.22854 0.23418 0.23522 0.23649 Eigenvalues --- 0.23815 0.24324 0.24515 0.24718 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26113 0.27418 0.28968 0.29301 Eigenvalues --- 0.30550 0.31114 0.32759 0.34155 0.34542 Eigenvalues --- 0.34658 0.34685 0.34716 0.34822 0.35087 Eigenvalues --- 0.35402 0.35477 0.35533 0.35555 0.35582 Eigenvalues --- 0.35625 0.35648 0.35845 0.35909 0.36064 Eigenvalues --- 0.36234 0.38252 0.40302 0.42156 0.42796 Eigenvalues --- 0.43308 0.43522 0.44345 0.46063 0.46152 Eigenvalues --- 0.46976 0.47085 0.47180 0.47219 0.47422 Eigenvalues --- 0.48242 0.48419 0.48597 0.50019 0.51658 Eigenvalues --- 0.52297 0.53274 0.54130 0.56042 0.59422 Eigenvalues --- 0.62500 0.64935 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.89981850D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92959 0.07041 Iteration 1 RMS(Cart)= 0.08009022 RMS(Int)= 0.00107921 Iteration 2 RMS(Cart)= 0.00197124 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28274 -0.00104 0.00014 -0.00333 -0.00319 3.27955 R2 3.24738 0.00012 0.00019 -0.00176 -0.00158 3.24581 R3 2.56496 -0.00026 0.00022 -0.00245 -0.00224 2.56272 R4 2.54131 0.00108 -0.00046 0.00578 0.00532 2.54663 R5 2.65657 0.00091 -0.00042 0.00542 0.00500 2.66157 R6 1.84280 0.00237 -0.00019 0.00476 0.00457 1.84737 R7 2.55736 -0.00110 -0.00020 0.00073 0.00052 2.55788 R8 2.53994 0.00013 0.00041 -0.00388 -0.00347 2.53647 R9 2.73635 0.00084 -0.00047 0.00606 0.00558 2.74193 R10 2.48931 0.00005 -0.00004 0.00040 0.00036 2.48967 R11 2.56750 -0.00010 -0.00004 0.00031 0.00026 2.56776 R12 2.49295 -0.00062 -0.00056 0.00491 0.00435 2.49730 R13 2.45586 0.00139 -0.00010 0.00240 0.00230 2.45817 R14 2.61123 0.00028 -0.00008 0.00123 0.00114 2.61237 R15 2.18716 0.00009 -0.00010 0.00098 0.00088 2.18805 R16 2.04319 -0.00022 -0.00009 0.00048 0.00039 2.04358 R17 2.04175 -0.00015 0.00003 -0.00054 -0.00052 2.04123 R18 2.93315 0.00052 0.00004 0.00077 0.00082 2.93397 R19 2.05903 -0.00014 0.00014 -0.00160 -0.00146 2.05756 R20 2.05839 -0.00021 0.00007 -0.00105 -0.00099 2.05741 R21 2.95187 0.00238 0.00025 0.00330 0.00355 2.95541 R22 2.88492 -0.00126 -0.00017 -0.00105 -0.00121 2.88371 R23 2.90064 0.00007 0.00000 0.00014 0.00014 2.90078 R24 2.84625 0.00212 0.00005 0.00377 0.00382 2.85007 R25 2.06294 0.00027 0.00011 -0.00063 -0.00051 2.06243 R26 2.06207 -0.00003 -0.00004 0.00039 0.00034 2.06241 R27 2.06300 0.00012 0.00008 -0.00055 -0.00047 2.06254 R28 2.06242 -0.00007 -0.00001 -0.00004 -0.00005 2.06237 R29 2.57701 -0.00062 -0.00002 -0.00065 -0.00068 2.57633 R30 2.03972 -0.00009 -0.00004 0.00027 0.00023 2.03995 R31 2.78442 0.00021 0.00003 0.00009 0.00012 2.78454 R32 2.70936 0.00012 0.00017 -0.00148 -0.00131 2.70805 R33 2.64427 -0.00014 -0.00016 0.00141 0.00125 2.64552 R34 2.64315 -0.00017 -0.00019 0.00169 0.00149 2.64464 R35 2.61400 0.00026 0.00003 0.00002 0.00005 2.61405 R36 2.04834 -0.00004 0.00006 -0.00062 -0.00057 2.04777 R37 2.64310 -0.00034 -0.00016 0.00113 0.00096 2.64407 R38 2.04799 -0.00008 0.00001 -0.00027 -0.00026 2.04774 R39 2.64109 -0.00018 -0.00013 0.00104 0.00091 2.64200 R40 2.61559 0.00030 0.00005 -0.00014 -0.00008 2.61551 R41 2.04834 -0.00011 -0.00001 -0.00011 -0.00012 2.04821 R42 2.04621 -0.00002 0.00001 -0.00014 -0.00013 2.04608 R43 2.63220 -0.00041 -0.00009 0.00034 0.00025 2.63245 R44 2.63149 -0.00009 -0.00001 -0.00005 -0.00005 2.63144 R45 2.61531 -0.00028 0.00004 -0.00073 -0.00070 2.61461 R46 2.04312 0.00016 0.00003 0.00002 0.00005 2.04316 R47 2.61411 -0.00010 0.00003 -0.00042 -0.00039 2.61371 R48 2.62425 0.00025 0.00004 -0.00001 0.00003 2.62428 R49 2.04699 -0.00005 -0.00001 0.00003 0.00001 2.04700 R50 2.61190 0.00008 -0.00004 0.00047 0.00044 2.61233 R51 2.04717 -0.00000 0.00002 -0.00021 -0.00019 2.04698 A1 1.56141 0.00084 -0.00006 0.00260 0.00254 1.56394 A2 1.86249 0.00029 0.00081 -0.00684 -0.00603 1.85646 A3 1.90673 0.00096 0.00019 0.00053 0.00071 1.90745 A4 2.10947 -0.00032 -0.00053 0.00446 0.00393 2.11340 A5 2.26620 -0.00063 0.00033 -0.00479 -0.00446 2.26174 A6 1.79668 -0.00180 -0.00060 0.00097 0.00037 1.79705 A7 1.79241 -0.00161 -0.00038 -0.00056 -0.00093 1.79148 A8 1.95872 0.00116 0.00025 0.00092 0.00117 1.95989 A9 2.00061 0.00206 0.00068 -0.00095 -0.00027 2.00034 A10 2.12804 -0.00109 -0.00033 0.00013 -0.00020 2.12783 A11 2.15453 -0.00097 -0.00035 0.00081 0.00046 2.15499 A12 1.92834 0.00039 0.00010 0.00002 0.00012 1.92846 A13 2.14390 0.00021 0.00012 -0.00012 -0.00000 2.14389 A14 2.21092 -0.00060 -0.00023 0.00005 -0.00018 2.21074 A15 1.96330 0.00114 0.00029 0.00044 0.00073 1.96403 A16 1.90286 -0.00064 0.00029 -0.00415 -0.00386 1.89901 A17 1.85729 -0.00049 -0.00053 0.00171 0.00118 1.85847 A18 1.92455 0.00021 -0.00017 0.00484 0.00468 1.92923 A19 1.91825 -0.00048 -0.00012 -0.00133 -0.00146 1.91679 A20 1.89537 0.00021 0.00023 -0.00176 -0.00154 1.89383 A21 1.91739 -0.00078 0.00027 -0.00226 -0.00199 1.91540 A22 1.91490 0.00248 0.00062 0.00867 0.00929 1.92420 A23 1.87363 -0.00114 -0.00065 -0.00185 -0.00249 1.87113 A24 1.91132 -0.00033 0.00027 -0.00134 -0.00107 1.91025 A25 1.91214 0.00151 -0.00004 0.00181 0.00177 1.91390 A26 1.93417 -0.00175 -0.00049 -0.00503 -0.00552 1.92865 A27 1.94514 -0.00080 -0.00008 0.00286 0.00273 1.94786 A28 1.92253 0.00338 0.00083 0.01128 0.01208 1.93461 A29 1.88820 -0.00104 -0.00038 -0.00513 -0.00548 1.88272 A30 1.91006 -0.00119 -0.00007 0.00195 0.00180 1.91186 A31 1.90425 0.00066 -0.00003 -0.00473 -0.00477 1.89948 A32 1.89274 -0.00104 -0.00029 -0.00675 -0.00702 1.88572 A33 1.92264 0.00002 -0.00026 0.00264 0.00238 1.92502 A34 1.92621 0.00007 0.00028 -0.00250 -0.00222 1.92399 A35 1.93360 -0.00011 -0.00007 0.00027 0.00020 1.93380 A36 1.89688 -0.00003 0.00011 -0.00115 -0.00104 1.89583 A37 1.89553 0.00005 -0.00016 0.00181 0.00165 1.89718 A38 1.88806 0.00000 0.00010 -0.00110 -0.00099 1.88707 A39 1.98441 -0.00138 -0.00011 -0.00224 -0.00238 1.98203 A40 2.13809 -0.00102 -0.00034 0.00051 0.00013 2.13822 A41 2.16059 0.00240 0.00043 0.00156 0.00196 2.16255 A42 1.92763 0.00019 0.00007 -0.00059 -0.00052 1.92711 A43 2.11117 -0.00017 0.00013 -0.00165 -0.00152 2.10965 A44 2.24418 -0.00002 -0.00021 0.00223 0.00202 2.24621 A45 1.99255 -0.00081 -0.00015 -0.00065 -0.00081 1.99173 A46 2.08486 0.00062 0.00005 0.00116 0.00121 2.08607 A47 2.20570 0.00019 0.00010 -0.00048 -0.00038 2.20533 A48 2.11303 -0.00019 0.00012 -0.00164 -0.00153 2.11151 A49 2.09297 0.00037 0.00003 0.00060 0.00063 2.09360 A50 2.07718 -0.00018 -0.00015 0.00105 0.00090 2.07808 A51 2.10722 0.00009 0.00009 -0.00065 -0.00056 2.10666 A52 2.09819 -0.00005 -0.00018 0.00159 0.00142 2.09961 A53 2.07764 -0.00004 0.00008 -0.00091 -0.00083 2.07681 A54 2.08946 0.00004 0.00017 -0.00159 -0.00142 2.08804 A55 2.09946 -0.00003 0.00019 -0.00194 -0.00175 2.09770 A56 2.09424 -0.00002 -0.00036 0.00353 0.00317 2.09741 A57 2.09278 0.00016 0.00013 -0.00083 -0.00070 2.09208 A58 2.09463 -0.00011 0.00024 -0.00259 -0.00235 2.09228 A59 2.09577 -0.00005 -0.00036 0.00342 0.00305 2.09883 A60 2.08955 0.00001 0.00028 -0.00271 -0.00243 2.08712 A61 2.09404 -0.00001 -0.00035 0.00345 0.00309 2.09713 A62 2.09959 0.00000 0.00008 -0.00074 -0.00067 2.09892 A63 2.10713 0.00008 -0.00002 0.00050 0.00047 2.10760 A64 2.08314 0.00011 -0.00019 0.00233 0.00214 2.08528 A65 2.09289 -0.00019 0.00022 -0.00285 -0.00263 2.09026 A66 2.10736 -0.00041 -0.00027 0.00167 0.00138 2.10874 A67 2.13446 0.00003 0.00010 -0.00078 -0.00070 2.13376 A68 2.04122 0.00037 0.00017 -0.00071 -0.00056 2.04067 A69 2.09260 -0.00020 -0.00002 -0.00052 -0.00054 2.09206 A70 2.08984 0.00010 -0.00017 0.00198 0.00181 2.09165 A71 2.10075 0.00010 0.00018 -0.00145 -0.00127 2.09948 A72 2.06933 -0.00022 0.00018 -0.00229 -0.00211 2.06722 A73 2.07482 -0.00001 -0.00004 0.00040 0.00036 2.07517 A74 2.13904 0.00023 -0.00013 0.00189 0.00176 2.14080 A75 2.06242 -0.00013 0.00012 -0.00146 -0.00134 2.06108 A76 2.09782 0.00020 -0.00025 0.00316 0.00291 2.10073 A77 2.12295 -0.00007 0.00013 -0.00170 -0.00157 2.12138 A78 2.07894 -0.00005 -0.00002 0.00020 0.00018 2.07912 A79 2.12319 -0.00004 0.00015 -0.00170 -0.00155 2.12164 A80 2.08105 0.00009 -0.00013 0.00150 0.00137 2.08243 A81 2.07795 -0.00006 0.00013 -0.00143 -0.00131 2.07664 A82 2.05307 0.00029 -0.00001 0.00086 0.00084 2.05391 A83 2.15215 -0.00023 -0.00012 0.00061 0.00049 2.15264 A84 3.14733 -0.00053 -0.00055 -0.01457 -0.01511 3.13222 A85 3.13560 0.00043 0.00063 0.00996 0.01059 3.14619 D1 -0.00414 0.00023 0.00020 0.00816 0.00836 0.00422 D2 3.12287 -0.00018 -0.00058 -0.00495 -0.00552 3.11735 D3 0.00919 -0.00015 -0.00012 -0.00562 -0.00575 0.00344 D4 -3.11251 -0.00007 0.00016 -0.00519 -0.00504 -3.11755 D5 1.22864 0.00034 -0.00392 0.05576 0.05184 1.28048 D6 -0.87344 -0.00033 -0.00482 0.05337 0.04855 -0.82489 D7 -2.97655 0.00104 -0.00419 0.05559 0.05140 -2.92515 D8 0.00344 -0.00007 0.00002 -0.00255 -0.00254 0.00091 D9 3.10652 0.00003 -0.00001 0.00217 0.00218 3.10870 D10 -0.00304 -0.00003 -0.00017 0.00169 0.00151 -0.00152 D11 -3.13642 0.00012 -0.00037 0.00726 0.00689 -3.12953 D12 -3.10157 -0.00016 -0.00012 -0.00388 -0.00399 -3.10555 D13 0.04823 -0.00001 -0.00032 0.00170 0.00139 0.04962 D14 -1.58052 0.00034 -0.00060 0.01425 0.01364 -1.56688 D15 2.56220 -0.00024 -0.00080 0.01073 0.00993 2.57213 D16 0.52099 0.00010 -0.00093 0.01398 0.01305 0.53403 D17 1.51371 0.00051 -0.00065 0.02025 0.01960 1.53331 D18 -0.62676 -0.00007 -0.00084 0.01673 0.01589 -0.61087 D19 -2.66797 0.00027 -0.00097 0.01998 0.01901 -2.64896 D20 -0.00285 0.00014 0.00014 0.00268 0.00283 -0.00002 D21 3.13306 0.00001 0.00003 0.00008 0.00011 3.13317 D22 0.00111 -0.00016 -0.00024 -0.00172 -0.00197 -0.00085 D23 -3.13470 -0.00002 -0.00013 0.00093 0.00080 -3.13390 D24 0.00120 0.00011 0.00024 -0.00004 0.00020 0.00140 D25 3.13419 -0.00005 0.00045 -0.00589 -0.00543 3.12876 D26 -0.00211 -0.00023 -0.00022 -0.00831 -0.00852 -0.01063 D27 -3.12891 0.00021 0.00058 0.00502 0.00560 -3.12331 D28 0.00957 0.00011 0.00013 0.00385 0.00398 0.01355 D29 3.13898 0.00011 -0.00007 0.00567 0.00560 -3.13861 D30 0.93655 -0.00131 -0.00455 0.00962 0.00508 0.94163 D31 3.04080 0.00105 -0.00344 0.01806 0.01462 3.05542 D32 -1.11765 -0.00036 -0.00390 0.01213 0.00823 -1.10942 D33 3.06477 -0.00119 -0.00409 0.00807 0.00399 3.06876 D34 -1.11417 0.00117 -0.00298 0.01651 0.01353 -1.10064 D35 1.01057 -0.00024 -0.00344 0.01058 0.00715 1.01771 D36 -1.12945 -0.00110 -0.00399 0.00809 0.00410 -1.12535 D37 0.97480 0.00126 -0.00288 0.01653 0.01365 0.98845 D38 3.09954 -0.00015 -0.00334 0.01060 0.00726 3.10680 D39 -1.06053 0.00055 0.00199 0.04556 0.04754 -1.01299 D40 1.06304 0.00082 0.00242 0.05771 0.06016 1.12320 D41 3.12917 0.00088 0.00232 0.05296 0.05528 -3.09874 D42 3.11689 0.00016 0.00110 0.04376 0.04485 -3.12145 D43 -1.04273 0.00044 0.00153 0.05592 0.05747 -0.98526 D44 1.02341 0.00050 0.00142 0.05116 0.05258 1.07599 D45 1.00545 -0.00038 0.00128 0.04561 0.04687 1.05232 D46 3.12902 -0.00010 0.00171 0.05777 0.05949 -3.09468 D47 -1.08803 -0.00004 0.00160 0.05301 0.05461 -1.03343 D48 0.00041 0.00034 -0.00172 -0.03533 -0.03704 -0.03663 D49 -3.12217 0.00009 -0.00157 -0.04731 -0.04888 3.11214 D50 2.08178 -0.00041 -0.00180 -0.03810 -0.03989 2.04189 D51 -1.04080 -0.00067 -0.00164 -0.05009 -0.05173 -1.09253 D52 -2.09045 -0.00096 -0.00180 -0.04181 -0.04361 -2.13406 D53 1.07016 -0.00121 -0.00164 -0.05380 -0.05545 1.01471 D54 0.99635 0.00142 -0.00015 0.01379 0.01364 1.00998 D55 3.09104 0.00143 -0.00001 0.01245 0.01244 3.10348 D56 -1.10140 0.00141 0.00026 0.00963 0.00989 -1.09151 D57 -1.13444 -0.00150 -0.00110 -0.00368 -0.00477 -1.13921 D58 0.96025 -0.00149 -0.00095 -0.00501 -0.00596 0.95428 D59 3.05100 -0.00151 -0.00069 -0.00783 -0.00852 3.04248 D60 3.08033 0.00006 -0.00069 0.00615 0.00546 3.08578 D61 -1.10817 0.00008 -0.00054 0.00481 0.00427 -1.10391 D62 0.98258 0.00006 -0.00028 0.00199 0.00171 0.98429 D63 2.40453 -0.00001 -0.00194 0.01150 0.00955 2.41407 D64 -0.75314 -0.00049 -0.00281 -0.00298 -0.00582 -0.75896 D65 -1.73437 0.00041 -0.00154 0.02379 0.02227 -1.71210 D66 1.39115 -0.00007 -0.00241 0.00931 0.00691 1.39805 D67 0.34119 -0.00008 -0.00178 0.01524 0.01347 0.35465 D68 -2.81648 -0.00056 -0.00265 0.00075 -0.00190 -2.81838 D69 -0.01248 0.00007 0.00003 0.00235 0.00238 -0.01010 D70 -3.14090 0.00006 0.00024 0.00037 0.00062 -3.14028 D71 3.10729 -0.00002 -0.00028 0.00181 0.00153 3.10882 D72 -0.02113 -0.00003 -0.00006 -0.00016 -0.00023 -0.02136 D73 2.84243 -0.00004 0.00003 -0.00254 -0.00251 2.83992 D74 -0.30137 -0.00004 -0.00011 -0.00125 -0.00136 -0.30274 D75 -0.31296 -0.00004 -0.00019 -0.00049 -0.00068 -0.31364 D76 2.82642 -0.00005 -0.00033 0.00080 0.00047 2.82689 D77 3.12785 0.00003 -0.00020 0.00295 0.00274 3.13059 D78 -0.03129 0.00002 -0.00042 0.00484 0.00441 -0.02687 D79 -0.01155 0.00004 -0.00006 0.00167 0.00161 -0.00994 D80 3.11250 0.00003 -0.00029 0.00356 0.00327 3.11578 D81 -3.13118 -0.00003 0.00023 -0.00304 -0.00282 -3.13400 D82 0.00286 -0.00006 0.00034 -0.00500 -0.00466 -0.00180 D83 0.00824 -0.00003 0.00009 -0.00178 -0.00169 0.00655 D84 -3.14090 -0.00006 0.00021 -0.00374 -0.00353 3.13875 D85 0.00691 -0.00001 -0.00003 0.00009 0.00005 0.00696 D86 3.13960 -0.00002 -0.00009 0.00034 0.00025 3.13985 D87 -3.11735 0.00000 0.00019 -0.00181 -0.00162 -3.11897 D88 0.01534 -0.00001 0.00013 -0.00155 -0.00142 0.01392 D89 3.13984 -0.00004 0.00011 -0.00228 -0.00217 3.13767 D90 0.00116 -0.00002 0.00011 -0.00177 -0.00166 -0.00050 D91 0.00711 -0.00003 0.00017 -0.00251 -0.00234 0.00477 D92 -3.13156 -0.00001 0.00016 -0.00199 -0.00183 -3.13339 D93 3.14009 0.00005 -0.00009 0.00217 0.00208 -3.14101 D94 0.00213 0.00004 -0.00020 0.00312 0.00291 0.00504 D95 -0.00442 0.00003 -0.00008 0.00166 0.00158 -0.00285 D96 3.14080 0.00002 -0.00020 0.00260 0.00241 -3.13998 D97 -0.00035 -0.00000 -0.00002 0.00013 0.00011 -0.00023 D98 -3.13435 0.00003 -0.00014 0.00208 0.00194 -3.13241 D99 3.13760 0.00001 0.00010 -0.00081 -0.00071 3.13689 D100 0.00360 0.00003 -0.00002 0.00113 0.00111 0.00471 D101 -3.12515 -0.00003 0.00013 -0.00380 -0.00368 -3.12883 D102 0.01620 -0.00012 -0.00033 -0.00207 -0.00240 0.01380 D103 -0.00159 0.00021 -0.00001 0.00756 0.00755 0.00596 D104 3.13976 0.00012 -0.00047 0.00929 0.00882 -3.13460 D105 -0.01188 -0.00026 -0.00028 -0.00224 -0.00252 -0.01440 D106 3.12372 0.00008 -0.00014 0.00529 0.00514 3.12885 D107 -3.13514 -0.00049 -0.00012 -0.01382 -0.01394 3.13411 D108 0.00046 -0.00016 0.00001 -0.00630 -0.00628 -0.00583 D109 -3.14133 -0.00008 0.00010 -0.00378 -0.00368 3.13817 D110 0.00161 -0.00011 0.00001 -0.00389 -0.00388 -0.00227 D111 0.00050 0.00001 0.00056 -0.00552 -0.00496 -0.00446 D112 -3.13974 -0.00002 0.00048 -0.00563 -0.00516 3.13828 D113 -3.14063 -0.00007 -0.00009 -0.00169 -0.00179 3.14077 D114 0.00011 0.00003 -0.00013 0.00197 0.00184 0.00195 D115 -0.00039 -0.00005 -0.00001 -0.00158 -0.00159 -0.00198 D116 3.14034 0.00006 -0.00005 0.00208 0.00204 -3.14080 D117 -0.00076 0.00010 0.00001 0.00300 0.00301 0.00225 D118 3.14116 0.00016 0.00006 0.00451 0.00457 -3.13746 D119 -3.14148 -0.00001 0.00005 -0.00072 -0.00067 3.14104 D120 0.00044 0.00006 0.00010 0.00079 0.00089 0.00133 D121 3.13641 0.00034 0.00013 0.00841 0.00854 -3.13823 D122 0.00073 0.00001 -0.00001 0.00100 0.00099 0.00172 D123 -0.00550 0.00027 0.00008 0.00694 0.00702 0.00152 D124 -3.14118 -0.00005 -0.00006 -0.00047 -0.00053 3.14147 Item Value Threshold Converged? Maximum Force 0.003378 0.000002 NO RMS Force 0.000670 0.000001 NO Maximum Displacement 0.349748 0.000006 NO RMS Displacement 0.079852 0.000004 NO Predicted change in Energy=-3.633499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985069 7.862673 6.619316 2 9 0 -2.022711 10.774539 2.880890 3 9 0 2.320451 9.540375 -0.110945 4 8 0 1.106124 8.356046 4.387334 5 7 0 1.181318 11.118532 5.097635 6 7 0 2.224597 10.811106 5.903378 7 7 0 2.755977 12.541363 4.562862 8 7 0 -0.485690 7.369932 6.481277 9 7 0 3.734221 4.379723 12.086806 10 6 0 3.141378 11.687724 5.547296 11 6 0 1.519830 12.149749 4.307940 12 6 0 -0.048561 10.349723 5.138116 13 6 0 -0.033072 9.150257 4.152435 14 6 0 -1.333034 8.302110 4.343866 15 6 0 -1.355537 7.083730 3.410407 16 6 0 -1.469288 7.844214 5.774394 17 6 0 -2.210702 7.193986 7.998949 18 6 0 -0.883393 7.002708 7.753295 19 6 0 2.960531 4.825923 11.349947 20 6 0 0.107576 6.447735 8.692034 21 6 0 -0.150492 6.399617 10.067150 22 6 0 0.778561 5.865540 10.941865 23 6 0 1.992508 5.375847 10.447662 24 6 0 2.266334 5.424756 9.077525 25 6 0 1.327310 5.957798 8.211650 26 6 0 0.063122 9.664893 2.719066 27 6 0 1.165424 9.360079 1.923734 28 6 0 1.239370 9.849711 0.631791 29 6 0 0.251223 10.642135 0.076232 30 6 0 -0.855870 10.949720 0.856135 31 6 0 -0.926884 10.459477 2.146722 32 1 0 4.115505 11.718544 6.015895 33 1 0 0.842609 12.581102 3.585387 34 1 0 0.939178 7.874841 5.221750 35 1 0 -2.186890 8.940546 4.110485 36 1 0 -2.771537 6.965187 8.892495 37 1 0 -1.078238 6.795209 10.463457 38 1 0 0.570848 5.833930 12.004916 39 1 0 3.206601 5.043600 8.696225 40 1 0 1.532789 5.989308 7.149053 41 1 0 1.959051 8.741011 2.318571 42 1 0 0.347031 11.004878 -0.939948 43 1 0 -1.664356 11.562469 0.476345 44 1 0 -0.884243 11.012691 4.919874 45 1 0 -0.152672 9.987061 6.159378 46 1 0 -0.479463 6.456761 3.585102 47 1 0 -2.252088 6.487547 3.589348 48 1 0 -1.359038 7.396604 2.364863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835383 0.000000 3 F 8.732676 5.416391 0.000000 4 O 4.686472 4.231796 4.807467 0.000000 5 N 5.502264 3.911277 5.560352 2.853333 0.000000 6 N 6.028801 5.213099 6.147847 3.094622 1.353574 7 N 7.686270 5.365310 5.571362 4.502188 2.188603 8 N 2.551224 5.188119 7.486164 2.809073 4.329594 9 N 9.336661 12.600985 13.319767 9.055379 10.038793 10 C 7.301615 5.883148 6.107431 4.072817 2.089978 11 C 6.634425 4.059220 5.193878 3.817020 1.342244 12 C 4.123402 3.028664 5.815489 2.423164 1.450968 13 C 4.056804 2.865970 4.885455 1.408445 2.498450 14 C 2.846049 2.954464 5.892928 2.440142 3.849982 15 C 3.682285 3.787820 5.652248 2.938188 5.055887 16 C 1.735461 4.155171 7.202521 2.969622 4.266717 17 C 1.717607 6.249019 9.581611 5.039393 5.943524 18 C 2.538206 6.266186 8.862880 4.137559 5.315596 19 C 8.182351 11.486673 12.409182 8.023625 9.047316 20 C 3.982796 7.551739 9.589248 4.813439 5.990740 21 C 4.697118 8.619019 10.934512 6.137345 6.981257 22 C 6.069421 9.845035 11.749317 7.019386 7.868364 23 C 6.754022 10.125409 11.354956 6.811375 7.890453 24 C 6.289949 9.241990 10.068229 5.651233 7.031064 25 C 4.976011 7.927209 9.115195 4.519503 6.029227 26 C 5.267961 2.368164 3.622154 2.363060 3.003501 27 C 6.443393 3.616774 2.346596 2.661001 3.628507 28 C 7.592408 4.068774 1.347621 4.043872 4.642956 29 C 7.810950 3.613088 2.351726 4.954055 5.128988 30 C 6.875871 2.343467 3.607009 4.800618 4.708392 31 C 5.566292 1.356135 4.060418 3.684818 3.686022 32 H 8.102469 6.956802 6.745725 4.797393 3.132518 33 H 6.791128 3.459775 5.009282 4.308556 2.130899 34 H 4.165699 4.760322 5.754959 0.977588 3.255083 35 H 2.844844 2.214134 6.204545 3.355924 4.130728 36 H 2.453247 7.156208 10.659356 6.104689 6.875776 37 H 4.421866 8.615244 11.441372 6.642809 7.251811 38 H 6.764985 10.695046 12.790345 8.042085 8.718383 39 H 7.113192 9.695746 9.928368 5.826735 7.345503 40 H 4.919466 7.331932 8.120225 3.662046 5.535411 41 H 6.611520 4.506203 2.583049 2.270564 3.739074 42 H 8.838485 4.501948 2.593530 5.997705 6.096012 43 H 7.291698 2.555599 4.506934 5.766502 5.445297 44 H 4.150203 2.347399 6.143852 3.361982 2.075896 45 H 3.570299 3.855600 6.755207 2.717521 2.046229 46 H 4.178648 4.639044 5.568569 2.600951 5.174751 47 H 3.407189 4.351187 6.627220 3.925005 5.958962 48 H 4.578380 3.480975 4.925852 3.329857 5.270123 6 7 8 9 10 6 N 0.000000 7 N 2.252363 0.000000 8 N 4.418292 6.397845 0.000000 9 N 9.048559 11.143566 7.626988 0.000000 10 C 1.317475 1.358803 5.715879 9.824639 0.000000 11 C 2.198656 1.321516 5.620691 11.215507 2.092579 12 C 2.442488 3.605501 3.297624 9.911338 3.483300 13 C 3.304738 4.409858 2.966130 9.995235 4.296685 14 C 4.624271 5.894000 2.481023 10.050637 5.738552 15 C 5.738082 6.929535 3.204495 10.416198 6.781245 16 C 4.739607 6.433030 1.300805 8.884016 6.006861 17 C 6.094822 8.066538 2.304333 7.744207 7.406014 18 C 5.252208 7.355309 1.382407 6.854321 6.558550 19 C 8.125831 10.277859 6.484779 1.157865 8.988202 20 C 5.594407 7.822812 2.467764 5.380864 6.822816 21 C 6.514544 8.744473 3.729927 4.821823 7.696075 22 C 7.206663 9.442906 4.874255 3.500638 8.281431 23 C 7.088471 9.303676 5.084294 2.590872 8.072997 24 C 6.252177 8.442040 4.254156 3.507500 7.242443 25 C 5.448655 7.661467 2.876679 4.827046 6.574319 26 C 4.015672 4.350302 4.440977 11.365057 4.643962 27 C 4.366337 4.428930 5.240045 11.605632 4.738410 28 C 5.448356 4.999840 6.583436 12.936863 5.581946 29 C 6.154542 5.478203 7.230143 13.985813 6.275252 30 C 5.914656 5.414664 6.677885 13.797165 6.207224 31 C 4.916090 4.871903 5.341190 12.549683 5.442724 32 H 2.100390 2.153289 6.348071 9.532032 1.081416 33 H 3.227362 2.148956 6.107934 12.161339 3.151436 34 H 3.276976 5.050873 1.967636 8.194944 4.415172 35 H 5.116120 6.132084 3.313845 10.930798 6.164564 36 H 6.977627 8.966208 3.347072 7.695007 8.273770 37 H 6.915958 9.084961 4.066838 5.624019 8.118528 38 H 8.045864 10.254200 5.829764 3.482579 9.087099 39 H 6.482935 8.573459 4.893958 3.495018 7.352849 40 H 5.027925 7.149405 2.535015 5.640786 6.133932 41 H 4.148090 4.484931 5.018440 10.843914 4.528320 42 H 7.098867 6.200381 8.305471 15.002068 7.096406 43 H 6.718719 6.098950 7.417940 14.681255 6.987510 44 H 3.266926 3.964277 3.983280 10.802379 4.129764 45 H 2.529031 4.187310 2.657798 9.037952 3.757348 46 H 5.625536 6.960349 3.036733 9.713299 6.657602 47 H 6.639925 7.916889 3.501716 10.605923 7.743698 48 H 6.084600 6.945005 4.208125 11.382400 6.985365 11 12 13 14 15 11 C 0.000000 12 C 2.527675 0.000000 13 C 3.381219 1.552588 0.000000 14 C 4.790037 2.544292 1.563937 0.000000 15 C 5.893883 3.919168 2.563211 1.535025 0.000000 16 C 5.442697 2.949727 2.529667 1.508192 2.485902 17 C 7.218034 4.776808 4.833709 3.918912 4.668852 18 C 6.643643 4.328812 4.277990 3.676252 4.369228 19 C 10.261770 8.840466 8.914353 8.922093 9.314635 20 C 7.329919 5.280173 5.285013 4.941724 5.517316 21 C 8.307979 6.317365 6.524083 6.146045 6.799439 22 C 9.167864 7.380754 7.585807 7.343657 7.922197 23 C 9.154528 7.556235 7.614396 7.541789 7.978046 24 C 8.278391 6.718109 6.589623 6.606221 6.927219 25 C 7.322314 5.534315 5.340380 5.247188 5.614029 26 C 3.289533 2.516599 1.525991 2.538977 3.025384 27 C 3.686774 3.575670 2.539198 3.635744 3.707722 28 C 4.345447 4.713359 3.808318 4.774080 4.701585 29 C 4.667935 5.079178 4.349938 5.118426 5.134262 30 C 4.358782 4.398535 3.844562 4.404746 4.660456 31 C 3.676179 3.119605 2.556529 3.105902 3.629918 32 H 3.136970 4.470304 5.222957 6.644869 7.629048 33 H 1.080174 2.860805 3.585953 4.859885 5.923138 34 H 4.409881 2.666021 1.927535 2.473093 3.028619 35 H 4.906908 2.759394 2.164410 1.091392 2.151516 36 H 8.143321 5.741520 5.894225 4.954461 5.663250 37 H 8.562211 6.484910 6.816716 6.307540 7.064393 38 H 10.001679 8.241904 8.545419 8.270934 8.895984 39 H 8.520540 7.170158 6.928646 7.083023 7.274277 40 H 6.784035 5.055467 4.628524 4.629370 4.849500 41 H 3.971146 3.816844 2.738447 3.890023 3.863311 42 H 5.497864 6.126058 5.432906 6.168165 6.099158 43 H 5.016478 5.080714 4.689722 5.069263 5.363133 44 H 2.728907 1.088816 2.186806 2.807214 4.235250 45 H 3.301865 1.088733 2.177698 2.743793 4.175291 46 H 6.076988 4.213393 2.788557 2.170166 1.091381 47 H 6.841365 4.708569 3.511570 2.169469 1.091448 48 H 5.886919 4.257840 2.833531 2.176482 1.091360 16 17 18 19 20 16 C 0.000000 17 C 2.433338 0.000000 18 C 2.228779 1.363335 0.000000 19 C 7.734350 6.601405 5.696494 0.000000 20 C 3.598511 2.532127 1.473515 4.223047 0.000000 21 C 4.717397 3.025383 2.500958 3.714908 1.399949 22 C 5.972498 4.400137 3.771236 2.451189 2.418865 23 C 6.317935 5.193149 4.263461 1.433039 2.790007 24 C 5.542502 4.933290 3.763549 2.450390 2.419778 25 C 4.161700 3.753789 2.487797 3.714493 1.399485 26 C 3.872749 6.257222 5.772918 10.310321 6.784426 27 C 4.905827 7.280002 6.613519 10.612939 7.443835 28 C 6.148595 8.557505 7.957850 11.961594 8.821674 29 C 6.577049 8.984445 8.571469 12.971713 9.583615 30 C 5.848908 8.182964 7.946727 12.735223 9.088312 31 C 4.504864 6.823502 6.586714 11.469449 7.746308 32 H 6.801373 8.026521 7.088487 8.791718 7.141894 33 H 5.707428 7.604161 7.174191 11.176618 8.014756 34 H 2.471247 4.254191 3.238997 7.136986 3.843314 35 H 2.117898 4.262769 4.327169 9.789580 5.698182 36 H 3.491575 1.079495 2.205510 6.593339 2.932104 37 H 4.820855 2.741404 2.725069 4.579913 2.159822 38 H 6.857317 5.063056 4.642966 2.675004 3.400964 39 H 6.184212 5.870053 4.631984 2.673981 3.402289 40 H 3.787193 4.023343 2.688869 4.586875 2.149925 41 H 4.949794 7.214348 6.374747 9.894272 7.021973 42 H 7.640105 10.048322 9.649030 14.001835 10.658329 43 H 6.475553 8.716175 8.622953 13.601685 9.838587 44 H 3.333426 5.081605 4.910014 9.716184 6.004309 45 H 2.544304 3.926930 3.461342 7.954331 4.359921 46 H 2.774487 4.798201 4.223156 8.647890 5.140569 47 H 2.688447 4.466021 4.413294 9.495224 5.622011 48 H 3.440554 5.701694 5.423706 10.295573 6.563872 21 22 23 24 25 21 C 0.000000 22 C 1.383294 0.000000 23 C 2.405275 1.399180 0.000000 24 C 2.787609 2.425598 1.398087 0.000000 25 C 2.412879 2.786343 2.404351 1.384066 0.000000 26 C 8.043755 9.086328 9.047079 7.953798 6.746051 27 C 8.764200 9.679264 9.445397 8.238659 7.151196 28 C 10.142036 11.062712 10.813603 9.589855 8.521091 29 C 10.861804 11.880906 11.761481 10.597405 9.449127 30 C 10.297757 11.412370 11.453327 10.385790 9.153642 31 C 8.934116 10.068134 10.162270 9.142269 7.882249 32 H 7.931103 8.346139 8.023558 7.239115 6.766208 33 H 9.011674 9.960956 10.016426 9.132572 8.093541 34 H 5.180885 6.064882 5.887668 4.757232 3.572842 35 H 6.788601 8.057128 8.386553 7.540787 6.169761 36 H 2.927381 4.244094 5.257440 5.271368 4.275387 37 H 1.083634 2.130929 3.382945 3.871061 3.399787 38 H 2.143657 1.083615 2.157776 3.407597 3.869941 39 H 3.871472 3.407912 2.156836 1.083869 2.145299 40 H 3.393682 3.869057 3.386517 2.139115 1.082740 41 H 8.364973 9.166410 8.798157 7.534947 6.547805 42 H 11.942034 12.952856 12.809030 11.626317 10.496938 43 H 10.996834 12.163467 12.291221 11.273959 10.009862 44 H 6.950777 8.094594 8.402747 7.644424 6.424850 45 H 5.304757 6.381717 6.652404 5.931425 4.757849 46 H 6.490642 7.486930 7.373856 6.226648 4.991827 47 H 6.810753 7.976918 8.141802 7.187889 5.870128 48 H 7.860013 8.970978 8.980421 7.879806 6.593296 26 27 28 29 30 26 C 0.000000 27 C 1.393031 0.000000 28 C 2.403006 1.383592 0.000000 29 C 2.823997 2.427488 1.383118 0.000000 30 C 2.442507 2.784306 2.377053 1.388709 0.000000 31 C 1.392498 2.374058 2.712837 2.389190 1.382388 32 H 5.613232 5.568763 6.383829 7.167352 7.206163 33 H 3.140443 3.638721 4.042480 4.052591 3.604865 34 H 3.199248 3.624090 5.005793 5.882819 5.633443 35 H 2.742859 4.024413 4.966603 5.011486 4.049591 36 H 7.309920 8.354568 9.625336 10.019158 9.172206 37 H 8.337468 9.194534 10.552865 11.156198 10.469482 38 H 10.057885 10.696610 12.079793 12.865243 12.349175 39 H 8.183168 8.286437 9.591862 10.694959 10.623227 40 H 5.940928 6.229046 7.580469 8.562477 8.361351 41 H 2.146742 1.081196 2.142986 3.399858 3.865345 42 H 3.906987 3.402323 2.145003 1.083228 2.162390 43 H 3.408045 3.866926 3.374807 2.162532 1.083213 44 H 2.749112 3.988624 4.924420 4.988734 4.064326 45 H 3.462095 4.480086 5.701831 6.131633 5.435585 46 H 3.366976 3.727606 4.815449 5.510302 5.270258 47 H 4.026552 4.764987 5.678166 5.989086 5.415798 48 H 2.700581 3.228427 3.971523 4.285352 3.892823 31 32 33 34 35 31 C 0.000000 32 H 6.479308 0.000000 33 H 3.114828 4.166921 0.000000 34 H 4.429258 5.049136 4.983564 0.000000 35 H 2.784085 7.146191 4.765211 3.484672 0.000000 36 H 7.817817 8.848762 8.530296 5.298231 5.206869 37 H 9.089436 8.425854 9.190978 5.719359 6.796458 38 H 10.991945 9.113816 10.792898 7.093118 8.920662 39 H 9.450577 7.250183 9.408670 5.022859 8.081148 40 H 7.145327 6.385814 7.525145 2.760815 5.637261 41 H 3.363224 5.214040 4.194945 3.196692 4.521016 42 H 3.383468 7.943203 4.817544 6.936447 6.015737 43 H 2.133218 8.007357 4.121726 6.549493 4.511595 44 H 2.828115 5.166911 2.687524 3.641717 2.577942 45 H 4.113877 4.608249 3.787488 2.555926 3.071026 46 H 4.276780 7.396543 6.265415 2.588843 3.059496 47 H 4.428720 8.590559 6.834367 3.843631 2.508593 48 H 3.100892 7.872727 5.763328 3.697609 2.473113 36 37 38 39 40 36 H 0.000000 37 H 2.316048 0.000000 38 H 4.705150 2.453494 0.000000 39 H 6.282449 4.954905 4.303400 0.000000 40 H 4.745435 4.295603 4.952663 2.467743 0.000000 41 H 8.291471 8.907886 10.208011 7.476744 5.575582 42 H 11.077974 12.238887 13.941244 11.686309 9.591345 43 H 9.653623 11.082089 13.065995 11.566690 9.263200 44 H 5.977114 6.968221 8.895767 8.162468 6.003803 45 H 4.843564 5.437802 7.207100 6.492929 4.449973 46 H 5.803492 6.912658 8.507898 6.458148 4.119395 47 H 5.349891 6.980397 8.900447 7.613308 5.219677 48 H 6.692627 8.125746 9.954749 8.152782 5.764687 41 42 43 44 45 41 H 0.000000 42 H 4.282715 0.000000 43 H 4.948080 2.522394 0.000000 44 H 4.473436 5.987789 4.544863 0.000000 45 H 4.556733 7.189304 6.088018 1.767338 0.000000 46 H 3.573268 6.468735 6.093980 4.764657 4.381405 47 H 4.942333 6.904797 5.982562 4.911032 4.822779 48 H 3.580403 5.181900 4.584119 4.453044 4.750172 46 47 48 46 H 0.000000 47 H 1.772897 0.000000 48 H 1.773680 1.767283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331312 0.0727417 0.0650145 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.2692106934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.034012 0.004267 -0.004407 Rot= 0.999999 0.000025 0.000745 -0.000679 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3516 3386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2820 1736. Error on total polarization charges = 0.01105 SCF Done: E(RCAM-B3LYP) = -1794.77821359 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 -0.000268314 0.000675388 -0.000331125 2 9 -0.000081405 0.001320815 0.000208753 3 9 -0.000863605 0.000196853 0.000447926 4 8 -0.001341682 -0.001088528 0.001626697 5 7 0.001295028 -0.000565114 0.001406080 6 7 -0.000491516 -0.001944047 0.001330365 7 7 -0.000842185 0.000761865 -0.000904086 8 7 -0.000034155 -0.000243362 -0.001253689 9 7 -0.000344347 0.000457383 -0.000901311 10 6 -0.003264251 0.000279132 -0.001743642 11 6 0.002238512 0.001057397 0.000527085 12 6 0.001766932 0.000231543 -0.000460272 13 6 -0.001088048 0.000049548 0.000181539 14 6 0.000053468 0.000018589 0.000637589 15 6 0.000193913 0.000021114 0.000255605 16 6 0.000028126 -0.000902472 0.000274397 17 6 -0.000115286 -0.000086596 -0.000262926 18 6 0.000861067 -0.000166447 -0.000309745 19 6 0.000463487 -0.000813493 0.001722834 20 6 0.000448329 -0.000099545 0.000050643 21 6 0.000440251 -0.000244440 -0.000872415 22 6 0.000608152 -0.000165442 -0.000734257 23 6 0.000223667 0.000108141 -0.000235761 24 6 -0.000857803 0.000237081 0.000687383 25 6 -0.000850935 0.000251509 0.000195901 26 6 -0.000348892 -0.001251065 -0.000483434 27 6 -0.000014176 0.000086879 0.000429270 28 6 0.000730582 -0.000021603 -0.000356772 29 6 0.000303225 -0.000171414 -0.000164194 30 6 -0.000003471 -0.000079003 0.000190884 31 6 0.000028494 -0.000019397 -0.000096960 32 1 -0.000329837 -0.000072057 -0.000172180 33 1 0.000319257 0.000216088 -0.000358272 34 1 0.000854259 0.001474102 -0.000017806 35 1 0.000282475 -0.000195259 0.000208869 36 1 0.000113486 -0.000017495 -0.000128985 37 1 -0.000131255 0.000154666 -0.000106920 38 1 0.000345157 -0.000129243 0.000048003 39 1 -0.000011520 0.000023733 0.000310283 40 1 -0.000194195 0.000188802 -0.000032186 41 1 0.000079627 -0.000026796 0.000131588 42 1 0.000101910 -0.000051966 0.000089649 43 1 -0.000106656 0.000007938 0.000081052 44 1 -0.000545349 0.000547174 -0.000766773 45 1 0.000422692 0.000079695 -0.000078165 46 1 -0.000138353 -0.000000146 -0.000242269 47 1 -0.000203977 -0.000192964 -0.000023588 48 1 0.000269121 0.000102461 -0.000004658 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264251 RMS 0.000685097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002808160 RMS 0.000632804 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=-3.63D-04 R=-5.16D-01 Trust test=-5.16D-01 RLast= 2.29D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00216 0.00299 0.00313 0.00582 0.00754 Eigenvalues --- 0.01066 0.01115 0.01232 0.01455 0.01535 Eigenvalues --- 0.01629 0.01686 0.01710 0.01812 0.01832 Eigenvalues --- 0.02040 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 --- 0.02519 0.02550 0.02585 0.04175 0.04426 Eigenvalues --- 0.04824 0.05362 0.05431 0.05525 0.05616 Eigenvalues --- 0.05829 0.06634 0.07266 0.09534 0.12609 Eigenvalues --- 0.14839 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 0.16478 Eigenvalues --- 0.17481 0.17741 0.19583 0.21946 0.22115 Eigenvalues --- 0.22298 0.22689 0.23319 0.23513 0.23696 Eigenvalues --- 0.23728 0.24364 0.24624 0.24838 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26071 0.27380 0.27963 0.28967 0.29239 Eigenvalues --- 0.30508 0.31406 0.32882 0.34184 0.34558 Eigenvalues --- 0.34657 0.34710 0.34753 0.34880 0.35163 Eigenvalues --- 0.35425 0.35467 0.35533 0.35556 0.35581 Eigenvalues --- 0.35625 0.35647 0.35847 0.35917 0.36061 Eigenvalues --- 0.36213 0.37843 0.40328 0.42143 0.42809 Eigenvalues --- 0.43227 0.43367 0.43953 0.46061 0.46427 Eigenvalues --- 0.46937 0.47085 0.47184 0.47251 0.47435 Eigenvalues --- 0.48245 0.48475 0.48623 0.50123 0.51540 Eigenvalues --- 0.52109 0.53275 0.54090 0.55743 0.59770 Eigenvalues --- 0.62736 0.64943 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.29047713D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36553 0.34182 0.29265 Iteration 1 RMS(Cart)= 0.11347756 RMS(Int)= 0.00123449 Iteration 2 RMS(Cart)= 0.00364608 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27955 -0.00044 0.00259 -0.00496 -0.00236 3.27718 R2 3.24581 0.00046 0.00178 -0.00218 -0.00040 3.24540 R3 2.56272 0.00049 0.00232 -0.00331 -0.00099 2.56174 R4 2.54663 -0.00098 -0.00530 0.00782 0.00251 2.54915 R5 2.66157 -0.00034 -0.00492 0.00757 0.00266 2.66423 R6 1.84737 -0.00089 -0.00370 0.00581 0.00212 1.84949 R7 2.55788 -0.00167 -0.00118 0.00048 -0.00070 2.55719 R8 2.53647 0.00146 0.00391 -0.00498 -0.00107 2.53540 R9 2.74193 -0.00106 -0.00551 0.00784 0.00233 2.74426 R10 2.48967 -0.00004 -0.00038 0.00056 0.00017 2.48984 R11 2.56776 -0.00020 -0.00035 0.00031 -0.00004 2.56773 R12 2.49730 -0.00281 -0.00509 0.00608 0.00099 2.49829 R13 2.45817 -0.00069 -0.00188 0.00286 0.00098 2.45915 R14 2.61237 -0.00069 -0.00107 0.00125 0.00017 2.61254 R15 2.18805 -0.00098 -0.00096 0.00121 0.00026 2.18831 R16 2.04358 -0.00037 -0.00062 0.00048 -0.00013 2.04345 R17 2.04123 0.00013 0.00044 -0.00062 -0.00018 2.04105 R18 2.93397 -0.00032 -0.00034 0.00043 0.00010 2.93406 R19 2.05756 0.00091 0.00149 -0.00146 0.00003 2.05760 R20 2.05741 -0.00014 0.00091 -0.00162 -0.00071 2.05669 R21 2.95541 -0.00055 -0.00123 0.00266 0.00143 2.95684 R22 2.88371 -0.00046 0.00008 -0.00134 -0.00126 2.88244 R23 2.90078 0.00006 -0.00009 0.00024 0.00016 2.90094 R24 2.85007 -0.00161 -0.00222 0.00277 0.00055 2.85062 R25 2.06243 -0.00038 0.00080 -0.00146 -0.00066 2.06177 R26 2.06241 -0.00015 -0.00040 0.00045 0.00005 2.06246 R27 2.06254 0.00027 0.00062 -0.00063 -0.00000 2.06253 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 2.03995 -0.00016 -0.00033 0.00031 -0.00002 2.03993 R31 2.78454 0.00019 0.00005 0.00021 0.00025 2.78479 R32 2.70805 0.00073 0.00153 -0.00167 -0.00014 2.70792 R33 2.64552 -0.00074 -0.00147 0.00165 0.00018 2.64570 R34 2.64464 -0.00113 -0.00175 0.00178 0.00003 2.64467 R35 2.61405 0.00044 0.00010 0.00024 0.00034 2.61439 R36 2.04777 0.00013 0.00059 -0.00079 -0.00021 2.04757 R37 2.64407 -0.00101 -0.00129 0.00110 -0.00019 2.64388 R38 2.04774 -0.00002 0.00021 -0.00038 -0.00017 2.04757 R39 2.64200 -0.00061 -0.00112 0.00119 0.00008 2.64208 R40 2.61551 0.00051 0.00028 0.00004 0.00032 2.61583 R41 2.04821 -0.00013 0.00004 -0.00024 -0.00020 2.04802 R42 2.04608 0.00000 0.00012 -0.00020 -0.00007 2.04601 R43 2.63245 -0.00034 -0.00055 0.00044 -0.00011 2.63233 R44 2.63144 0.00058 -0.00000 0.00041 0.00041 2.63185 R45 2.61461 -0.00021 0.00059 -0.00116 -0.00057 2.61404 R46 2.04316 0.00012 0.00009 0.00006 0.00015 2.04331 R47 2.61371 -0.00031 0.00037 -0.00084 -0.00046 2.61325 R48 2.62428 0.00028 0.00014 0.00008 0.00022 2.62450 R49 2.04700 -0.00009 -0.00006 -0.00002 -0.00008 2.04692 R50 2.61233 -0.00010 -0.00042 0.00063 0.00021 2.61254 R51 2.04698 0.00006 0.00021 -0.00027 -0.00006 2.04692 A1 1.56394 -0.00098 -0.00187 0.00211 0.00025 1.56419 A2 1.85646 0.00021 0.00720 -0.01022 -0.00301 1.85345 A3 1.90745 0.00109 0.00034 0.00169 0.00203 1.90948 A4 2.11340 -0.00076 -0.00468 0.00586 0.00118 2.11458 A5 2.26174 -0.00032 0.00421 -0.00729 -0.00308 2.25866 A6 1.79705 -0.00251 -0.00271 -0.00054 -0.00325 1.79381 A7 1.79148 -0.00149 -0.00098 -0.00202 -0.00299 1.78849 A8 1.95989 -0.00021 0.00030 0.00000 0.00031 1.96020 A9 2.00034 0.00259 0.00299 0.00069 0.00368 2.00401 A10 2.12783 -0.00134 -0.00124 -0.00089 -0.00212 2.12571 A11 2.15499 -0.00125 -0.00174 0.00018 -0.00156 2.15342 A12 1.92846 0.00033 0.00035 0.00018 0.00053 1.92899 A13 2.14389 0.00031 0.00051 0.00027 0.00079 2.14468 A14 2.21074 -0.00064 -0.00082 -0.00054 -0.00136 2.20939 A15 1.96403 0.00112 0.00075 0.00124 0.00199 1.96602 A16 1.89901 -0.00034 0.00366 -0.00681 -0.00316 1.89585 A17 1.85847 -0.00052 -0.00293 0.00277 -0.00016 1.85831 A18 1.92923 -0.00059 -0.00366 0.00497 0.00132 1.93055 A19 1.91679 -0.00009 0.00041 -0.00091 -0.00051 1.91628 A20 1.89383 0.00042 0.00192 -0.00151 0.00041 1.89424 A21 1.91540 -0.00030 0.00237 -0.00479 -0.00241 1.91299 A22 1.92420 -0.00094 -0.00332 0.00664 0.00333 1.92752 A23 1.87113 0.00063 -0.00112 -0.00018 -0.00130 1.86983 A24 1.91025 0.00152 0.00180 0.00130 0.00311 1.91335 A25 1.91390 -0.00102 -0.00127 0.00078 -0.00049 1.91341 A26 1.92865 0.00007 0.00147 -0.00384 -0.00237 1.92628 A27 1.94786 0.00037 -0.00204 0.00222 0.00020 1.94806 A28 1.93461 -0.00027 -0.00422 0.00949 0.00528 1.93990 A29 1.88272 -0.00008 0.00190 -0.00396 -0.00208 1.88064 A30 1.91186 -0.00087 -0.00145 -0.00094 -0.00236 1.90950 A31 1.89948 -0.00011 0.00290 -0.00558 -0.00268 1.89680 A32 1.88572 0.00100 0.00325 -0.00169 0.00155 1.88727 A33 1.92502 0.00029 -0.00258 0.00450 0.00193 1.92695 A34 1.92399 0.00015 0.00258 -0.00332 -0.00074 1.92325 A35 1.93380 -0.00025 -0.00043 -0.00015 -0.00056 1.93323 A36 1.89583 -0.00013 0.00111 -0.00169 -0.00058 1.89525 A37 1.89718 -0.00016 -0.00171 0.00190 0.00020 1.89738 A38 1.88707 0.00008 0.00106 -0.00134 -0.00028 1.88679 A39 1.98203 0.00116 0.00106 -0.00109 -0.00004 1.98199 A40 2.13822 0.00151 -0.00150 0.00356 0.00202 2.14025 A41 2.16255 -0.00268 0.00056 -0.00300 -0.00247 2.16008 A42 1.92711 0.00050 0.00064 -0.00006 0.00058 1.92768 A43 2.10965 -0.00021 0.00149 -0.00271 -0.00122 2.10844 A44 2.24621 -0.00029 -0.00215 0.00279 0.00064 2.24685 A45 1.99173 -0.00047 -0.00012 -0.00102 -0.00114 1.99059 A46 2.08607 0.00026 -0.00056 0.00163 0.00107 2.08714 A47 2.20533 0.00021 0.00066 -0.00059 0.00007 2.20540 A48 2.11151 0.00024 0.00146 -0.00200 -0.00054 2.11097 A49 2.09360 0.00021 -0.00026 0.00094 0.00068 2.09428 A50 2.07808 -0.00046 -0.00120 0.00106 -0.00014 2.07793 A51 2.10666 0.00032 0.00073 -0.00061 0.00012 2.10679 A52 2.09961 -0.00034 -0.00164 0.00184 0.00021 2.09982 A53 2.07681 0.00002 0.00087 -0.00120 -0.00032 2.07648 A54 2.08804 0.00034 0.00161 -0.00195 -0.00034 2.08770 A55 2.09770 0.00021 0.00190 -0.00235 -0.00045 2.09726 A56 2.09741 -0.00055 -0.00351 0.00430 0.00079 2.09819 A57 2.09208 0.00017 0.00097 -0.00112 -0.00015 2.09193 A58 2.09228 0.00066 0.00247 -0.00292 -0.00045 2.09183 A59 2.09883 -0.00083 -0.00344 0.00404 0.00060 2.09942 A60 2.08712 0.00060 0.00269 -0.00321 -0.00052 2.08660 A61 2.09713 -0.00059 -0.00343 0.00416 0.00074 2.09787 A62 2.09892 -0.00001 0.00074 -0.00096 -0.00022 2.09871 A63 2.10760 0.00003 -0.00040 0.00069 0.00029 2.10789 A64 2.08528 -0.00028 -0.00215 0.00283 0.00068 2.08596 A65 2.09026 0.00025 0.00257 -0.00354 -0.00097 2.08929 A66 2.10874 -0.00159 -0.00198 0.00055 -0.00142 2.10732 A67 2.13376 0.00138 0.00085 0.00056 0.00142 2.13518 A68 2.04067 0.00021 0.00104 -0.00108 -0.00002 2.04064 A69 2.09206 0.00007 0.00027 -0.00052 -0.00025 2.09181 A70 2.09165 -0.00012 -0.00184 0.00268 0.00084 2.09249 A71 2.09948 0.00004 0.00156 -0.00216 -0.00060 2.09888 A72 2.06722 0.00010 0.00207 -0.00312 -0.00106 2.06616 A73 2.07517 -0.00011 -0.00040 0.00049 0.00009 2.07526 A74 2.14080 0.00001 -0.00167 0.00264 0.00097 2.14177 A75 2.06108 0.00003 0.00136 -0.00213 -0.00077 2.06031 A76 2.10073 -0.00012 -0.00289 0.00434 0.00145 2.10218 A77 2.12138 0.00009 0.00154 -0.00222 -0.00068 2.12070 A78 2.07912 0.00014 -0.00020 0.00056 0.00036 2.07948 A79 2.12164 0.00005 0.00160 -0.00236 -0.00076 2.12087 A80 2.08243 -0.00019 -0.00140 0.00180 0.00040 2.08283 A81 2.07664 0.00095 0.00138 -0.00089 0.00049 2.07713 A82 2.05391 -0.00049 -0.00058 0.00038 -0.00020 2.05371 A83 2.15264 -0.00046 -0.00080 0.00051 -0.00029 2.15235 A84 3.13222 0.00085 0.00732 0.00095 0.00828 3.14050 A85 3.14619 -0.00030 -0.00410 0.00427 0.00017 3.14636 D1 0.00422 -0.00009 -0.00445 0.00841 0.00395 0.00817 D2 3.11735 -0.00042 0.00110 -0.01188 -0.01081 3.10654 D3 0.00344 0.00008 0.00313 -0.00521 -0.00207 0.00136 D4 -3.11755 0.00006 0.00387 -0.00591 -0.00205 -3.11959 D5 1.28048 -0.00015 -0.04917 0.06205 0.01288 1.29336 D6 -0.82489 -0.00124 -0.05083 0.05929 0.00846 -0.81643 D7 -2.92515 -0.00117 -0.05003 0.06023 0.01021 -2.91495 D8 0.00091 0.00007 0.00168 -0.00229 -0.00061 0.00030 D9 3.10870 0.00012 -0.00142 0.00474 0.00332 3.11202 D10 -0.00152 -0.00008 -0.00168 0.00155 -0.00012 -0.00165 D11 -3.12953 -0.00011 -0.00592 0.00846 0.00256 -3.12698 D12 -3.10555 -0.00014 0.00204 -0.00662 -0.00459 -3.11015 D13 0.04962 -0.00017 -0.00220 0.00029 -0.00191 0.04771 D14 -1.56688 -0.00017 -0.01116 0.01763 0.00647 -1.56041 D15 2.57213 0.00008 -0.00962 0.01532 0.00570 2.57783 D16 0.53403 0.00004 -0.01214 0.01904 0.00690 0.54094 D17 1.53331 -0.00007 -0.01512 0.02652 0.01140 1.54471 D18 -0.61087 0.00017 -0.01358 0.02421 0.01063 -0.60024 D19 -2.64896 0.00013 -0.01610 0.02793 0.01183 -2.63713 D20 -0.00002 -0.00004 -0.00120 0.00236 0.00116 0.00114 D21 3.13317 0.00002 0.00005 0.00035 0.00039 3.13357 D22 -0.00085 -0.00001 0.00023 -0.00147 -0.00124 -0.00209 D23 -3.13390 -0.00007 -0.00104 0.00058 -0.00045 -3.13435 D24 0.00140 0.00005 0.00087 -0.00010 0.00077 0.00217 D25 3.12876 0.00009 0.00531 -0.00733 -0.00201 3.12675 D26 -0.01063 0.00007 0.00447 -0.00915 -0.00469 -0.01532 D27 -3.12331 0.00032 -0.00113 0.01134 0.01018 -3.11312 D28 0.01355 -0.00002 -0.00200 0.00507 0.00306 0.01661 D29 -3.13861 -0.00006 -0.00384 0.00649 0.00265 -3.13596 D30 0.94163 0.00017 -0.02213 0.02203 -0.00009 0.94153 D31 3.05542 -0.00023 -0.02357 0.02804 0.00446 3.05988 D32 -1.10942 0.00018 -0.02142 0.02461 0.00319 -1.10623 D33 3.06876 0.00008 -0.01953 0.01770 -0.00182 3.06694 D34 -1.10064 -0.00031 -0.02098 0.02371 0.00273 -1.09790 D35 1.01771 0.00009 -0.01882 0.02028 0.00146 1.01918 D36 -1.12535 0.00017 -0.01919 0.01838 -0.00081 -1.12616 D37 0.98845 -0.00022 -0.02064 0.02438 0.00374 0.99219 D38 3.10680 0.00018 -0.01848 0.02095 0.00247 3.10927 D39 -1.01299 -0.00068 -0.02187 -0.06099 -0.08286 -1.09585 D40 1.12320 -0.00173 -0.02810 -0.05389 -0.08199 1.04121 D41 -3.09874 -0.00072 -0.02543 -0.05293 -0.07836 3.10609 D42 -3.12145 -0.00068 -0.02389 -0.06009 -0.08397 3.07776 D43 -0.98526 -0.00173 -0.03011 -0.05298 -0.08310 -1.06836 D44 1.07599 -0.00072 -0.02745 -0.05203 -0.07948 0.99651 D45 1.05232 -0.00044 -0.02442 -0.05946 -0.08387 0.96845 D46 -3.09468 -0.00149 -0.03064 -0.05235 -0.08300 3.10551 D47 -1.03343 -0.00048 -0.02798 -0.05139 -0.07937 -1.11280 D48 -0.03663 0.00043 0.01635 0.00663 0.02298 -0.01365 D49 3.11214 0.00083 0.02450 0.00076 0.02526 3.13740 D50 2.04189 -0.00013 0.01784 0.00123 0.01907 2.06095 D51 -1.09253 0.00027 0.02599 -0.00465 0.02135 -1.07118 D52 -2.13406 0.00114 0.02021 0.00090 0.02110 -2.11296 D53 1.01471 0.00155 0.02835 -0.00498 0.02338 1.03809 D54 1.00998 -0.00031 -0.00929 0.01731 0.00801 1.01800 D55 3.10348 -0.00019 -0.00792 0.01596 0.00805 3.11153 D56 -1.09151 -0.00015 -0.00519 0.01205 0.00686 -1.08465 D57 -1.13921 0.00039 -0.00155 0.00436 0.00281 -1.13640 D58 0.95428 0.00051 -0.00018 0.00302 0.00284 0.95713 D59 3.04248 0.00056 0.00255 -0.00089 0.00166 3.04414 D60 3.08578 -0.00025 -0.00633 0.01018 0.00385 3.08964 D61 -1.10391 -0.00013 -0.00496 0.00884 0.00389 -1.10002 D62 0.98429 -0.00008 -0.00223 0.00493 0.00270 0.98699 D63 2.41407 -0.00003 -0.01412 0.00718 -0.00693 2.40714 D64 -0.75896 -0.00032 -0.00799 -0.01518 -0.02316 -0.78211 D65 -1.71210 -0.00035 -0.02051 0.01579 -0.00472 -1.71683 D66 1.39805 -0.00063 -0.01439 -0.00657 -0.02095 1.37710 D67 0.35465 -0.00038 -0.01596 0.00759 -0.00838 0.34628 D68 -2.81838 -0.00067 -0.00983 -0.01477 -0.02461 -2.84298 D69 -0.01010 -0.00005 -0.00138 0.00134 -0.00004 -0.01014 D70 -3.14028 -0.00001 0.00062 -0.00022 0.00040 -3.13988 D71 3.10882 -0.00003 -0.00212 0.00202 -0.00010 3.10873 D72 -0.02136 0.00002 -0.00012 0.00047 0.00035 -0.02101 D73 2.83992 0.00005 0.00173 -0.00175 -0.00002 2.83990 D74 -0.30274 0.00003 0.00042 -0.00028 0.00013 -0.30260 D75 -0.31364 0.00000 -0.00037 -0.00013 -0.00050 -0.31414 D76 2.82689 -0.00002 -0.00168 0.00133 -0.00034 2.82654 D77 3.13059 -0.00003 -0.00258 0.00361 0.00103 3.13162 D78 -0.02687 -0.00006 -0.00456 0.00603 0.00146 -0.02541 D79 -0.00994 -0.00000 -0.00128 0.00216 0.00088 -0.00907 D80 3.11578 -0.00003 -0.00327 0.00458 0.00131 3.11709 D81 -3.13400 0.00004 0.00272 -0.00366 -0.00094 -3.13494 D82 -0.00180 0.00007 0.00438 -0.00587 -0.00148 -0.00328 D83 0.00655 0.00001 0.00144 -0.00223 -0.00079 0.00576 D84 3.13875 0.00004 0.00310 -0.00443 -0.00133 3.13742 D85 0.00696 -0.00001 -0.00017 -0.00005 -0.00022 0.00674 D86 3.13985 -0.00002 -0.00053 0.00040 -0.00013 3.13972 D87 -3.11897 0.00002 0.00182 -0.00247 -0.00065 -3.11962 D88 0.01392 0.00002 0.00145 -0.00201 -0.00056 0.01336 D89 3.13767 0.00003 0.00184 -0.00266 -0.00082 3.13685 D90 -0.00050 0.00003 0.00149 -0.00203 -0.00054 -0.00104 D91 0.00477 0.00003 0.00218 -0.00308 -0.00090 0.00387 D92 -3.13339 0.00003 0.00183 -0.00245 -0.00062 -3.13401 D93 -3.14101 -0.00002 -0.00168 0.00259 0.00091 -3.14011 D94 0.00504 -0.00004 -0.00270 0.00369 0.00100 0.00604 D95 -0.00285 -0.00002 -0.00133 0.00196 0.00063 -0.00222 D96 -3.13998 -0.00004 -0.00235 0.00307 0.00072 -3.13926 D97 -0.00023 -0.00000 -0.00014 0.00019 0.00004 -0.00019 D98 -3.13241 -0.00003 -0.00179 0.00236 0.00057 -3.13184 D99 3.13689 0.00002 0.00086 -0.00091 -0.00005 3.13685 D100 0.00471 -0.00001 -0.00078 0.00127 0.00049 0.00520 D101 -3.12883 0.00008 0.00288 -0.00225 0.00064 -3.12819 D102 0.01380 0.00017 0.00016 0.00271 0.00287 0.01667 D103 0.00596 -0.00030 -0.00485 0.00333 -0.00152 0.00444 D104 -3.13460 -0.00020 -0.00757 0.00828 0.00071 -3.13389 D105 -0.01440 0.00048 0.00044 0.00337 0.00382 -0.01058 D106 3.12885 -0.00013 -0.00384 0.00339 -0.00044 3.12842 D107 3.13411 0.00088 0.00833 -0.00230 0.00602 3.14013 D108 -0.00583 0.00027 0.00404 -0.00228 0.00177 -0.00406 D109 3.13817 0.00015 0.00275 -0.00228 0.00047 3.13864 D110 -0.00227 0.00012 0.00251 -0.00241 0.00011 -0.00216 D111 -0.00446 0.00005 0.00549 -0.00725 -0.00177 -0.00623 D112 3.13828 0.00002 0.00525 -0.00738 -0.00213 3.13615 D113 3.14077 0.00009 0.00074 0.00004 0.00078 3.14156 D114 0.00195 -0.00009 -0.00172 0.00156 -0.00017 0.00178 D115 -0.00198 0.00012 0.00098 0.00017 0.00115 -0.00083 D116 -3.14080 -0.00006 -0.00149 0.00169 0.00020 -3.14061 D117 0.00225 -0.00016 -0.00189 0.00097 -0.00092 0.00133 D118 -3.13746 -0.00029 -0.00266 0.00054 -0.00211 -3.13957 D119 3.14104 0.00002 0.00061 -0.00056 0.00005 3.14108 D120 0.00133 -0.00011 -0.00016 -0.00098 -0.00114 0.00019 D121 -3.13823 -0.00064 -0.00489 0.00014 -0.00475 3.14021 D122 0.00172 -0.00004 -0.00067 0.00012 -0.00055 0.00118 D123 0.00152 -0.00052 -0.00414 0.00055 -0.00359 -0.00207 D124 3.14147 0.00009 0.00009 0.00053 0.00061 -3.14110 Item Value Threshold Converged? Maximum Force 0.002808 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.434977 0.000006 NO RMS Displacement 0.114087 0.000004 NO Predicted change in Energy=-4.312118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977731 7.911888 6.693670 2 9 0 -1.989191 10.797432 2.795204 3 9 0 2.404240 9.337517 -0.016849 4 8 0 1.089683 8.453619 4.516158 5 7 0 1.120564 11.254862 5.062398 6 7 0 2.147937 11.003363 5.906444 7 7 0 2.686302 12.673446 4.489982 8 7 0 -0.489423 7.383574 6.508704 9 7 0 3.764583 4.198360 11.979521 10 6 0 3.059053 11.875063 5.524357 11 6 0 1.461697 12.249279 4.228815 12 6 0 -0.103270 10.474899 5.115075 13 6 0 -0.051793 9.219510 4.202915 14 6 0 -1.351009 8.370825 4.403011 15 6 0 -1.389492 7.163713 3.455404 16 6 0 -1.474865 7.893145 5.828493 17 6 0 -2.195056 7.198972 8.045930 18 6 0 -0.874432 6.992535 7.777624 19 6 0 2.982136 4.674358 11.270882 20 6 0 0.120021 6.399635 8.689312 21 6 0 -0.120755 6.323714 10.066404 22 6 0 0.811277 5.755445 10.916341 23 6 0 2.010605 5.258731 10.394508 24 6 0 2.267281 5.334030 9.022208 25 6 0 1.325214 5.901371 8.181528 26 6 0 0.081928 9.650010 2.745727 27 6 0 1.198770 9.288154 1.996000 28 6 0 1.308653 9.702002 0.680651 29 6 0 0.344296 10.471775 0.056308 30 6 0 -0.776343 10.836853 0.790968 31 6 0 -0.883886 10.422714 2.105586 32 1 0 4.021666 11.943879 6.012159 33 1 0 0.794640 12.634667 3.471795 34 1 0 0.897238 8.012975 5.368606 35 1 0 -2.205158 9.013649 4.184885 36 1 0 -2.748051 6.958413 8.941258 37 1 0 -1.036994 6.723681 10.484211 38 1 0 0.616556 5.702859 11.980930 39 1 0 3.195862 4.946852 8.619247 40 1 0 1.517477 5.952753 7.117273 41 1 0 1.974862 8.682515 2.443251 42 1 0 0.467560 10.774698 -0.976327 43 1 0 -1.566783 11.437227 0.357333 44 1 0 -0.937205 11.117175 4.836522 45 1 0 -0.231619 10.171735 6.152445 46 1 0 -0.516964 6.527519 3.613913 47 1 0 -2.288826 6.572026 3.635291 48 1 0 -1.400616 7.489591 2.413892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949910 0.000000 3 F 8.719466 5.416754 0.000000 4 O 4.645308 4.234927 4.801821 0.000000 5 N 5.534667 3.875563 5.578780 2.854172 0.000000 6 N 6.037335 5.180546 6.158420 3.090953 1.353204 7 N 7.720747 5.315255 5.614223 4.511852 2.188966 8 N 2.550492 5.262491 7.400947 2.758407 4.435170 9 N 9.337522 12.688788 13.121523 8.998006 10.228961 10 C 7.315518 5.839035 6.129671 4.074452 2.087054 11 C 6.678097 4.008956 5.233775 3.824656 1.341677 12 C 4.162152 3.007079 5.823906 2.422274 1.452201 13 C 4.058921 2.867926 4.883895 1.409850 2.501159 14 C 2.846746 2.980057 5.879758 2.444716 3.855015 15 C 3.683563 3.741580 5.583401 2.989208 5.061652 16 C 1.734211 4.230869 7.162520 2.934836 4.315588 17 C 1.717393 6.368785 9.525508 4.982263 6.028685 18 C 2.538510 6.367451 8.775103 4.077949 5.433221 19 C 8.182450 11.577705 12.226687 7.968092 9.236545 20 C 3.983160 7.650484 9.468159 4.751242 6.142379 21 C 4.696802 8.739311 10.822690 6.066868 7.134226 22 C 6.069413 9.960779 11.614793 6.951258 8.037903 23 C 6.754180 10.218855 11.188735 6.753548 8.073237 24 C 6.291073 9.313533 9.886922 5.605628 7.214659 25 C 4.977071 7.998073 8.954595 4.472625 6.199251 26 C 5.288556 2.368239 3.622515 2.362488 3.003545 27 C 6.434701 3.616593 2.346733 2.656981 3.643742 28 C 7.598289 4.067810 1.348950 4.039496 4.652576 29 C 7.851334 3.612861 2.352714 4.951648 5.126086 30 C 6.945748 2.342971 3.607864 4.799885 4.692345 31 C 5.633732 1.355612 4.061300 3.685535 3.667837 32 H 8.106353 6.913287 6.764474 4.797546 3.129406 33 H 6.849518 3.403370 5.062869 4.319595 2.130752 34 H 4.096511 4.765194 5.747051 0.978708 3.263966 35 H 2.846884 2.271505 6.245479 3.358475 4.105301 36 H 2.452249 7.286146 10.604429 6.045275 6.962127 37 H 4.421143 8.753454 11.355461 6.567579 7.388011 38 H 6.764158 10.822299 12.663066 7.969526 8.885091 39 H 7.114249 9.748515 9.720430 5.793854 7.533196 40 H 4.921843 7.378883 7.945985 3.633612 5.700212 41 H 6.571765 4.506713 2.581760 2.265586 3.769182 42 H 8.882261 4.501176 2.595538 5.995151 6.092879 43 H 7.387012 2.555578 4.507529 5.766676 5.421506 44 H 4.229256 2.318596 6.155294 3.362356 2.074702 45 H 3.597355 3.840784 6.760463 2.715731 2.046892 46 H 4.178128 4.590195 5.441687 2.665562 5.208395 47 H 3.409326 4.318516 6.558272 3.966187 5.965696 48 H 4.580625 3.381365 4.878551 3.398597 5.248638 6 7 8 9 10 6 N 0.000000 7 N 2.255078 0.000000 8 N 4.518989 6.491780 0.000000 9 N 9.263038 11.361468 7.627056 0.000000 10 C 1.317567 1.358783 5.808106 10.054784 0.000000 11 C 2.199471 1.322038 5.716629 11.410260 2.090458 12 C 2.444069 3.606391 3.412859 10.073522 3.482565 13 C 3.304990 4.416927 2.979738 10.012606 4.298318 14 C 4.629600 5.900846 2.480109 10.048993 5.743322 15 C 5.767488 6.931061 3.190785 10.393189 6.801980 16 C 4.775378 6.477515 1.301325 8.884729 6.041903 17 C 6.157304 8.151214 2.303547 7.745586 7.471936 18 C 5.359363 7.467272 1.382498 6.854475 6.662477 19 C 8.338429 10.490640 6.486132 1.158001 9.212960 20 C 5.749010 7.973761 2.468726 5.380885 6.973891 21 C 6.659681 8.904782 3.730476 4.824210 7.845945 22 C 7.377423 9.626658 4.875437 3.503839 8.460243 23 C 7.291254 9.502526 5.085722 2.590964 8.282118 24 C 6.470206 8.636184 4.256495 3.503906 7.459690 25 C 5.646521 7.832053 2.878918 4.824471 6.764004 26 C 4.011246 4.355038 4.429805 11.337786 4.640573 27 C 4.374293 4.460145 5.180919 11.496090 4.754161 28 C 5.450400 5.023783 6.524906 12.805707 5.589953 29 C 6.144900 5.476295 7.201770 13.900256 6.264078 30 C 5.894678 5.389404 6.685803 13.779452 6.180057 31 C 4.896492 4.847409 5.364645 12.563656 5.417018 32 H 2.099191 2.152321 6.433728 9.781031 1.081346 33 H 3.228015 2.148625 6.200452 12.343955 3.149218 34 H 3.285718 5.068798 1.902314 8.153352 4.428704 35 H 5.086470 6.116664 3.316780 10.935318 6.139528 36 H 7.038638 9.055807 3.346563 7.698268 8.340931 37 H 7.029610 9.230028 4.066933 5.627463 8.241025 38 H 8.206086 10.439695 5.830373 3.489068 9.260088 39 H 6.718540 8.775576 4.896257 3.489287 7.589280 40 H 5.231850 7.310029 2.538749 5.636385 6.323574 41 H 4.172530 4.541232 4.928271 10.688835 4.567389 42 H 7.088617 6.197466 8.272921 14.898744 7.084174 43 H 6.691787 6.057702 7.445279 14.693533 6.948971 44 H 3.267383 3.958771 4.115396 10.999966 4.125238 45 H 2.532669 4.187673 2.822627 9.252332 3.758237 46 H 5.691272 6.985758 3.018841 9.681943 6.710731 47 H 6.669315 7.918946 3.486111 10.578479 7.764701 48 H 6.093993 6.919927 4.196308 11.358377 6.985413 11 12 13 14 15 11 C 0.000000 12 C 2.526460 0.000000 13 C 3.386861 1.552639 0.000000 14 C 4.794170 2.547747 1.564694 0.000000 15 C 5.881362 3.920820 2.564081 1.535109 0.000000 16 C 5.491654 3.009268 2.535129 1.508482 2.484132 17 C 7.310801 4.867975 4.841995 3.918739 4.660806 18 C 6.759060 4.450923 4.291234 3.676251 4.356165 19 C 10.453797 9.003331 8.934164 8.922313 9.294607 20 C 7.477597 5.425201 5.301789 4.941851 5.500567 21 C 8.467226 6.461293 6.539946 6.146399 6.783850 22 C 9.344299 7.534210 7.603599 7.344328 7.905199 23 C 9.337282 7.716819 7.633942 7.542123 7.958692 24 C 8.452588 6.878498 6.610646 6.606900 6.907173 25 C 7.479204 5.688660 5.360555 5.247625 5.594585 26 C 3.295377 2.515660 1.525323 2.536969 2.974961 27 C 3.717910 3.582220 2.537537 3.624441 3.652699 28 C 4.370527 4.717522 3.806568 4.764641 4.628407 29 C 4.670965 5.078528 4.349644 5.116823 5.050064 30 C 4.338497 4.391120 3.844756 4.411166 4.578988 31 C 3.653245 3.109518 2.557121 3.115544 3.563529 32 H 3.134809 4.469648 5.223851 6.649940 7.659478 33 H 1.080077 2.858532 3.593645 4.863263 5.890844 34 H 4.423122 2.669525 1.927491 2.472863 3.100117 35 H 4.890507 2.723681 2.163258 1.091042 2.149353 36 H 8.241502 5.830971 5.902055 4.954021 5.655301 37 H 8.712386 6.615973 6.830407 6.308144 7.051384 38 H 10.181609 8.392287 8.562186 8.271288 8.879353 39 H 8.695324 7.329584 6.950314 7.083381 7.252945 40 H 6.927664 5.204365 4.650569 4.630605 4.829718 41 H 4.021615 3.830132 2.737172 3.872884 3.827543 42 H 5.500563 6.125430 5.432576 6.166285 6.010665 43 H 4.981916 5.069916 4.690625 5.081032 5.281326 44 H 2.721341 1.088833 2.187818 2.810979 4.212116 45 H 3.299070 1.088356 2.177093 2.748969 4.202725 46 H 6.085370 4.243399 2.794659 2.171654 1.091408 47 H 6.830072 4.711564 3.512219 2.169003 1.091446 48 H 5.843064 4.229841 2.830643 2.176150 1.091360 16 17 18 19 20 16 C 0.000000 17 C 2.432608 0.000000 18 C 2.229513 1.363324 0.000000 19 C 7.735958 6.601311 5.696483 0.000000 20 C 3.599794 2.532284 1.473650 4.222889 0.000000 21 C 4.717692 3.025081 2.500774 3.714711 1.400044 22 C 5.973475 4.400121 3.771413 2.450934 2.419189 23 C 6.319583 5.193066 4.263520 1.432968 2.789922 24 C 5.545498 4.933921 3.764305 2.450045 2.420136 25 C 4.164658 3.754258 2.488418 3.714170 1.399500 26 C 3.874742 6.267727 5.770336 10.288177 6.774407 27 C 4.876718 7.244612 6.557073 10.511467 7.369374 28 C 6.125375 8.531617 7.904056 11.841907 8.743977 29 C 6.578510 8.999645 8.556233 12.897089 9.547847 30 C 5.876224 8.239017 7.975071 12.725215 9.103636 31 C 4.539605 6.884720 6.628591 11.488793 7.780645 32 H 6.830376 8.080718 7.183623 9.032205 7.288938 33 H 5.760791 7.707644 7.291064 11.356822 8.158015 34 H 2.419242 4.170486 3.159664 7.094365 3.772800 35 H 2.119034 4.266243 4.331686 9.795347 5.703454 36 H 3.490563 1.079483 2.205823 6.593868 2.932839 37 H 4.820279 2.740843 2.724761 4.579517 2.159942 38 H 6.857396 5.062385 4.642639 2.675435 3.400999 39 H 6.187459 5.870497 4.632542 2.674154 3.402394 40 H 3.792121 4.024719 2.690434 4.586064 2.150323 41 H 4.897304 7.139967 6.279334 9.747153 6.904002 42 H 7.640807 10.063621 9.630023 13.911555 10.615391 43 H 6.519399 8.801822 8.677289 13.621109 9.881524 44 H 3.415766 5.218698 5.066229 9.913230 6.181982 45 H 2.615832 4.034562 3.627909 8.169931 4.559395 46 H 2.772521 4.786399 4.204819 8.620155 5.116813 47 H 2.686638 4.455962 4.397301 9.470292 5.601374 48 H 3.439167 5.695213 5.412352 10.275228 6.548376 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 2.405106 1.399079 0.000000 24 C 2.787927 2.425959 1.398127 0.000000 25 C 2.412874 2.786508 2.404169 1.384236 0.000000 26 C 8.043485 9.080667 9.028122 7.924498 6.719076 27 C 8.698304 9.602222 9.350415 8.132922 7.053158 28 C 10.077123 10.981441 10.704879 9.464657 8.408818 29 C 10.845493 11.849141 11.697470 10.511026 9.373899 30 C 10.335953 11.439598 11.450349 10.358475 9.132135 31 C 8.986590 10.113672 10.185825 9.146815 7.889216 32 H 8.073587 8.523750 8.242606 7.471838 6.963398 33 H 9.173600 10.136332 10.188570 9.288436 8.234097 34 H 5.095019 5.990091 5.838248 4.733135 3.543242 35 H 6.795054 8.063949 8.392347 7.545993 6.174379 36 H 2.927709 4.244631 5.257914 5.272450 4.276215 37 H 1.083526 2.130803 3.382599 3.871280 3.399789 38 H 2.143478 1.083527 2.158091 3.408073 3.870020 39 H 3.871687 3.408329 2.157233 1.083765 2.145234 40 H 3.393934 3.869181 3.386017 2.138645 1.082702 41 H 8.250335 9.039630 8.657139 7.387864 6.409729 42 H 11.920540 12.913039 12.731958 11.524347 10.409187 43 H 11.068201 12.224175 12.317321 11.270720 10.011362 44 H 7.141116 8.292740 8.596637 7.825182 6.596379 45 H 5.489866 6.579206 6.867334 6.154952 4.977641 46 H 6.467856 7.462290 7.346761 6.198878 4.964754 47 H 6.791275 7.955572 8.117688 7.163073 5.846309 48 H 7.845907 8.954963 8.961216 7.859374 6.574056 26 27 28 29 30 26 C 0.000000 27 C 1.392971 0.000000 28 C 2.402519 1.383289 0.000000 29 C 2.824378 2.427651 1.382873 0.000000 30 C 2.442602 2.784177 2.376397 1.388826 0.000000 31 C 1.392713 2.374173 2.712397 2.389640 1.382497 32 H 5.608293 5.581321 6.388382 7.152782 7.176853 33 H 3.153302 3.679734 4.081080 4.067734 3.589840 34 H 3.197516 3.618215 4.999900 5.879792 5.632932 35 H 2.776129 4.056267 5.010026 5.066655 4.109046 36 H 7.323802 8.321160 9.603216 10.042343 9.238894 37 H 8.348624 9.144665 10.511054 11.166796 10.533047 38 H 10.057574 10.625071 12.007017 12.845750 12.390048 39 H 8.143373 8.167171 9.444275 10.582067 10.571304 40 H 5.902620 6.119960 7.451885 8.464936 8.314937 41 H 2.147263 1.081273 2.142417 3.399661 3.865273 42 H 3.907342 3.402823 2.145620 1.083186 2.162057 43 H 3.408345 3.866785 3.373970 2.162160 1.083183 44 H 2.750023 3.997033 4.931314 4.990914 4.058443 45 H 3.460670 4.483610 5.703825 6.130627 5.429966 46 H 3.295811 3.630770 4.691935 5.381030 5.158164 47 H 3.985697 4.714653 5.609680 5.911894 5.344766 48 H 2.641109 3.188459 3.903720 4.182863 3.771970 31 32 33 34 35 31 C 0.000000 32 H 6.452882 0.000000 33 H 3.094626 4.164652 0.000000 34 H 4.430186 5.062431 4.996844 0.000000 35 H 2.838082 7.120289 4.755950 3.468056 0.000000 36 H 7.886882 8.903008 8.642080 5.211917 5.209781 37 H 9.160111 8.534621 9.352466 5.618981 6.803681 38 H 11.047659 9.282851 10.976659 7.009867 8.927582 39 H 9.437012 7.512473 9.558485 5.025082 8.085384 40 H 7.131907 6.586792 7.645912 2.772552 5.641453 41 H 3.363741 5.250048 4.250922 3.188614 4.540430 42 H 3.383562 7.927016 4.832417 6.933247 6.073123 43 H 2.133535 7.966461 4.087794 6.550554 4.575085 44 H 2.818355 5.162941 2.676667 3.644771 2.541094 45 H 4.106763 4.609838 3.782212 2.559094 3.017832 46 H 4.193117 7.462418 6.248020 2.699166 3.058897 47 H 4.375117 8.621404 6.803684 3.902784 2.504112 48 H 2.994207 7.886021 5.692988 3.779471 2.471125 36 37 38 39 40 36 H 0.000000 37 H 2.315927 0.000000 38 H 4.704955 2.452849 0.000000 39 H 6.283324 4.955025 4.304100 0.000000 40 H 4.746893 4.296035 4.952702 2.466727 0.000000 41 H 8.215992 8.807119 10.084179 7.320447 5.432061 42 H 11.102372 12.248198 13.915324 11.553461 9.479443 43 H 9.753919 11.182658 13.143742 11.535466 9.235199 44 H 6.117461 7.156056 9.097887 8.334515 6.156179 45 H 4.943212 5.594810 7.393341 6.718046 4.667980 46 H 5.791720 6.892742 8.483625 6.429382 4.091801 47 H 5.339801 6.964035 8.879549 7.587016 5.195733 48 H 6.686123 8.114733 9.939296 8.130164 5.744469 41 42 43 44 45 41 H 0.000000 42 H 4.282838 0.000000 43 H 4.948004 2.521140 0.000000 44 H 4.487254 5.989980 4.534527 0.000000 45 H 4.565573 7.188310 6.080087 1.767304 0.000000 46 H 3.496234 6.330728 5.984369 4.768261 4.450378 47 H 4.904503 6.821080 5.910714 4.891648 4.850368 48 H 3.580192 5.076966 4.454310 4.386713 4.747338 46 47 48 46 H 0.000000 47 H 1.772550 0.000000 48 H 1.773830 1.767104 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2284869 0.0720765 0.0652305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.8857113205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.044177 -0.000067 -0.003292 Rot= 0.999999 -0.000289 -0.000645 0.001174 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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3469 3393. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2608 480. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77845074 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 -0.000516218 0.000973168 -0.000216583 2 9 -0.000653227 0.000514906 0.000561088 3 9 -0.001633327 0.000529125 0.000804269 4 8 -0.002694079 0.000392062 0.000615029 5 7 -0.000497434 -0.001713519 0.001423392 6 7 -0.000272423 -0.001014904 0.000473285 7 7 -0.001595816 -0.000446355 -0.000557907 8 7 -0.000290044 0.000983655 0.000411015 9 7 -0.000787325 0.000698604 -0.000833003 10 6 -0.001590207 0.000356280 -0.000906818 11 6 0.002448408 0.001804434 0.000284260 12 6 0.001674735 0.000022428 -0.000479099 13 6 0.000837381 -0.000215310 0.000277637 14 6 0.000648987 0.000156116 0.000264868 15 6 -0.000084321 -0.000275412 0.000239249 16 6 0.000586068 -0.000767070 -0.000549721 17 6 -0.000129710 -0.000239905 -0.000141956 18 6 0.000622531 0.000011678 -0.000310772 19 6 0.001165457 -0.001208813 0.001430030 20 6 0.000429677 -0.000049043 0.000106466 21 6 0.000543732 -0.000317516 -0.000877526 22 6 0.000380396 -0.000020599 -0.001074601 23 6 0.000170566 0.000129154 0.000084342 24 6 -0.001143428 0.000381256 0.000725752 25 6 -0.000745068 0.000191204 0.000172333 26 6 0.000038858 -0.000167612 -0.000699598 27 6 -0.000175564 -0.000014794 0.000346854 28 6 0.001650051 -0.000396543 -0.001054113 29 6 0.000104211 -0.000112152 -0.000083811 30 6 0.000048680 -0.000098889 0.000207157 31 6 0.000613891 0.000110211 -0.000339817 32 1 -0.000202159 -0.000037810 -0.000135222 33 1 0.000206251 0.000078687 -0.000384730 34 1 0.001253165 -0.000457055 -0.000685175 35 1 -0.000221167 0.000360017 -0.000106667 36 1 0.000147720 -0.000095950 -0.000107056 37 1 -0.000189589 0.000245185 -0.000117334 38 1 0.000396654 -0.000161439 0.000085330 39 1 0.000056709 -0.000011415 0.000345725 40 1 -0.000269704 0.000302518 -0.000161640 41 1 0.000001316 0.000164845 0.000217323 42 1 0.000189894 -0.000087262 0.000082508 43 1 -0.000164846 0.000025120 0.000121600 44 1 -0.000445527 0.000282604 -0.000570554 45 1 0.000005320 -0.000425023 0.000813246 46 1 0.000172840 0.000166750 0.000001893 47 1 -0.000153665 -0.000336641 0.000057334 48 1 0.000061351 -0.000208973 0.000241721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694079 RMS 0.000677571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002669686 RMS 0.000509514 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= -2.37D-04 DEPred=-4.31D-04 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.5227D-01 7.7563D-01 Trust test= 5.50D-01 RLast= 2.59D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00303 0.00450 0.00596 0.00785 Eigenvalues --- 0.01085 0.01115 0.01242 0.01491 0.01564 Eigenvalues --- 0.01651 0.01686 0.01746 0.01812 0.01877 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 0.04473 Eigenvalues --- 0.04929 0.05357 0.05425 0.05532 0.05621 Eigenvalues --- 0.05877 0.06702 0.07359 0.09581 0.12612 Eigenvalues --- 0.15482 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 0.16510 Eigenvalues --- 0.17712 0.18851 0.20512 0.21859 0.22069 Eigenvalues --- 0.22276 0.22640 0.23203 0.23517 0.23685 Eigenvalues --- 0.23732 0.24297 0.24620 0.24945 0.24990 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25165 Eigenvalues --- 0.26250 0.27307 0.27871 0.28976 0.29264 Eigenvalues --- 0.30517 0.31049 0.32985 0.34463 0.34557 Eigenvalues --- 0.34662 0.34710 0.34840 0.34896 0.35270 Eigenvalues --- 0.35468 0.35525 0.35534 0.35579 0.35620 Eigenvalues --- 0.35646 0.35786 0.35876 0.35960 0.36115 Eigenvalues --- 0.36605 0.39213 0.40459 0.42190 0.42810 Eigenvalues --- 0.43232 0.43322 0.44080 0.46062 0.46694 Eigenvalues --- 0.46957 0.47088 0.47183 0.47405 0.47513 Eigenvalues --- 0.48267 0.48511 0.48648 0.50266 0.51941 Eigenvalues --- 0.52110 0.53264 0.54070 0.56067 0.60127 Eigenvalues --- 0.63400 0.64883 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.45711614D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35520 0.24772 0.40083 -0.00375 Iteration 1 RMS(Cart)= 0.05207129 RMS(Int)= 0.00025669 Iteration 2 RMS(Cart)= 0.00075109 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27718 0.00007 0.00278 -0.00134 0.00144 3.27862 R2 3.24540 0.00044 0.00088 0.00045 0.00133 3.24674 R3 2.56174 0.00096 0.00151 0.00020 0.00172 2.56345 R4 2.54915 -0.00188 -0.00371 0.00001 -0.00370 2.54545 R5 2.66423 -0.00115 -0.00368 0.00037 -0.00330 2.66093 R6 1.84949 -0.00064 -0.00317 0.00094 -0.00222 1.84727 R7 2.55719 -0.00101 0.00025 -0.00130 -0.00105 2.55614 R8 2.53540 0.00152 0.00205 0.00078 0.00283 2.53823 R9 2.74426 -0.00180 -0.00369 -0.00043 -0.00413 2.74014 R10 2.48984 -0.00005 -0.00025 0.00002 -0.00023 2.48961 R11 2.56773 -0.00031 -0.00008 -0.00031 -0.00038 2.56734 R12 2.49829 -0.00267 -0.00233 -0.00150 -0.00384 2.49445 R13 2.45915 -0.00071 -0.00154 0.00027 -0.00127 2.45788 R14 2.61254 -0.00087 -0.00056 -0.00047 -0.00102 2.61152 R15 2.18831 -0.00133 -0.00051 -0.00026 -0.00077 2.18753 R16 2.04345 -0.00024 -0.00007 -0.00044 -0.00050 2.04294 R17 2.04105 0.00017 0.00032 0.00003 0.00035 2.04140 R18 2.93406 -0.00089 -0.00039 -0.00058 -0.00097 2.93309 R19 2.05760 0.00065 0.00055 0.00069 0.00124 2.05884 R20 2.05669 0.00089 0.00085 0.00032 0.00116 2.05786 R21 2.95684 -0.00125 -0.00234 0.00066 -0.00168 2.95516 R22 2.88244 -0.00002 0.00131 -0.00132 -0.00002 2.88242 R23 2.90094 0.00019 -0.00016 0.00028 0.00012 2.90105 R24 2.85062 -0.00134 -0.00187 -0.00020 -0.00207 2.84855 R25 2.06177 0.00041 0.00062 0.00016 0.00078 2.06255 R26 2.06246 0.00004 -0.00017 -0.00001 -0.00018 2.06228 R27 2.06253 0.00032 0.00018 0.00039 0.00057 2.06310 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 2.03993 -0.00014 -0.00007 -0.00020 -0.00028 2.03965 R31 2.78479 -0.00014 -0.00021 0.00014 -0.00008 2.78472 R32 2.70792 0.00083 0.00060 0.00074 0.00134 2.70926 R33 2.64570 -0.00091 -0.00060 -0.00069 -0.00129 2.64441 R34 2.64467 -0.00123 -0.00060 -0.00101 -0.00161 2.64306 R35 2.61439 0.00030 -0.00024 0.00044 0.00020 2.61459 R36 2.04757 0.00021 0.00035 0.00011 0.00046 2.04803 R37 2.64388 -0.00093 -0.00025 -0.00095 -0.00120 2.64268 R38 2.04757 0.00002 0.00021 -0.00008 0.00013 2.04770 R39 2.64208 -0.00064 -0.00040 -0.00054 -0.00095 2.64113 R40 2.61583 0.00041 -0.00018 0.00054 0.00036 2.61619 R41 2.04802 -0.00008 0.00018 -0.00021 -0.00003 2.04799 R42 2.04601 0.00012 0.00010 0.00006 0.00016 2.04617 R43 2.63233 -0.00039 -0.00002 -0.00050 -0.00052 2.63181 R44 2.63185 -0.00001 -0.00024 0.00020 -0.00004 2.63180 R45 2.61404 0.00012 0.00064 -0.00026 0.00039 2.61442 R46 2.04331 -0.00000 -0.00011 0.00016 0.00005 2.04336 R47 2.61325 -0.00014 0.00045 -0.00031 0.00015 2.61340 R48 2.62450 0.00031 -0.00016 0.00041 0.00025 2.62475 R49 2.04692 -0.00008 0.00005 -0.00013 -0.00009 2.04684 R50 2.61254 -0.00022 -0.00030 -0.00004 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Maximum Force 0.002670 0.000002 NO RMS Force 0.000510 0.000001 NO Maximum Displacement 0.214618 0.000006 NO RMS Displacement 0.052216 0.000004 NO Predicted change in Energy=-1.750564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982332 7.899491 6.662997 2 9 0 -1.980661 10.839730 2.835561 3 9 0 2.350767 9.373702 -0.067839 4 8 0 1.087275 8.414964 4.460590 5 7 0 1.132710 11.191445 5.088969 6 7 0 2.148551 10.910932 5.936932 7 7 0 2.717714 12.604346 4.557794 8 7 0 -0.489744 7.382080 6.492121 9 7 0 3.773468 4.284202 12.006182 10 6 0 3.070552 11.781527 5.579663 11 6 0 1.493126 12.199175 4.277369 12 6 0 -0.096846 10.423364 5.117140 13 6 0 -0.054185 9.189146 4.176935 14 6 0 -1.350558 8.336777 4.372809 15 6 0 -1.373813 7.119528 3.437653 16 6 0 -1.476724 7.872304 5.801290 17 6 0 -2.199345 7.203687 8.024852 18 6 0 -0.876019 7.004023 7.763996 19 6 0 2.985829 4.744635 11.293689 20 6 0 0.119870 6.428474 8.685122 21 6 0 -0.123227 6.364746 10.061731 22 6 0 0.810053 5.810814 10.919898 23 6 0 2.013659 5.315732 10.408160 24 6 0 2.272045 5.380579 9.036158 25 6 0 1.329283 5.933623 8.186463 26 6 0 0.067096 9.652254 2.728695 27 6 0 1.169943 9.292707 1.957947 28 6 0 1.271888 9.737556 0.651895 29 6 0 0.312862 10.538665 0.059406 30 6 0 -0.792375 10.904865 0.816741 31 6 0 -0.891927 10.459162 2.121438 32 1 0 4.029298 11.830308 6.076814 33 1 0 0.839276 12.605035 3.519263 34 1 0 0.917910 7.968290 5.313448 35 1 0 -2.207263 8.973503 4.144960 36 1 0 -2.752747 6.968425 8.921158 37 1 0 -1.042802 6.764928 10.472579 38 1 0 0.614422 5.767531 11.984808 39 1 0 3.205054 4.996047 8.641010 40 1 0 1.523731 5.978086 7.122210 41 1 0 1.941765 8.665999 2.383074 42 1 0 0.430808 10.865473 -0.966497 43 1 0 -1.577149 11.530699 0.409377 44 1 0 -0.925238 11.078237 4.849006 45 1 0 -0.230965 10.097087 6.147389 46 1 0 -0.493930 6.496284 3.605993 47 1 0 -2.266822 6.518587 3.620185 48 1 0 -1.383642 7.434256 2.392832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929261 0.000000 3 F 8.713174 5.416664 0.000000 4 O 4.655964 4.234671 4.798152 0.000000 5 N 5.499827 3.859357 5.601833 2.847064 0.000000 6 N 5.993488 5.164683 6.201713 3.088001 1.352649 7 N 7.684924 5.306099 5.654042 4.496521 2.188760 8 N 2.551452 5.248677 7.420791 2.771453 4.371779 9 N 9.341347 12.656430 13.179874 9.011924 10.125781 10 C 7.271947 5.825103 6.181423 4.064414 2.084276 11 C 6.648926 3.999261 5.253540 3.810320 1.343173 12 C 4.133478 2.987929 5.828946 2.422162 1.450018 13 C 4.051883 2.869672 4.882210 1.408102 2.499946 14 C 2.845850 3.004153 5.873192 2.440665 3.850797 15 C 3.687617 3.817157 5.589479 2.963361 5.058658 16 C 1.734973 4.225532 7.165931 2.943815 4.281734 17 C 1.718098 6.340140 9.534366 4.997301 5.968602 18 C 2.539806 6.342109 8.795748 4.093625 5.359596 19 C 8.186292 11.547993 12.284783 7.985428 9.137503 20 C 3.984537 7.621599 9.500821 4.767461 6.053433 21 C 4.699077 8.700177 10.852772 6.086172 7.042923 22 C 6.071734 9.921420 11.653254 6.970014 7.940719 23 C 6.757365 10.188886 11.239543 6.770303 7.974576 24 C 6.291684 9.291676 9.941528 5.616670 7.116498 25 C 4.977510 7.978582 9.000616 4.483051 6.105555 26 C 5.277302 2.369563 3.621236 2.360321 3.012564 27 C 6.428058 3.617982 2.346213 2.653392 3.661953 28 C 7.590139 4.069676 1.346992 4.036024 4.671273 29 C 7.837790 3.613575 2.350827 4.947752 5.137586 30 C 6.928700 2.343481 3.606423 4.796908 4.694680 31 C 5.616712 1.356520 4.060323 3.683424 3.666284 32 H 8.059645 6.899751 6.827089 4.788763 3.126372 33 H 6.828608 3.396438 5.058994 4.301662 2.132679 34 H 4.127699 4.773553 5.743388 0.977531 3.238095 35 H 2.845126 2.290999 6.219604 3.356421 4.118961 36 H 2.453341 7.253799 10.612883 6.060933 6.900460 37 H 4.422887 8.706758 11.376398 6.588160 7.301381 38 H 6.767834 10.778237 12.699830 7.990391 8.788633 39 H 7.115214 9.733628 9.784565 5.800852 7.436031 40 H 4.920089 7.368290 7.994436 3.634981 5.609463 41 H 6.569018 4.507248 2.583622 2.260364 3.788710 42 H 8.868807 4.502388 2.592144 5.990761 6.104720 43 H 7.366679 2.554726 4.506540 5.763617 5.418211 44 H 4.198406 2.285774 6.149229 3.360669 2.074982 45 H 3.558834 3.818528 6.768877 2.722606 2.043889 46 H 4.184066 4.655047 5.465243 2.629045 5.185530 47 H 3.417243 4.401114 6.563180 3.943664 5.962361 48 H 4.583291 3.485642 4.874645 3.367914 5.264757 6 7 8 9 10 6 N 0.000000 7 N 2.256904 0.000000 8 N 4.440904 6.426622 0.000000 9 N 9.131796 11.216857 7.627365 0.000000 10 C 1.317446 1.358580 5.732663 9.899703 0.000000 11 C 2.200749 1.320007 5.660503 11.295189 2.087743 12 C 2.439587 3.604344 3.360707 10.006375 3.477203 13 C 3.303661 4.414982 2.969054 10.000325 4.295587 14 C 4.616981 5.898915 2.478695 10.047258 5.733150 15 C 5.747015 6.933869 3.190656 10.390056 6.787844 16 C 4.732259 6.444518 1.300652 8.884800 6.000738 17 C 6.083360 8.084867 2.303003 7.749120 7.396444 18 C 5.267839 7.386356 1.381956 6.856478 6.570485 19 C 8.210914 10.354671 6.487741 1.157592 9.065050 20 C 5.635648 7.869245 2.467843 5.382947 6.856062 21 C 6.545437 8.791864 3.729802 4.826363 7.722090 22 C 7.254842 9.500926 4.874788 3.506050 8.323303 23 C 7.163543 9.372639 5.086471 2.591265 8.138668 24 C 6.340761 8.511002 4.255069 3.503906 7.318272 25 C 5.523151 7.719684 2.877097 4.825441 6.635165 26 C 4.026103 4.368779 4.430253 11.341294 4.656455 27 C 4.405525 4.485728 5.192667 11.525211 4.787835 28 C 5.484246 5.056179 6.539101 12.841993 5.629912 29 C 6.168764 5.503259 7.210272 13.921909 6.294665 30 C 5.904696 5.404113 6.686668 13.779829 6.194850 31 C 4.899652 4.854601 5.360321 12.554050 5.423025 32 H 2.098101 2.151001 6.354601 9.600342 1.081080 33 H 3.229444 2.146411 6.154952 12.242284 3.146745 34 H 3.249977 5.030240 1.927279 8.155943 4.386971 35 H 5.092927 6.132605 3.315367 10.934234 6.148064 36 H 6.962161 8.984903 3.345521 7.701553 8.260893 37 H 6.924318 9.122771 4.065808 5.630488 8.125674 38 H 8.086095 10.311470 5.830572 3.490028 9.122862 39 H 6.588938 8.648488 4.895142 3.486288 7.445312 40 H 5.111581 7.204800 2.534224 5.637707 6.200971 41 H 4.208609 4.565313 4.944183 10.731238 4.604222 42 H 7.114073 6.226670 8.283262 14.925713 7.117557 43 H 6.694685 6.066955 7.442664 14.684233 6.956716 44 H 3.264927 3.960419 4.068298 10.929863 4.122477 45 H 2.523634 4.184240 2.749013 9.173362 3.749622 46 H 5.648460 6.966276 3.019004 9.678180 6.673433 47 H 6.644962 7.922194 3.485920 10.573671 7.747622 48 H 6.092972 6.945360 4.195944 11.354960 6.992461 11 12 13 14 15 11 C 0.000000 12 C 2.527197 0.000000 13 C 3.385931 1.552127 0.000000 14 C 4.797266 2.545519 1.563804 0.000000 15 C 5.892985 3.920032 2.563450 1.535172 0.000000 16 C 5.464810 2.979939 2.529075 1.507386 2.482749 17 C 7.254851 4.820956 4.832206 3.916855 4.661650 18 C 6.690218 4.393729 4.279857 3.674449 4.356419 19 C 10.345389 8.938714 8.924323 8.922237 9.293217 20 C 7.390203 5.360654 5.289173 4.939618 5.499507 21 C 8.373291 6.397035 6.527850 6.144842 6.783220 22 C 9.241262 7.467937 7.591283 7.342554 7.903543 23 C 9.232515 7.650950 7.622826 7.541229 7.957173 24 C 8.351409 6.811756 6.597619 6.603725 6.903584 25 C 7.386813 5.622488 5.346843 5.244107 5.591449 26 C 3.304354 2.515185 1.525313 2.538372 2.998924 27 C 3.732522 3.586592 2.536361 3.619156 3.658269 28 C 4.387776 4.720400 3.805934 4.762835 4.649112 29 C 4.684179 5.075611 4.348560 5.120617 5.093910 30 C 4.344502 4.382811 3.844414 4.421794 4.640693 31 C 3.655702 3.099623 2.557306 3.127863 3.621849 32 H 3.131491 4.463802 5.221121 6.637111 7.638732 33 H 1.080262 2.861682 3.591532 4.872570 5.915675 34 H 4.393713 2.663767 1.930575 2.483250 3.080746 35 H 4.910740 2.738812 2.164085 1.091456 2.152242 36 H 8.182478 5.784546 5.892494 4.952373 5.656246 37 H 8.622215 6.554366 6.818308 6.306554 7.051630 38 H 10.076844 8.327518 8.550869 8.270714 8.878899 39 H 8.594016 7.264707 6.937772 7.080369 7.249146 40 H 6.840760 5.138781 4.634153 4.624302 4.824376 41 H 4.033976 3.836585 2.734125 3.860935 3.807462 42 H 5.514111 6.122460 5.431408 6.170555 6.056839 43 H 4.983454 5.057718 4.690073 5.095220 5.354459 44 H 2.726125 1.089490 2.186109 2.814829 4.226643 45 H 3.299733 1.088971 2.176763 2.738853 4.185049 46 H 6.076356 4.226488 2.787626 2.170077 1.091314 47 H 6.843842 4.711364 3.512494 2.170667 1.091747 48 H 5.876370 4.244110 2.833747 2.176223 1.091238 16 17 18 19 20 16 C 0.000000 17 C 2.431760 0.000000 18 C 2.228671 1.363489 0.000000 19 C 7.737127 6.604412 5.698898 0.000000 20 C 3.598645 2.532917 1.473610 4.225359 0.000000 21 C 4.717632 3.027039 2.500992 3.716007 1.399361 22 C 5.973210 4.402029 3.771777 2.451624 2.419107 23 C 6.319975 5.195568 4.265228 1.433677 2.791682 24 C 5.543134 4.933537 3.763546 2.451603 2.419332 25 C 4.161876 3.753717 2.487487 3.716542 1.398649 26 C 3.872008 6.259514 5.766876 10.293826 6.773077 27 C 4.877876 7.247306 6.567667 10.542224 7.386567 28 C 6.127830 8.534075 7.916292 11.879167 8.764126 29 C 6.578855 8.993419 8.559664 12.919932 9.556877 30 C 5.874563 8.224059 7.967930 12.727517 9.098444 31 C 4.535981 6.867150 6.616396 11.481419 7.768663 32 H 6.786604 7.999779 7.085319 8.860665 7.160078 33 H 5.741972 7.662122 7.234040 11.262117 8.084154 34 H 2.445706 4.201620 3.186406 7.101516 3.791582 35 H 2.118904 4.264490 4.329952 9.795706 5.701385 36 H 3.489815 1.079336 2.205085 6.595863 2.932438 37 H 4.820323 2.742529 2.724225 4.581012 2.158706 38 H 6.858488 5.065677 4.643876 2.673487 3.401376 39 H 6.185136 5.870336 4.632093 2.673569 3.401787 40 H 3.786241 4.022207 2.687608 4.589158 2.148574 41 H 4.899002 7.149601 6.297332 9.791129 6.931207 42 H 7.642034 10.058366 9.635357 13.939331 10.627201 43 H 6.516645 8.780980 8.664456 13.613951 9.869170 44 H 3.389540 5.169282 5.009870 9.846060 6.117870 45 H 2.573201 3.971291 3.549163 8.092028 4.474584 46 H 2.771037 4.789068 4.206279 8.618449 5.116532 47 H 2.685893 4.458139 4.397857 9.466779 5.599822 48 H 3.437752 5.695453 5.412226 10.273830 6.547141 21 22 23 24 25 21 C 0.000000 22 C 1.383583 0.000000 23 C 2.405561 1.398446 0.000000 24 C 2.785267 2.423015 1.397626 0.000000 25 C 2.410868 2.785022 2.405430 1.384427 0.000000 26 C 8.038492 9.077690 9.031540 7.930517 6.723732 27 C 8.713011 9.621313 9.377328 8.162135 7.078365 28 C 10.092928 11.002930 10.737199 9.501548 8.440552 29 C 10.847041 11.855381 11.716162 10.536903 9.396201 30 C 10.321351 11.427638 11.450220 10.366639 9.139337 31 C 8.966794 10.095383 10.176789 9.144182 7.886621 32 H 7.936964 8.369785 8.078555 7.310585 6.819941 33 H 9.092387 10.046476 10.098020 9.202267 8.156629 34 H 5.118742 6.008213 5.847463 4.731649 3.544477 35 H 6.793894 8.062665 8.391849 7.543017 6.171043 36 H 2.929115 4.246006 5.259391 5.270960 4.274759 37 H 1.083771 2.131548 3.383234 3.868842 3.397673 38 H 2.144532 1.083596 2.155878 3.404701 3.868596 39 H 3.869010 3.404880 2.155096 1.083749 2.145735 40 H 3.391573 3.867784 3.387656 2.140137 1.082785 41 H 8.277785 9.072497 8.696635 7.427421 6.443628 42 H 11.924149 12.922066 12.754915 11.555402 10.435856 43 H 11.043953 12.201920 12.308345 11.272161 10.012875 44 H 7.073381 8.222694 8.529230 7.760036 6.533646 45 H 5.409626 6.498668 6.786299 6.070872 4.891486 46 H 6.467711 7.460794 7.345147 6.195329 4.961996 47 H 6.790595 7.953232 8.114553 7.157453 5.841665 48 H 7.845031 8.953140 8.959647 7.855916 6.570999 26 27 28 29 30 26 C 0.000000 27 C 1.392695 0.000000 28 C 2.402477 1.383493 0.000000 29 C 2.823336 2.427232 1.382950 0.000000 30 C 2.441985 2.784259 2.377176 1.388959 0.000000 31 C 1.392689 2.374585 2.713368 2.389522 1.382316 32 H 5.626088 5.619644 6.435267 7.189537 7.195369 33 H 3.152804 3.676760 4.078160 4.064186 3.585594 34 H 3.200089 3.616212 4.998567 5.880295 5.636392 35 H 2.763913 4.036141 4.988964 5.049011 4.099891 36 H 7.314441 8.323226 9.604503 10.033704 9.220639 37 H 8.338841 9.153407 10.518561 11.158543 10.508901 38 H 10.053173 10.642999 12.026150 12.847953 12.373237 39 H 8.153681 8.201603 9.489203 10.617406 10.588331 40 H 5.909676 6.146665 7.487457 8.494015 8.330452 41 H 2.146285 1.081298 2.143350 3.399947 3.865416 42 H 3.906230 3.401806 2.144483 1.083140 2.162791 43 H 3.407540 3.866936 3.375084 2.163043 1.083275 44 H 2.741145 3.992008 4.923467 4.976375 4.038177 45 H 3.460374 4.490100 5.708615 6.128155 5.420654 46 H 3.323335 3.647535 4.727647 5.437834 5.225379 47 H 4.007717 4.719123 5.629828 5.957763 5.410427 48 H 2.671509 3.188066 3.922740 4.237966 3.857303 31 32 33 34 35 31 C 0.000000 32 H 6.460920 0.000000 33 H 3.091237 4.161431 0.000000 34 H 4.434960 5.017832 4.972392 0.000000 35 H 2.834066 7.126576 4.781309 3.484612 0.000000 36 H 7.866643 8.816140 8.593862 5.242998 5.208642 37 H 9.132999 8.408747 9.273493 5.648815 6.802392 38 H 11.025722 9.128146 10.884277 7.031536 8.927675 39 H 9.441169 7.345856 9.472375 5.013774 8.082561 40 H 7.136046 6.451296 7.574045 2.756729 5.635322 41 H 3.363584 5.292859 4.245281 3.181535 4.518100 42 H 3.383794 7.967953 4.828557 6.933155 6.055242 43 H 2.132809 7.977584 4.082242 6.554844 4.570653 44 H 2.797140 5.159511 2.685674 3.644814 2.563039 45 H 4.095882 4.599878 3.787118 2.558740 3.029508 46 H 4.250495 7.417301 6.253143 2.659981 3.059838 47 H 4.434490 8.595960 6.833950 3.887325 2.511085 48 H 3.076604 7.886502 5.739962 3.756638 2.473375 36 37 38 39 40 36 H 0.000000 37 H 2.317808 0.000000 38 H 4.708071 2.455205 0.000000 39 H 6.282050 4.952562 4.299715 0.000000 40 H 4.743970 4.293156 4.951368 2.469413 0.000000 41 H 8.225979 8.829598 10.117127 7.363844 5.464342 42 H 11.094491 12.240852 13.919736 11.595292 9.513580 43 H 9.728657 11.147471 13.115170 11.546901 9.247112 44 H 6.067351 7.088231 9.027393 8.272341 6.097249 45 H 4.882797 5.519930 7.316775 6.636639 4.582074 46 H 5.794493 6.893724 8.483164 6.425308 4.086963 47 H 5.342171 6.965214 8.878771 7.580780 5.188892 48 H 6.686590 8.114585 9.938624 8.126544 5.739361 41 42 43 44 45 41 H 0.000000 42 H 4.282559 0.000000 43 H 4.948206 2.523380 0.000000 44 H 4.485468 5.975300 4.509991 0.000000 45 H 4.575897 7.185801 6.065660 1.769313 0.000000 46 H 3.483648 6.391605 6.061110 4.767117 4.415159 47 H 4.884058 6.870973 5.992178 4.909200 4.830852 48 H 3.546212 5.133281 4.555478 4.418317 4.745107 46 47 48 46 H 0.000000 47 H 1.773089 0.000000 48 H 1.772890 1.767725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2301845 0.0724556 0.0653790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9360352909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.008566 0.001219 0.003183 Rot= 1.000000 0.000148 -0.000190 0.000020 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 3.11D-15 for 777. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2057 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 112. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2808 2688. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77862385 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 -0.000010704 0.000000008 -0.000125780 2 9 -0.000336948 -0.000154679 0.000089084 3 9 -0.000374995 0.000135226 0.000190376 4 8 -0.000696334 -0.000145950 0.000527308 5 7 -0.000408854 -0.000750112 0.000114010 6 7 -0.000003691 0.000140659 -0.000228700 7 7 -0.000367829 -0.000355502 0.000132482 8 7 0.000104292 0.000034786 -0.000288013 9 7 -0.000365592 0.000115113 -0.000153664 10 6 0.000272048 0.000199719 -0.000007341 11 6 0.000182704 0.000401834 0.000157539 12 6 0.000344715 0.000114540 0.000054405 13 6 0.000110807 0.000019719 0.000209378 14 6 0.000451004 0.000139044 0.000058196 15 6 -0.000002607 0.000001470 0.000061435 16 6 -0.000064736 -0.000025891 0.000063809 17 6 -0.000023782 0.000124756 0.000115331 18 6 0.000157540 -0.000094518 -0.000194452 19 6 0.000604759 -0.000182525 0.000201527 20 6 0.000107038 -0.000028463 0.000023703 21 6 0.000138607 -0.000077539 -0.000201202 22 6 0.000059208 0.000004553 -0.000326112 23 6 -0.000100202 -0.000020490 0.000128129 24 6 -0.000293374 0.000091849 0.000162341 25 6 -0.000173314 0.000052121 0.000066157 26 6 0.000038438 -0.000076597 -0.000176716 27 6 -0.000057648 -0.000131825 -0.000013235 28 6 0.000313206 -0.000083809 -0.000267194 29 6 0.000089362 -0.000027222 -0.000047043 30 6 0.000007175 -0.000052619 0.000078428 31 6 0.000155469 0.000092505 -0.000114834 32 1 0.000011866 0.000004076 -0.000001795 33 1 0.000052998 -0.000012254 -0.000138881 34 1 0.000084169 0.000188109 -0.000183980 35 1 -0.000112418 0.000302231 -0.000181684 36 1 0.000023782 0.000004600 -0.000012737 37 1 -0.000055943 0.000068979 -0.000023368 38 1 0.000092868 -0.000042731 0.000030946 39 1 0.000022749 -0.000009736 0.000079809 40 1 -0.000046614 0.000058061 -0.000032994 41 1 -0.000019061 0.000086691 0.000053888 42 1 0.000034959 -0.000023351 0.000023831 43 1 -0.000047184 0.000007262 0.000028738 44 1 0.000035254 0.000013837 -0.000124412 45 1 0.000014133 -0.000077671 0.000159964 46 1 0.000025366 0.000044536 -0.000004339 47 1 -0.000033389 -0.000068838 0.000022742 48 1 0.000060701 -0.000003962 0.000014921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750112 RMS 0.000183103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805765 RMS 0.000151449 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= -1.73D-04 DEPred=-1.75D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 4.2426D-01 4.0996D-01 Trust test= 9.89D-01 RLast= 1.37D-01 DXMaxT set to 4.10D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00303 0.00614 0.00719 0.00853 Eigenvalues --- 0.01081 0.01115 0.01273 0.01499 0.01614 Eigenvalues --- 0.01659 0.01686 0.01811 0.01828 0.01993 Eigenvalues --- 0.02101 0.02126 0.02160 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 0.02820 0.04183 0.04485 Eigenvalues --- 0.04991 0.05358 0.05402 0.05540 0.05612 Eigenvalues --- 0.05869 0.06754 0.07400 0.09582 0.12703 Eigenvalues --- 0.15649 0.15794 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16126 0.16620 Eigenvalues --- 0.17449 0.18880 0.20940 0.21952 0.22001 Eigenvalues --- 0.22355 0.22821 0.23212 0.23514 0.23688 Eigenvalues --- 0.23775 0.24032 0.24579 0.24816 0.24977 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25193 Eigenvalues --- 0.26160 0.26908 0.27632 0.28984 0.29550 Eigenvalues --- 0.30692 0.31259 0.32806 0.34441 0.34566 Eigenvalues --- 0.34667 0.34711 0.34875 0.34974 0.35266 Eigenvalues --- 0.35465 0.35525 0.35533 0.35576 0.35616 Eigenvalues --- 0.35648 0.35777 0.35875 0.35916 0.36099 Eigenvalues --- 0.37643 0.38188 0.40294 0.42158 0.42798 Eigenvalues --- 0.43325 0.43445 0.44143 0.46059 0.46101 Eigenvalues --- 0.46929 0.47084 0.47191 0.47233 0.47428 Eigenvalues --- 0.48227 0.48411 0.48585 0.50132 0.51774 Eigenvalues --- 0.52205 0.53238 0.54080 0.56013 0.59891 Eigenvalues --- 0.63284 0.65017 1.29794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.27631732D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47287 0.34195 0.06089 -0.09793 0.22222 Iteration 1 RMS(Cart)= 0.01948287 RMS(Int)= 0.00006900 Iteration 2 RMS(Cart)= 0.00012621 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27862 -0.00012 0.00051 -0.00105 -0.00054 3.27808 R2 3.24674 0.00012 0.00016 0.00035 0.00051 3.24725 R3 2.56345 0.00027 0.00024 0.00031 0.00055 2.56400 R4 2.54545 -0.00044 -0.00064 -0.00018 -0.00082 2.54462 R5 2.66093 -0.00045 -0.00070 -0.00011 -0.00081 2.66012 R6 1.84727 -0.00026 -0.00039 0.00013 -0.00026 1.84701 R7 2.55614 0.00002 -0.00003 -0.00040 -0.00043 2.55571 R8 2.53823 0.00018 0.00044 0.00024 0.00068 2.53891 R9 2.74014 -0.00042 -0.00045 -0.00080 -0.00125 2.73889 R10 2.48961 0.00007 -0.00007 0.00014 0.00007 2.48968 R11 2.56734 -0.00020 0.00004 -0.00043 -0.00039 2.56695 R12 2.49445 -0.00026 -0.00047 -0.00059 -0.00106 2.49339 R13 2.45788 -0.00020 -0.00012 -0.00016 -0.00028 2.45760 R14 2.61152 -0.00022 0.00010 -0.00068 -0.00058 2.61094 R15 2.18753 -0.00039 -0.00005 -0.00030 -0.00035 2.18718 R16 2.04294 0.00001 -0.00004 -0.00012 -0.00015 2.04279 R17 2.04140 0.00006 -0.00000 0.00016 0.00016 2.04156 R18 2.93309 -0.00019 0.00053 -0.00139 -0.00086 2.93223 R19 2.05884 0.00001 -0.00005 0.00043 0.00038 2.05921 R20 2.05786 0.00017 -0.00014 0.00075 0.00061 2.05846 R21 2.95516 -0.00081 0.00096 -0.00320 -0.00224 2.95292 R22 2.88242 0.00006 -0.00013 -0.00005 -0.00018 2.88225 R23 2.90105 -0.00003 -0.00011 0.00015 0.00004 2.90110 R24 2.84855 -0.00049 0.00067 -0.00216 -0.00149 2.84706 R25 2.06255 0.00030 0.00013 0.00055 0.00068 2.06323 R26 2.06228 -0.00000 -0.00010 0.00009 -0.00001 2.06228 R27 2.06310 0.00007 0.00001 0.00030 0.00030 2.06341 R28 2.06214 -0.00002 0.00010 -0.00025 -0.00016 2.06199 R29 2.57662 0.00014 -0.00014 0.00041 0.00027 2.57689 R30 2.03965 -0.00002 -0.00002 -0.00011 -0.00013 2.03952 R31 2.78472 -0.00005 0.00007 -0.00015 -0.00008 2.78464 R32 2.70926 0.00022 0.00002 0.00070 0.00072 2.70997 R33 2.64441 -0.00023 -0.00002 -0.00065 -0.00067 2.64374 R34 2.64306 -0.00029 0.00004 -0.00094 -0.00090 2.64217 R35 2.61459 0.00004 -0.00007 0.00029 0.00021 2.61480 R36 2.04803 0.00006 0.00004 0.00016 0.00020 2.04823 R37 2.64268 -0.00022 0.00003 -0.00074 -0.00071 2.64197 R38 2.04770 0.00002 0.00003 -0.00002 0.00002 2.04772 R39 2.64113 -0.00017 -0.00004 -0.00045 -0.00049 2.64064 R40 2.61619 0.00007 -0.00007 0.00036 0.00030 2.61648 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 2.63181 -0.00006 -0.00003 -0.00024 -0.00027 2.63154 R44 2.63180 0.00001 -0.00007 0.00014 0.00007 2.63187 R45 2.61442 0.00005 0.00010 -0.00006 0.00004 2.61446 R46 2.04336 -0.00004 0.00003 -0.00007 -0.00004 2.04332 R47 2.61340 -0.00006 0.00015 -0.00033 -0.00018 2.61322 R48 2.62475 0.00009 -0.00006 0.00034 0.00028 2.62503 R49 2.04684 -0.00003 0.00002 -0.00012 -0.00010 2.04674 R50 2.61220 -0.00007 -0.00002 -0.00013 -0.00015 2.61205 R51 2.04709 0.00003 0.00001 0.00007 0.00009 2.04718 A1 1.56265 -0.00020 0.00025 -0.00107 -0.00082 1.56184 A2 1.86140 0.00001 -0.00032 0.00252 0.00220 1.86361 A3 1.91014 -0.00018 -0.00021 0.00055 0.00034 1.91048 A4 2.11156 0.00023 -0.00077 0.00093 0.00016 2.11172 A5 2.26099 -0.00004 0.00095 -0.00137 -0.00042 2.26057 A6 1.79111 0.00015 0.00010 -0.00118 -0.00109 1.79002 A7 1.78731 0.00024 0.00010 -0.00066 -0.00056 1.78675 A8 1.96042 -0.00009 0.00047 -0.00064 -0.00017 1.96024 A9 2.00693 -0.00020 -0.00005 0.00121 0.00117 2.00810 A10 2.12440 0.00011 0.00007 -0.00066 -0.00058 2.12382 A11 2.15183 0.00009 -0.00003 -0.00055 -0.00058 2.15125 A12 1.92928 -0.00002 0.00006 0.00008 0.00014 1.92942 A13 2.14541 0.00008 -0.00014 0.00090 0.00076 2.14617 A14 2.20841 -0.00006 0.00007 -0.00095 -0.00088 2.20754 A15 1.96723 0.00004 -0.00018 0.00113 0.00095 1.96819 A16 1.89818 -0.00001 0.00075 -0.00099 -0.00024 1.89794 A17 1.85618 -0.00002 -0.00065 -0.00008 -0.00073 1.85545 A18 1.92814 -0.00003 -0.00008 -0.00025 -0.00032 1.92782 A19 1.91582 -0.00004 0.00012 -0.00081 -0.00068 1.91514 A20 1.89577 0.00006 0.00002 0.00102 0.00104 1.89681 A21 1.91500 -0.00022 0.00048 -0.00136 -0.00088 1.91412 A22 1.92527 -0.00008 0.00137 -0.00242 -0.00104 1.92423 A23 1.86893 0.00026 -0.00102 0.00229 0.00127 1.87020 A24 1.91215 0.00008 0.00105 -0.00177 -0.00072 1.91143 A25 1.91336 0.00027 -0.00021 0.00229 0.00207 1.91543 A26 1.92872 -0.00030 -0.00170 0.00106 -0.00064 1.92808 A27 1.94813 0.00024 -0.00065 0.00099 0.00034 1.94846 A28 1.93482 -0.00047 0.00281 -0.00631 -0.00350 1.93132 A29 1.88238 -0.00001 -0.00105 0.00132 0.00028 1.88266 A30 1.90888 -0.00000 0.00031 -0.00163 -0.00133 1.90755 A31 1.90023 -0.00005 -0.00081 0.00263 0.00181 1.90204 A32 1.88798 0.00029 -0.00070 0.00331 0.00261 1.89058 A33 1.92479 -0.00007 -0.00033 -0.00031 -0.00064 1.92416 A34 1.92516 0.00005 0.00029 0.00038 0.00067 1.92583 A35 1.93338 0.00000 -0.00023 0.00030 0.00008 1.93346 A36 1.89584 0.00001 0.00027 -0.00029 -0.00002 1.89582 A37 1.89617 -0.00001 -0.00012 -0.00042 -0.00053 1.89565 A38 1.88753 0.00002 0.00011 0.00033 0.00044 1.88797 A39 1.98299 0.00028 -0.00057 0.00148 0.00092 1.98391 A40 2.13942 0.00052 -0.00103 0.00265 0.00162 2.14104 A41 2.16032 -0.00080 0.00146 -0.00391 -0.00245 2.15787 A42 1.92833 0.00002 -0.00015 0.00063 0.00048 1.92881 A43 2.10929 0.00000 0.00036 -0.00051 -0.00015 2.10915 A44 2.24538 -0.00002 -0.00025 -0.00009 -0.00034 2.24504 A45 1.99029 -0.00001 -0.00001 -0.00039 -0.00040 1.98988 A46 2.08660 -0.00003 0.00009 -0.00010 -0.00001 2.08659 A47 2.20622 0.00004 -0.00008 0.00050 0.00042 2.20664 A48 2.11216 0.00004 0.00003 0.00030 0.00033 2.11249 A49 2.09406 0.00002 0.00002 0.00013 0.00015 2.09421 A50 2.07697 -0.00007 -0.00006 -0.00043 -0.00048 2.07649 A51 2.10740 0.00005 0.00001 0.00030 0.00031 2.10771 A52 2.09846 -0.00008 -0.00006 -0.00057 -0.00063 2.09782 A53 2.07721 0.00003 0.00004 0.00027 0.00031 2.07752 A54 2.08900 0.00011 0.00009 0.00050 0.00059 2.08959 A55 2.09875 0.00005 0.00012 0.00047 0.00059 2.09934 A56 2.09540 -0.00016 -0.00021 -0.00097 -0.00118 2.09422 A57 2.09280 0.00014 0.00005 0.00055 0.00061 2.09341 A58 2.09377 0.00009 0.00009 0.00057 0.00067 2.09444 A59 2.09661 -0.00023 -0.00015 -0.00112 -0.00127 2.09533 A60 2.08879 0.00016 0.00012 0.00085 0.00096 2.08975 A61 2.09512 -0.00017 -0.00018 -0.00099 -0.00117 2.09394 A62 2.09927 0.00000 0.00007 0.00015 0.00021 2.09949 A63 2.10756 -0.00002 -0.00002 -0.00009 -0.00010 2.10746 A64 2.08424 -0.00006 -0.00009 -0.00049 -0.00058 2.08367 A65 2.09135 0.00008 0.00010 0.00058 0.00068 2.09204 A66 2.10603 0.00013 -0.00007 -0.00017 -0.00023 2.10580 A67 2.13549 -0.00019 -0.00003 -0.00017 -0.00020 2.13529 A68 2.04156 0.00006 0.00012 0.00032 0.00044 2.04200 A69 2.09184 -0.00003 0.00005 -0.00025 -0.00020 2.09164 A70 2.09126 -0.00004 -0.00026 -0.00001 -0.00026 2.09100 A71 2.10009 0.00007 0.00021 0.00026 0.00047 2.10055 A72 2.06756 0.00007 0.00027 -0.00002 0.00025 2.06781 A73 2.07486 -0.00006 0.00002 -0.00029 -0.00028 2.07459 A74 2.14076 -0.00000 -0.00029 0.00031 0.00002 2.14079 A75 2.06115 0.00000 0.00025 -0.00023 0.00002 2.06117 A76 2.10024 -0.00004 -0.00040 0.00010 -0.00030 2.09994 A77 2.12180 0.00004 0.00015 0.00013 0.00028 2.12208 A78 2.07937 0.00001 -0.00010 0.00017 0.00007 2.07944 A79 2.12203 0.00005 0.00019 0.00012 0.00031 2.12234 A80 2.08178 -0.00005 -0.00009 -0.00029 -0.00038 2.08140 A81 2.07794 -0.00003 0.00006 0.00012 0.00018 2.07812 A82 2.05355 0.00006 -0.00002 0.00020 0.00018 2.05373 A83 2.15169 -0.00004 -0.00003 -0.00032 -0.00035 2.15133 A84 3.14456 -0.00027 -0.00352 -0.00476 -0.00828 3.13628 A85 3.14002 0.00012 0.00399 -0.00189 0.00210 3.14212 D1 -0.00040 0.00005 0.00339 -0.00462 -0.00123 -0.00162 D2 3.10989 0.00006 -0.00090 0.00295 0.00206 3.11195 D3 0.00804 -0.00007 -0.00281 0.00324 0.00043 0.00847 D4 -3.11497 -0.00002 -0.00092 0.00160 0.00067 -3.11430 D5 1.27071 -0.00020 -0.00924 0.00654 -0.00270 1.26800 D6 -0.83745 -0.00011 -0.01172 0.01115 -0.00058 -0.83803 D7 -2.93708 0.00015 -0.00984 0.00986 0.00003 -2.93705 D8 0.00183 -0.00000 -0.00033 0.00053 0.00020 0.00203 D9 3.11264 0.00004 -0.00124 0.00399 0.00273 3.11537 D10 -0.00267 0.00001 -0.00017 0.00040 0.00023 -0.00244 D11 -3.13142 -0.00005 -0.00016 -0.00162 -0.00178 -3.13320 D12 -3.11004 -0.00004 0.00091 -0.00350 -0.00259 -3.11263 D13 0.04440 -0.00010 0.00093 -0.00553 -0.00461 0.03979 D14 -1.56500 0.00002 -0.00238 0.00469 0.00231 -1.56269 D15 2.57383 0.00004 -0.00271 0.00495 0.00225 2.57608 D16 0.53510 -0.00002 -0.00275 0.00430 0.00154 0.53664 D17 1.53894 0.00006 -0.00355 0.00897 0.00542 1.54437 D18 -0.60541 0.00008 -0.00387 0.00923 0.00536 -0.60005 D19 -2.64415 0.00003 -0.00392 0.00858 0.00466 -2.63949 D20 -0.00046 -0.00001 0.00073 -0.00131 -0.00059 -0.00104 D21 3.13384 0.00000 -0.00014 0.00051 0.00037 3.13421 D22 -0.00107 0.00002 -0.00083 0.00155 0.00072 -0.00035 D23 -3.13524 0.00000 0.00005 -0.00030 -0.00025 -3.13549 D24 0.00221 -0.00002 0.00057 -0.00112 -0.00055 0.00166 D25 3.13038 0.00005 0.00055 0.00102 0.00157 3.13195 D26 -0.00735 -0.00003 -0.00298 0.00465 0.00167 -0.00569 D27 -3.11721 -0.00006 0.00141 -0.00316 -0.00174 -3.11895 D28 0.01392 -0.00003 0.00075 -0.00210 -0.00135 0.01258 D29 -3.14024 0.00000 0.00085 -0.00165 -0.00081 -3.14105 D30 0.92508 0.00016 -0.00630 -0.00173 -0.00803 0.91705 D31 3.04115 -0.00003 -0.00363 -0.00670 -0.01033 3.03082 D32 -1.12274 -0.00018 -0.00520 -0.00506 -0.01027 -1.13300 D33 3.05259 0.00015 -0.00551 -0.00240 -0.00790 3.04469 D34 -1.11452 -0.00004 -0.00284 -0.00737 -0.01021 -1.12472 D35 1.00478 -0.00019 -0.00442 -0.00573 -0.01014 0.99464 D36 -1.14040 0.00018 -0.00545 -0.00181 -0.00725 -1.14766 D37 0.97567 -0.00000 -0.00278 -0.00678 -0.00956 0.96611 D38 3.09497 -0.00016 -0.00436 -0.00514 -0.00949 3.08547 D39 -1.05656 -0.00010 -0.00498 0.00018 -0.00481 -1.06136 D40 1.07614 -0.00026 -0.00305 -0.00570 -0.00875 1.06739 D41 3.14003 -0.00018 -0.00293 -0.00449 -0.00741 3.13261 D42 3.11676 0.00016 -0.00712 0.00453 -0.00258 3.11418 D43 -1.03372 0.00000 -0.00519 -0.00134 -0.00653 -1.04025 D44 1.03016 0.00009 -0.00506 -0.00013 -0.00519 1.02497 D45 1.00675 -0.00003 -0.00644 0.00216 -0.00429 1.00246 D46 3.13944 -0.00019 -0.00451 -0.00372 -0.00823 3.13121 D47 -1.07985 -0.00010 -0.00439 -0.00251 -0.00690 -1.08675 D48 -0.00207 -0.00017 -0.01118 -0.00396 -0.01515 -0.01722 D49 -3.12737 -0.00025 -0.01326 -0.00278 -0.01604 3.13978 D50 2.07439 -0.00014 -0.01132 -0.00301 -0.01433 2.06006 D51 -1.05091 -0.00021 -0.01340 -0.00182 -0.01522 -1.06613 D52 -2.09950 -0.00006 -0.01125 -0.00304 -0.01429 -2.11379 D53 1.05839 -0.00013 -0.01332 -0.00186 -0.01518 1.04321 D54 1.00768 -0.00020 0.00177 -0.00659 -0.00482 1.00286 D55 3.10178 -0.00020 0.00208 -0.00690 -0.00482 3.09696 D56 -1.09214 -0.00014 0.00227 -0.00606 -0.00379 -1.09593 D57 -1.13985 0.00023 -0.00158 0.00191 0.00033 -1.13952 D58 0.95424 0.00023 -0.00127 0.00160 0.00033 0.95457 D59 3.04351 0.00028 -0.00109 0.00244 0.00136 3.04486 D60 3.08370 -0.00009 -0.00044 -0.00266 -0.00310 3.08060 D61 -1.10538 -0.00009 -0.00013 -0.00298 -0.00310 -1.10849 D62 0.98388 -0.00004 0.00005 -0.00213 -0.00208 0.98181 D63 2.40133 -0.00008 -0.00296 -0.00149 -0.00445 2.39687 D64 -0.77478 -0.00005 -0.00773 0.00697 -0.00076 -0.77554 D65 -1.72644 -0.00009 -0.00167 -0.00562 -0.00729 -1.73372 D66 1.38064 -0.00006 -0.00644 0.00284 -0.00360 1.37704 D67 0.34084 0.00002 -0.00288 -0.00147 -0.00436 0.33648 D68 -2.83527 0.00005 -0.00765 0.00698 -0.00067 -2.83594 D69 -0.01393 0.00006 0.00181 -0.00141 0.00040 -0.01354 D70 3.14125 0.00004 0.00170 -0.00189 -0.00018 3.14106 D71 3.10723 0.00001 -0.00026 0.00039 0.00013 3.10736 D72 -0.02077 -0.00002 -0.00036 -0.00009 -0.00045 -0.02122 D73 2.84168 -0.00001 -0.00052 0.00069 0.00017 2.84185 D74 -0.30150 -0.00001 -0.00078 0.00094 0.00017 -0.30134 D75 -0.31417 0.00002 -0.00041 0.00119 0.00078 -0.31340 D76 2.82583 0.00002 -0.00067 0.00144 0.00077 2.82660 D77 3.13005 -0.00000 -0.00034 0.00011 -0.00023 3.12982 D78 -0.02852 -0.00002 -0.00052 -0.00043 -0.00095 -0.02947 D79 -0.00997 -0.00001 -0.00009 -0.00014 -0.00023 -0.01019 D80 3.11465 -0.00002 -0.00027 -0.00068 -0.00095 3.11370 D81 -3.13324 0.00000 0.00034 -0.00005 0.00029 -3.13295 D82 -0.00016 0.00002 0.00029 0.00064 0.00093 0.00077 D83 0.00679 0.00001 0.00009 0.00020 0.00029 0.00708 D84 3.13987 0.00002 0.00005 0.00088 0.00093 3.14080 D85 0.00658 0.00000 0.00002 -0.00007 -0.00005 0.00653 D86 3.13927 -0.00001 -0.00006 -0.00025 -0.00030 3.13897 D87 -3.11824 0.00002 0.00020 0.00047 0.00067 -3.11757 D88 0.01445 0.00001 0.00012 0.00029 0.00042 0.01487 D89 3.13814 -0.00000 0.00010 -0.00002 0.00007 3.13821 D90 0.00008 0.00000 0.00005 0.00022 0.00027 0.00035 D91 0.00543 0.00000 0.00017 0.00015 0.00032 0.00575 D92 -3.13263 0.00001 0.00012 0.00040 0.00051 -3.13211 D93 -3.14126 0.00000 -0.00009 0.00008 -0.00001 -3.14128 D94 0.00407 -0.00001 -0.00015 -0.00035 -0.00050 0.00357 D95 -0.00321 -0.00000 -0.00004 -0.00017 -0.00021 -0.00342 D96 -3.14107 -0.00001 -0.00010 -0.00059 -0.00069 3.14142 D97 -0.00028 -0.00000 -0.00003 -0.00004 -0.00007 -0.00036 D98 -3.13333 -0.00001 0.00001 -0.00073 -0.00071 -3.13405 D99 3.13756 0.00001 0.00003 0.00038 0.00041 3.13797 D100 0.00451 -0.00000 0.00007 -0.00030 -0.00023 0.00429 D101 -3.12590 -0.00002 -0.00045 0.00016 -0.00029 -3.12619 D102 0.01711 -0.00007 -0.00150 -0.00048 -0.00199 0.01513 D103 0.00024 0.00005 0.00151 -0.00096 0.00055 0.00079 D104 -3.13993 -0.00000 0.00046 -0.00161 -0.00115 -3.14108 D105 -0.01056 -0.00012 -0.00128 -0.00100 -0.00228 -0.01284 D106 3.12565 0.00004 0.00046 0.00038 0.00084 3.12649 D107 -3.13642 -0.00020 -0.00328 0.00014 -0.00314 -3.13955 D108 -0.00021 -0.00004 -0.00153 0.00152 -0.00001 -0.00022 D109 3.14080 -0.00002 -0.00046 0.00032 -0.00013 3.14067 D110 -0.00031 -0.00003 -0.00047 -0.00010 -0.00057 -0.00088 D111 -0.00222 0.00003 0.00060 0.00097 0.00157 -0.00065 D112 3.13985 0.00003 0.00059 0.00055 0.00114 3.14099 D113 -3.14078 -0.00002 -0.00067 0.00025 -0.00042 -3.14120 D114 0.00052 0.00001 0.00005 -0.00014 -0.00010 0.00042 D115 0.00033 -0.00002 -0.00065 0.00067 0.00002 0.00035 D116 -3.14155 0.00002 0.00006 0.00028 0.00034 -3.14121 D117 -0.00029 0.00004 0.00066 -0.00014 0.00052 0.00023 D118 3.14137 0.00007 0.00119 -0.00015 0.00104 -3.14077 D119 -3.14158 0.00000 -0.00005 0.00025 0.00019 -3.14139 D120 0.00008 0.00003 0.00047 0.00024 0.00071 0.00079 D121 3.13652 0.00015 0.00216 0.00038 0.00255 3.13907 D122 0.00024 -0.00001 0.00044 -0.00098 -0.00054 -0.00029 D123 -0.00514 0.00012 0.00165 0.00039 0.00204 -0.00310 D124 -3.14142 -0.00004 -0.00007 -0.00097 -0.00104 3.14073 Item Value Threshold Converged? Maximum Force 0.000806 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.086479 0.000006 NO RMS Displacement 0.019494 0.000004 NO Predicted change in Energy=-2.977623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984448 7.916969 6.671009 2 9 0 -1.999871 10.808297 2.809262 3 9 0 2.375754 9.378772 -0.045751 4 8 0 1.074661 8.418349 4.473211 5 7 0 1.126999 11.189996 5.100310 6 7 0 2.130719 10.903341 5.960208 7 7 0 2.725133 12.595223 4.588733 8 7 0 -0.494598 7.389216 6.486762 9 7 0 3.782683 4.277888 11.985615 10 6 0 3.060707 11.770046 5.614230 11 6 0 1.502370 12.196777 4.293735 12 6 0 -0.107620 10.430950 5.114610 13 6 0 -0.062797 9.193768 4.179166 14 6 0 -1.360635 8.345368 4.373100 15 6 0 -1.384857 7.126463 3.440090 16 6 0 -1.483987 7.881640 5.801239 17 6 0 -2.195934 7.219070 8.028938 18 6 0 -0.874815 7.013515 7.760827 19 6 0 2.999411 4.740933 11.270308 20 6 0 0.124241 6.434928 8.676538 21 6 0 -0.110718 6.372641 10.054267 22 6 0 0.825457 5.815555 10.907404 23 6 0 2.024097 5.315515 10.389892 24 6 0 2.274035 5.379339 9.016540 25 6 0 1.328653 5.935595 8.171612 26 6 0 0.065420 9.648605 2.729001 27 6 0 1.179075 9.297033 1.970471 28 6 0 1.286834 9.734063 0.662229 29 6 0 0.323094 10.518779 0.055831 30 6 0 -0.793386 10.876295 0.800999 31 6 0 -0.898556 10.439071 2.108040 32 1 0 4.013730 11.813484 6.122577 33 1 0 0.860871 12.606071 3.526851 34 1 0 0.901669 7.976457 5.327673 35 1 0 -2.215888 8.984444 4.144656 36 1 0 -2.744990 6.986717 8.928589 37 1 0 -1.026277 6.777254 10.469992 38 1 0 0.636485 5.773523 11.973576 39 1 0 3.203659 4.991486 8.616802 40 1 0 1.517125 5.979768 7.106224 41 1 0 1.955216 8.683981 2.407437 42 1 0 0.446038 10.839472 -0.971359 43 1 0 -1.583018 11.488521 0.382378 44 1 0 -0.927829 11.091146 4.833858 45 1 0 -0.256370 10.108198 6.144300 46 1 0 -0.504261 6.504294 3.608652 47 1 0 -2.277273 6.524940 3.624551 48 1 0 -1.395366 7.439253 2.394780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923643 0.000000 3 F 8.716852 5.416709 0.000000 4 O 4.643066 4.234776 4.799612 0.000000 5 N 5.484870 3.895114 5.596594 2.842186 0.000000 6 N 5.965617 5.196082 6.201282 3.082467 1.352423 7 N 7.669501 5.355864 5.652085 4.492625 2.188700 8 N 2.551828 5.242134 7.407495 2.752466 4.358641 9 N 9.342485 12.660554 13.143525 8.995166 10.111247 10 C 7.246163 5.865344 6.182454 4.059578 2.083218 11 C 6.640762 4.049349 5.247389 3.806792 1.343531 12 C 4.125363 3.006266 5.822675 2.420690 1.449358 13 C 4.046671 2.869773 4.881668 1.407675 2.499809 14 C 2.846170 2.986676 5.878330 2.438445 3.848255 15 C 3.690858 3.785775 5.600552 2.964040 5.057474 16 C 1.734685 4.217036 7.164238 2.932302 4.272443 17 C 1.718368 6.337666 9.527080 4.977776 5.948697 18 C 2.540568 6.339094 8.780849 4.072153 5.341217 19 C 8.188243 11.549677 12.245477 7.964206 9.119496 20 C 3.985291 7.619917 9.477017 4.743966 6.033705 21 C 4.699969 8.702531 10.827268 6.061207 7.020009 22 C 6.072756 9.924206 11.622029 6.945176 7.918199 23 C 6.758933 10.189648 11.204301 6.748045 7.955751 24 C 6.292275 9.288173 9.906106 5.596062 7.100442 25 C 4.978001 7.973525 8.970895 4.461698 6.089523 26 C 5.276333 2.369970 3.620732 2.361009 3.020917 27 C 6.429196 3.618452 2.346034 2.654561 3.658130 28 C 7.592834 4.070155 1.346556 4.037290 4.673527 29 C 7.840270 3.614052 2.350180 4.948728 5.152045 30 C 6.929313 2.343790 3.605969 4.797524 4.719149 31 C 5.615393 1.356811 4.060068 3.683876 3.690589 32 H 8.028581 6.939154 6.830744 4.783877 3.125217 33 H 6.830804 3.454094 5.047159 4.298642 2.133511 34 H 4.112177 4.772908 5.745703 0.977394 3.229442 35 H 2.848271 2.270767 6.228819 3.355015 4.117357 36 H 2.453441 7.252988 10.605787 6.040669 6.878631 37 H 4.423308 8.711141 11.354407 6.562660 7.276150 38 H 6.769249 10.783504 12.668350 7.965084 8.764733 39 H 7.115985 9.728286 9.745436 5.783197 7.422921 40 H 4.919992 7.358521 7.964999 3.615965 5.596638 41 H 6.570132 4.507427 2.584128 2.261275 3.770626 42 H 8.872150 4.502948 2.591177 5.991690 6.119783 43 H 7.366606 2.554651 4.506241 5.764038 5.449055 44 H 4.204784 2.308304 6.136487 3.359148 2.074388 45 H 3.538548 3.827847 6.765860 2.723926 2.043015 46 H 4.186289 4.626048 5.469166 2.627558 5.180913 47 H 3.423267 4.369073 6.577699 3.942167 5.960678 48 H 4.586887 3.447852 4.892778 3.373357 5.267855 6 7 8 9 10 6 N 0.000000 7 N 2.257596 0.000000 8 N 4.417988 6.408720 0.000000 9 N 9.106654 11.180802 7.629737 0.000000 10 C 1.317481 1.358371 5.709043 9.861451 0.000000 11 C 2.201121 1.319444 5.648884 11.272695 2.086677 12 C 2.438924 3.603486 3.359270 10.010262 3.475786 13 C 3.302463 4.417034 2.961057 9.994711 4.295683 14 C 4.609955 5.899260 2.476250 10.047313 5.728620 15 C 5.742393 6.936767 3.184934 10.384789 6.786220 16 C 4.714027 6.434651 1.300505 8.886583 5.984055 17 C 6.047597 8.059463 2.302565 7.749175 7.360331 18 C 5.235094 7.360521 1.381651 6.857462 6.536115 19 C 8.180896 10.315452 6.488745 1.157407 9.022384 20 C 5.600992 7.837348 2.467538 5.383959 6.816454 21 C 6.504813 8.754121 3.729327 4.824590 7.674884 22 C 7.215541 9.460353 4.874529 3.503162 8.274660 23 C 7.131428 9.334830 5.087090 2.591453 8.095831 24 C 6.314768 8.478086 4.254963 3.507795 7.282561 25 C 5.496555 7.690113 2.876800 4.828755 6.601593 26 C 4.034912 4.383518 4.420319 11.329058 4.668704 27 C 4.404980 4.485939 5.180524 11.501030 4.788873 28 C 5.490713 5.066791 6.526637 12.814764 5.640404 29 C 6.186846 5.534312 7.198587 13.900979 6.321075 30 C 5.930309 5.448084 6.676593 13.768624 6.230571 31 C 4.922525 4.892234 5.351449 12.547537 5.453496 32 H 2.097726 2.150413 6.327069 9.550592 1.080998 33 H 3.230021 2.145503 6.149305 12.224824 3.145691 34 H 3.236868 5.020364 1.907328 8.142963 4.374343 35 H 5.086392 6.135847 3.315577 10.936872 6.145053 36 H 6.922699 8.956111 3.344965 7.700239 8.220178 37 H 6.879634 9.083559 4.064887 5.627614 8.075261 38 H 8.044150 10.268103 5.830518 3.483624 9.070635 39 H 6.569530 8.618071 4.895231 3.491904 7.415170 40 H 5.092290 7.180619 2.533240 5.642483 6.175436 41 H 4.192678 4.544078 4.931419 10.700224 4.585785 42 H 7.133642 6.260316 8.271192 14.902039 7.146498 43 H 6.726549 6.121958 7.433200 14.677162 7.001122 44 H 3.264758 3.958088 4.077262 10.943355 4.120473 45 H 2.522764 4.182635 2.750800 9.188441 3.747761 46 H 5.641325 6.963402 3.011095 9.669968 6.667794 47 H 6.637476 7.924774 3.480971 10.567862 7.743642 48 H 6.094708 6.955284 4.190251 11.348592 6.998372 11 12 13 14 15 11 C 0.000000 12 C 2.526667 0.000000 13 C 3.388353 1.551671 0.000000 14 C 4.799630 2.543528 1.562618 0.000000 15 C 5.896853 3.918544 2.562777 1.535195 0.000000 16 C 5.459973 2.977387 2.524398 1.506599 2.480956 17 C 7.239252 4.813579 4.823946 3.915537 4.660896 18 C 6.673675 4.389751 4.270968 3.672403 4.352202 19 C 10.320045 8.939942 8.915669 8.920394 9.285735 20 C 7.369335 5.358104 5.279444 4.937025 5.493267 21 C 8.349032 6.392972 6.517504 6.142443 6.777832 22 C 9.215142 7.465184 7.580930 7.340033 7.897135 23 C 9.207991 7.651176 7.613743 7.539111 7.949858 24 C 8.329335 6.812937 6.588690 6.600734 6.894688 25 C 7.366853 5.622843 5.337739 5.240989 5.582885 26 C 3.317589 2.516572 1.525219 2.536754 2.995021 27 C 3.729691 3.581474 2.535990 3.623316 3.666729 28 C 4.393091 4.717398 3.805558 4.765305 4.653388 29 C 4.708099 5.077841 4.348156 5.118346 5.087053 30 C 4.383306 4.390426 3.844043 4.414438 4.623405 31 C 3.692051 3.108876 2.557115 3.118912 3.603362 32 H 3.130257 4.462390 5.220903 6.631161 7.636010 33 H 1.080349 2.861836 3.594786 4.879018 5.922578 34 H 4.386453 2.662442 1.931608 2.483007 3.084422 35 H 4.915969 2.734590 2.163518 1.091817 2.153862 36 H 8.164965 5.776235 5.884067 4.951247 5.656245 37 H 8.597176 6.547789 6.807520 6.304194 7.047698 38 H 10.049274 8.324105 8.540485 8.268621 8.873367 39 H 8.573186 7.267578 6.929756 7.077450 7.239540 40 H 6.823600 5.139975 4.625323 4.620338 4.814243 41 H 4.012845 3.825699 2.733365 3.869542 3.827312 42 H 5.538892 6.124740 5.430945 6.168295 6.049752 43 H 5.031894 5.068459 4.689623 5.084755 5.330706 44 H 2.723971 1.089689 2.185622 2.817608 4.227313 45 H 3.298472 1.089292 2.176098 2.732054 4.180547 46 H 6.074559 4.224200 2.784538 2.169634 1.091310 47 H 6.848594 4.710052 3.512000 2.171292 1.091908 48 H 5.885316 4.243350 2.835154 2.176235 1.091156 16 17 18 19 20 16 C 0.000000 17 C 2.430743 0.000000 18 C 2.228164 1.363632 0.000000 19 C 7.737933 6.606001 5.700063 0.000000 20 C 3.598154 2.533274 1.473568 4.226567 0.000000 21 C 4.717117 3.027627 2.500886 3.716737 1.399008 22 C 5.972869 4.402752 3.771867 2.452058 2.419110 23 C 6.320394 5.196757 4.266014 1.434056 2.792511 24 C 5.542779 4.933619 3.763324 2.452184 2.418984 25 C 4.161334 3.753715 2.487153 3.717602 1.398174 26 C 3.868007 6.253455 5.757344 10.278495 6.760501 27 C 4.875451 7.239727 6.554475 10.514686 7.367201 28 C 6.125222 8.527794 7.903430 11.848865 8.744430 29 C 6.574934 8.989106 8.549200 12.896149 9.541172 30 C 5.869181 8.221042 7.960333 12.713552 9.088008 31 C 4.530222 6.863574 6.609766 11.472144 7.760441 32 H 6.766650 7.956305 7.044249 8.806189 7.111942 33 H 5.743819 7.657195 7.226053 11.242548 8.071240 34 H 2.434053 4.179189 3.162814 7.084070 3.767705 35 H 2.120406 4.266684 4.331250 9.797022 5.702121 36 H 3.488743 1.079268 2.204980 6.597373 2.932658 37 H 4.819380 2.742634 2.723662 4.581842 2.158091 38 H 6.858447 5.066790 4.644229 2.672873 3.401515 39 H 6.185015 5.870547 4.631981 2.673124 3.401457 40 H 3.785073 4.021701 2.686730 4.590369 2.147832 41 H 4.897935 7.139978 6.281586 9.756457 6.907412 42 H 7.638184 10.054486 9.624639 13.912954 10.610630 43 H 6.510258 8.779167 8.658449 13.604250 9.861370 44 H 3.397951 5.177799 5.019664 9.857804 6.128083 45 H 2.565599 3.957377 3.545801 8.104543 4.477724 46 H 2.768462 4.786606 4.199663 8.607330 5.107180 47 H 2.684755 4.459491 4.394812 9.459581 5.594457 48 H 3.436208 5.695009 5.408020 10.264989 6.540516 21 22 23 24 25 21 C 0.000000 22 C 1.383695 0.000000 23 C 2.405742 1.398069 0.000000 24 C 2.783986 2.421576 1.397368 0.000000 25 C 2.409811 2.784272 2.406014 1.384583 0.000000 26 C 8.026362 9.064006 9.016725 7.914402 6.708518 27 C 8.692720 9.597630 9.351641 8.135990 7.055196 28 C 10.072869 10.978670 10.709554 9.472734 8.415518 29 C 10.832699 11.837623 11.694451 10.512579 9.374573 30 C 10.313675 11.418019 11.437104 10.349913 9.123569 31 C 8.960975 10.088505 10.167684 9.132009 7.874559 32 H 7.878581 8.308720 8.024477 7.266346 6.779217 33 H 9.077819 10.029204 10.080012 9.184736 8.141737 34 H 5.092921 5.984038 5.828080 4.715522 3.526390 35 H 6.795348 8.063895 8.392942 7.542642 6.170545 36 H 2.929783 4.246813 5.260466 5.270864 4.274627 37 H 1.083876 2.131927 3.383471 3.867654 3.396562 38 H 2.144994 1.083604 2.154830 3.403089 3.867853 39 H 3.867686 3.403204 2.154115 1.083707 2.145969 40 H 3.390455 3.867085 3.388323 2.140733 1.082832 41 H 8.251326 9.041774 8.664346 7.396117 6.416536 42 H 11.909113 12.903051 12.731158 11.528779 10.412538 43 H 11.040169 12.196699 12.299090 11.258229 9.999249 44 H 7.084111 8.233701 8.540567 7.769909 6.543089 45 H 5.409570 6.502638 6.796720 6.083981 4.902338 46 H 6.458960 7.450791 7.334235 6.183017 4.950111 47 H 6.786634 7.947963 8.107671 7.148451 5.833163 48 H 7.839370 8.946129 8.951246 7.845728 6.561483 26 27 28 29 30 26 C 0.000000 27 C 1.392551 0.000000 28 C 2.402229 1.383512 0.000000 29 C 2.823019 2.427182 1.382857 0.000000 30 C 2.441713 2.784302 2.377239 1.389108 0.000000 31 C 1.392724 2.374811 2.713546 2.389632 1.382237 32 H 5.638458 5.622080 6.447895 7.218203 7.232280 33 H 3.164792 3.670600 4.078717 4.085825 3.627528 34 H 3.201326 3.618242 5.000390 5.881366 5.636759 35 H 2.765783 4.043584 4.995827 5.051644 4.096664 36 H 7.308826 8.315722 9.598761 10.030674 9.219289 37 H 8.328229 9.135355 10.501686 11.147850 10.504561 38 H 10.040146 10.619398 12.002308 12.831535 12.365649 39 H 8.136553 8.173762 9.457351 10.589563 10.568544 40 H 5.893037 6.123273 7.461423 8.469732 8.310854 41 H 2.145980 1.081279 2.143632 3.400052 3.865449 42 H 3.905855 3.401592 2.144173 1.083088 2.163049 43 H 3.407239 3.867017 3.375276 2.163398 1.083320 44 H 2.738227 3.982069 4.914152 4.972117 4.040815 45 H 3.461075 4.487687 5.707412 6.129747 5.424870 46 H 3.314365 3.649198 4.724494 5.424311 5.203932 47 H 4.005934 4.729357 5.637081 5.953857 5.395244 48 H 2.669614 3.202988 3.932186 4.231698 3.836115 31 32 33 34 35 31 C 0.000000 32 H 6.491231 0.000000 33 H 3.131213 4.160110 0.000000 34 H 4.435236 5.003956 4.967691 0.000000 35 H 2.828270 7.122063 4.792109 3.483494 0.000000 36 H 7.864347 8.766509 8.588256 5.219607 5.211225 37 H 9.129483 8.346575 9.259787 5.621255 6.804170 38 H 11.020548 9.062070 10.866519 7.006516 8.929615 39 H 9.427000 7.308696 9.454003 5.002757 8.081788 40 H 7.120586 6.421281 7.559793 2.743865 5.633325 41 H 3.363628 5.275750 4.222969 3.184075 4.528390 42 H 3.383925 8.000066 4.850448 6.934137 6.058101 43 H 2.132543 8.023657 4.136329 6.554709 4.563515 44 H 2.802882 5.157671 2.683787 3.645847 2.563647 45 H 4.100399 4.598068 3.786639 2.559738 3.016804 46 H 4.229631 7.410774 6.253156 2.664383 3.060738 47 H 4.418268 8.589852 6.843804 3.887570 2.514645 48 H 3.054170 7.892319 5.750496 3.763884 2.474458 36 37 38 39 40 36 H 0.000000 37 H 2.318140 0.000000 38 H 4.709368 2.456220 0.000000 39 H 6.282084 4.951327 4.297662 0.000000 40 H 4.743478 4.291831 4.950675 2.470414 0.000000 41 H 8.215720 8.805095 10.085674 7.331394 5.439052 42 H 11.092130 12.230038 13.902210 11.564439 9.487428 43 H 9.729036 11.147464 13.112714 11.529505 9.228615 44 H 6.075790 7.098264 9.038791 8.281649 6.104721 45 H 4.867149 5.513580 7.318952 6.653256 4.595054 46 H 5.792696 6.886581 8.473917 6.412396 4.073590 47 H 5.344606 6.963384 8.874730 7.570645 5.178485 48 H 6.687072 8.110704 9.932592 8.115180 5.728036 41 42 43 44 45 41 H 0.000000 42 H 4.282525 0.000000 43 H 4.948273 2.524071 0.000000 44 H 4.471455 5.970879 4.516952 0.000000 45 H 4.569863 7.187540 6.071658 1.770395 0.000000 46 H 3.498997 6.377565 6.034491 4.766524 4.413512 47 H 4.904772 6.866877 5.969155 4.912603 4.824202 48 H 3.574340 5.126710 4.525655 4.416335 4.741253 46 47 48 46 H 0.000000 47 H 1.773203 0.000000 48 H 1.772485 1.768068 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294941 0.0727190 0.0655787 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3417048711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.007209 0.002180 -0.003707 Rot= 1.000000 -0.000140 0.000099 -0.000146 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 3.22D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3136 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 368. Error on total polarization charges = 0.01105 SCF Done: E(RCAM-B3LYP) = -1794.77862397 A.U. after 10 cycles NFock= 10 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 0.000242657 -0.000238810 -0.000008411 2 9 0.000107090 0.000124367 0.000088930 3 9 -0.000046300 0.000025054 0.000025502 4 8 0.000157490 0.000307886 -0.000628757 5 7 -0.000537184 -0.000355230 -0.000382137 6 7 0.000054451 0.000575163 -0.000425014 7 7 -0.000097849 -0.000327885 0.000340254 8 7 -0.000164984 -0.000335452 0.000285783 9 7 0.000150834 -0.000040408 -0.000147400 10 6 0.000958925 0.000010240 0.000387447 11 6 -0.000406525 0.000029747 -0.000085143 12 6 -0.000037835 0.000211360 0.000036097 13 6 0.000421446 -0.000309698 0.000157319 14 6 0.000014390 -0.000051612 0.000081596 15 6 -0.000065186 0.000006522 -0.000030914 16 6 -0.000354517 0.000262111 -0.000053186 17 6 0.000044291 0.000051476 0.000227830 18 6 -0.000164546 0.000004022 0.000071263 19 6 -0.000358805 0.000096848 0.000274252 20 6 -0.000066528 0.000018429 0.000003076 21 6 -0.000004462 -0.000020353 0.000165929 22 6 -0.000168266 0.000071213 0.000081008 23 6 0.000236577 -0.000066319 -0.000231293 24 6 -0.000031957 0.000046852 -0.000129596 25 6 0.000176795 -0.000067430 -0.000046689 26 6 0.000103672 0.000100240 0.000046956 27 6 0.000038050 0.000051296 0.000036072 28 6 0.000092063 -0.000042668 -0.000148684 29 6 -0.000049821 0.000026274 0.000049528 30 6 -0.000007927 -0.000005638 0.000030215 31 6 0.000073337 0.000063870 -0.000077396 32 1 0.000079316 0.000013044 0.000050537 33 1 -0.000093510 -0.000118026 -0.000032139 34 1 -0.000188041 -0.000017436 0.000049414 35 1 0.000046054 -0.000155832 0.000005979 36 1 -0.000007483 -0.000004947 0.000030397 37 1 0.000009593 -0.000012318 0.000027766 38 1 -0.000039869 0.000012158 0.000017945 39 1 0.000026473 -0.000011877 -0.000049102 40 1 0.000036442 -0.000040690 0.000004736 41 1 -0.000040518 -0.000005974 0.000022572 42 1 0.000007905 -0.000001289 -0.000010786 43 1 -0.000002765 0.000000184 -0.000000025 44 1 -0.000062024 -0.000018236 -0.000050538 45 1 -0.000117101 0.000084592 -0.000032411 46 1 0.000020112 0.000042700 0.000028081 47 1 0.000032109 0.000031324 -0.000004560 48 1 -0.000016069 -0.000018848 -0.000052302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958925 RMS 0.000182993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720387 RMS 0.000165568 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.16D-07 DEPred=-2.98D-05 R= 3.91D-03 Trust test= 3.91D-03 RLast= 5.53D-02 DXMaxT set to 2.05D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00302 0.00606 0.00791 0.00815 Eigenvalues --- 0.01066 0.01115 0.01282 0.01495 0.01599 Eigenvalues --- 0.01645 0.01745 0.01811 0.01925 0.02001 Eigenvalues --- 0.02104 0.02127 0.02173 0.02177 0.02184 Eigenvalues --- 0.02212 0.02214 0.02221 0.02231 0.02240 Eigenvalues --- 0.02243 0.02251 0.02263 0.02268 0.02274 Eigenvalues --- 0.02283 0.02297 0.02302 0.02391 0.02481 Eigenvalues --- 0.02523 0.02567 0.03275 0.04366 0.04454 Eigenvalues --- 0.04995 0.05364 0.05438 0.05532 0.05611 Eigenvalues --- 0.05883 0.06893 0.07969 0.09587 0.12729 Eigenvalues --- 0.15402 0.15874 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16038 0.16261 0.17040 Eigenvalues --- 0.18536 0.18986 0.20870 0.21800 0.21984 Eigenvalues --- 0.22371 0.22769 0.23094 0.23537 0.23614 Eigenvalues --- 0.23766 0.23871 0.24554 0.24924 0.24987 Eigenvalues --- 0.24999 0.24999 0.25000 0.25201 0.25329 Eigenvalues --- 0.26301 0.27476 0.28975 0.29535 0.29864 Eigenvalues --- 0.30649 0.32678 0.32807 0.34410 0.34575 Eigenvalues --- 0.34686 0.34711 0.34833 0.34933 0.35331 Eigenvalues --- 0.35461 0.35532 0.35550 0.35575 0.35616 Eigenvalues --- 0.35647 0.35833 0.35899 0.36050 0.36125 Eigenvalues --- 0.37822 0.40168 0.40228 0.42166 0.42791 Eigenvalues --- 0.43306 0.43556 0.44037 0.46063 0.46172 Eigenvalues --- 0.46953 0.47082 0.47186 0.47274 0.47430 Eigenvalues --- 0.48190 0.48496 0.48575 0.50506 0.52188 Eigenvalues --- 0.52462 0.53305 0.54071 0.55763 0.59726 Eigenvalues --- 0.63476 0.65009 1.29559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.35059714D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44691 0.60876 -0.00577 -0.00902 -0.05693 RFO-DIIS coefs: 0.01605 Iteration 1 RMS(Cart)= 0.01239991 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00005267 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27808 -0.00002 0.00016 -0.00033 -0.00017 3.27791 R2 3.24725 -0.00000 -0.00025 0.00028 0.00003 3.24727 R3 2.56400 -0.00001 -0.00030 0.00035 0.00005 2.56405 R4 2.54462 -0.00006 0.00049 -0.00057 -0.00008 2.54454 R5 2.66012 -0.00031 0.00050 -0.00089 -0.00038 2.65974 R6 1.84701 0.00008 0.00027 -0.00022 0.00005 1.84705 R7 2.55571 0.00034 0.00012 0.00016 0.00028 2.55599 R8 2.53891 -0.00026 -0.00032 0.00009 -0.00023 2.53868 R9 2.73889 -0.00013 0.00070 -0.00094 -0.00024 2.73865 R10 2.48968 0.00007 -0.00003 0.00012 0.00009 2.48977 R11 2.56695 -0.00003 0.00020 -0.00027 -0.00008 2.56687 R12 2.49339 0.00047 0.00047 -0.00015 0.00033 2.49371 R13 2.45760 0.00026 0.00020 -0.00005 0.00015 2.45775 R14 2.61094 0.00017 0.00030 -0.00021 0.00009 2.61103 R15 2.18718 0.00003 0.00018 -0.00021 -0.00003 2.18715 R16 2.04279 0.00009 0.00005 0.00008 0.00013 2.04292 R17 2.04156 0.00003 -0.00010 0.00016 0.00007 2.04163 R18 2.93223 -0.00003 0.00047 -0.00064 -0.00017 2.93207 R19 2.05921 0.00005 -0.00017 0.00021 0.00004 2.05926 R20 2.05846 -0.00004 -0.00033 0.00035 0.00002 2.05848 R21 2.95292 0.00062 0.00142 -0.00099 0.00043 2.95335 R22 2.88225 0.00006 -0.00005 0.00017 0.00012 2.88236 R23 2.90110 -0.00001 -0.00000 -0.00004 -0.00004 2.90106 R24 2.84706 0.00062 0.00090 -0.00034 0.00057 2.84763 R25 2.06323 -0.00013 -0.00036 0.00036 -0.00000 2.06323 R26 2.06228 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R27 2.06341 -0.00004 -0.00014 0.00011 -0.00003 2.06338 R28 2.06199 0.00004 0.00007 -0.00002 0.00005 2.06204 R29 2.57689 -0.00017 -0.00017 0.00007 -0.00009 2.57680 R30 2.03952 0.00003 0.00005 -0.00003 0.00003 2.03955 R31 2.78464 -0.00003 0.00006 -0.00012 -0.00006 2.78458 R32 2.70997 -0.00009 -0.00034 0.00033 -0.00001 2.70996 R33 2.64374 0.00012 0.00032 -0.00028 0.00004 2.64378 R34 2.64217 0.00018 0.00042 -0.00035 0.00007 2.64224 R35 2.61480 -0.00014 -0.00008 -0.00003 -0.00011 2.61470 R36 2.04823 -0.00000 -0.00010 0.00013 0.00002 2.04825 R37 2.64197 0.00017 0.00032 -0.00024 0.00008 2.64205 R38 2.04772 0.00002 -0.00002 0.00005 0.00003 2.04775 R39 2.64064 0.00009 0.00023 -0.00019 0.00003 2.64068 R40 2.61648 -0.00014 -0.00012 0.00002 -0.00009 2.61639 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 2.63154 0.00002 0.00010 -0.00010 0.00000 2.63154 R44 2.63187 -0.00004 -0.00002 -0.00000 -0.00003 2.63184 R45 2.61446 0.00010 -0.00005 0.00015 0.00010 2.61456 R46 2.04332 -0.00002 0.00004 -0.00008 -0.00004 2.04328 R47 2.61322 0.00003 0.00007 -0.00008 -0.00001 2.61321 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 2.61205 -0.00005 0.00008 -0.00015 -0.00007 2.61198 R51 2.04718 0.00000 -0.00004 0.00006 0.00001 2.04719 A1 1.56184 0.00036 0.00047 0.00004 0.00050 1.56234 A2 1.86361 -0.00030 -0.00099 -0.00003 -0.00101 1.86259 A3 1.91048 -0.00030 0.00002 -0.00065 -0.00063 1.90985 A4 2.11172 0.00045 -0.00016 0.00121 0.00105 2.11277 A5 2.26057 -0.00015 0.00010 -0.00049 -0.00039 2.26019 A6 1.79002 0.00064 0.00017 0.00113 0.00130 1.79133 A7 1.78675 0.00048 -0.00003 0.00109 0.00106 1.78781 A8 1.96024 0.00020 0.00023 0.00008 0.00031 1.96055 A9 2.00810 -0.00072 -0.00016 -0.00136 -0.00151 2.00659 A10 2.12382 0.00036 0.00006 0.00070 0.00076 2.12458 A11 2.15125 0.00036 0.00009 0.00065 0.00074 2.15199 A12 1.92942 -0.00010 -0.00000 -0.00021 -0.00022 1.92920 A13 2.14617 -0.00009 -0.00031 0.00014 -0.00017 2.14600 A14 2.20754 0.00019 0.00030 0.00010 0.00040 2.20794 A15 1.96819 -0.00028 -0.00026 -0.00027 -0.00053 1.96765 A16 1.89794 0.00006 0.00001 -0.00061 -0.00060 1.89734 A17 1.85545 0.00018 0.00021 0.00087 0.00107 1.85652 A18 1.92782 -0.00002 0.00026 -0.00090 -0.00064 1.92718 A19 1.91514 0.00015 0.00024 0.00054 0.00078 1.91592 A20 1.89681 -0.00007 -0.00048 0.00047 -0.00001 1.89680 A21 1.91412 0.00031 0.00046 0.00031 0.00077 1.91489 A22 1.92423 0.00003 0.00114 -0.00054 0.00060 1.92483 A23 1.87020 -0.00019 -0.00107 0.00082 -0.00025 1.86995 A24 1.91143 -0.00008 0.00051 -0.00052 -0.00001 1.91142 A25 1.91543 -0.00038 -0.00111 -0.00004 -0.00115 1.91429 A26 1.92808 0.00031 0.00003 -0.00000 0.00003 1.92811 A27 1.94846 -0.00029 -0.00008 -0.00009 -0.00016 1.94830 A28 1.93132 0.00066 0.00260 -0.00089 0.00171 1.93302 A29 1.88266 -0.00011 -0.00047 -0.00023 -0.00070 1.88196 A30 1.90755 -0.00015 0.00064 -0.00071 -0.00006 1.90748 A31 1.90204 0.00013 -0.00115 0.00073 -0.00042 1.90162 A32 1.89058 -0.00024 -0.00168 0.00127 -0.00041 1.89018 A33 1.92416 -0.00009 0.00037 -0.00067 -0.00030 1.92385 A34 1.92583 -0.00001 -0.00033 0.00037 0.00004 1.92587 A35 1.93346 0.00007 -0.00007 0.00026 0.00019 1.93365 A36 1.89582 0.00004 -0.00000 0.00005 0.00005 1.89586 A37 1.89565 0.00001 0.00026 -0.00030 -0.00003 1.89561 A38 1.88797 -0.00002 -0.00023 0.00030 0.00007 1.88804 A39 1.98391 -0.00045 -0.00058 0.00004 -0.00054 1.98337 A40 2.14104 -0.00016 -0.00091 0.00110 0.00018 2.14123 A41 2.15787 0.00060 0.00142 -0.00113 0.00029 2.15816 A42 1.92881 -0.00019 -0.00021 -0.00016 -0.00036 1.92845 A43 2.10915 0.00010 0.00004 0.00013 0.00016 2.10931 A44 2.24504 0.00009 0.00017 -0.00001 0.00016 2.24521 A45 1.98988 0.00007 0.00008 0.00003 0.00011 1.98999 A46 2.08659 -0.00001 0.00009 -0.00011 -0.00002 2.08658 A47 2.20664 -0.00006 -0.00017 0.00009 -0.00008 2.20655 A48 2.11249 -0.00006 -0.00018 0.00009 -0.00010 2.11240 A49 2.09421 -0.00002 -0.00003 0.00003 0.00000 2.09421 A50 2.07649 0.00007 0.00021 -0.00012 0.00009 2.07658 A51 2.10771 -0.00004 -0.00013 0.00009 -0.00004 2.10767 A52 2.09782 0.00005 0.00030 -0.00024 0.00006 2.09788 A53 2.07752 -0.00001 -0.00016 0.00014 -0.00002 2.07750 A54 2.08959 -0.00005 -0.00029 0.00026 -0.00003 2.08956 A55 2.09934 -0.00001 -0.00029 0.00028 -0.00001 2.09933 A56 2.09422 0.00006 0.00058 -0.00055 0.00004 2.09426 A57 2.09341 -0.00014 -0.00029 0.00016 -0.00014 2.09327 A58 2.09444 0.00004 -0.00033 0.00042 0.00009 2.09453 A59 2.09533 0.00010 0.00062 -0.00057 0.00005 2.09538 A60 2.08975 -0.00005 -0.00047 0.00048 0.00000 2.08976 A61 2.09394 0.00006 0.00058 -0.00056 0.00002 2.09397 A62 2.09949 -0.00001 -0.00011 0.00008 -0.00003 2.09946 A63 2.10746 -0.00004 0.00007 -0.00014 -0.00007 2.10738 A64 2.08367 0.00007 0.00030 -0.00017 0.00013 2.08380 A65 2.09204 -0.00003 -0.00037 0.00031 -0.00006 2.09197 A66 2.10580 0.00009 -0.00002 0.00028 0.00027 2.10606 A67 2.13529 -0.00007 0.00019 -0.00045 -0.00026 2.13503 A68 2.04200 -0.00002 -0.00018 0.00016 -0.00001 2.04199 A69 2.09164 0.00000 0.00007 -0.00009 -0.00002 2.09162 A70 2.09100 -0.00004 0.00015 -0.00029 -0.00013 2.09086 A71 2.10055 0.00004 -0.00023 0.00038 0.00015 2.10070 A72 2.06781 0.00003 -0.00016 0.00022 0.00005 2.06787 A73 2.07459 0.00001 0.00014 -0.00017 -0.00003 2.07455 A74 2.14079 -0.00004 0.00002 -0.00004 -0.00002 2.14077 A75 2.06117 0.00002 -0.00003 0.00004 0.00001 2.06118 A76 2.09994 -0.00002 0.00019 -0.00023 -0.00003 2.09990 A77 2.12208 -0.00000 -0.00016 0.00018 0.00002 2.12210 A78 2.07944 -0.00001 -0.00002 0.00000 -0.00002 2.07942 A79 2.12234 0.00001 -0.00017 0.00022 0.00004 2.12238 A80 2.08140 0.00000 0.00020 -0.00022 -0.00002 2.08138 A81 2.07812 -0.00009 -0.00006 -0.00012 -0.00017 2.07795 A82 2.05373 0.00003 -0.00009 0.00020 0.00011 2.05384 A83 2.15133 0.00006 0.00014 -0.00008 0.00006 2.15139 A84 3.13628 0.00046 0.00448 0.00435 0.00882 3.14510 A85 3.14212 -0.00002 -0.00093 0.00193 0.00100 3.14312 D1 -0.00162 0.00011 0.00079 0.00290 0.00369 0.00206 D2 3.11195 0.00005 -0.00185 0.00289 0.00104 3.11299 D3 0.00847 -0.00009 -0.00023 -0.00306 -0.00329 0.00517 D4 -3.11430 -0.00003 -0.00039 -0.00090 -0.00129 -3.11558 D5 1.26800 0.00021 0.00210 -0.00037 0.00173 1.26974 D6 -0.83803 0.00009 0.00046 0.00042 0.00087 -0.83715 D7 -2.93705 -0.00018 0.00041 0.00023 0.00064 -2.93641 D8 0.00203 -0.00003 -0.00016 -0.00050 -0.00066 0.00137 D9 3.11537 -0.00001 -0.00123 0.00164 0.00041 3.11578 D10 -0.00244 0.00001 -0.00017 0.00066 0.00049 -0.00195 D11 -3.13320 -0.00002 0.00106 -0.00158 -0.00052 -3.13371 D12 -3.11263 -0.00001 0.00102 -0.00175 -0.00073 -3.11336 D13 0.03979 -0.00005 0.00225 -0.00399 -0.00174 0.03805 D14 -1.56269 -0.00012 -0.00079 -0.00017 -0.00096 -1.56365 D15 2.57608 0.00006 -0.00096 0.00160 0.00065 2.57673 D16 0.53664 0.00002 -0.00051 0.00090 0.00039 0.53703 D17 1.54437 -0.00010 -0.00210 0.00245 0.00036 1.54472 D18 -0.60005 0.00008 -0.00227 0.00423 0.00196 -0.59808 D19 -2.63949 0.00004 -0.00182 0.00353 0.00171 -2.63778 D20 -0.00104 0.00004 0.00044 0.00020 0.00064 -0.00040 D21 3.13421 -0.00001 -0.00016 0.00011 -0.00005 3.13416 D22 -0.00035 -0.00003 -0.00054 0.00017 -0.00037 -0.00072 D23 -3.13549 0.00002 0.00007 0.00027 0.00034 -3.13515 D24 0.00166 0.00001 0.00041 -0.00049 -0.00009 0.00157 D25 3.13195 0.00004 -0.00089 0.00184 0.00096 3.13291 D26 -0.00569 -0.00010 -0.00111 -0.00190 -0.00301 -0.00869 D27 -3.11895 -0.00002 0.00161 -0.00193 -0.00033 -3.11928 D28 0.01258 0.00002 0.00094 -0.00055 0.00039 0.01296 D29 -3.14105 0.00003 0.00055 0.00051 0.00106 -3.13998 D30 0.91705 -0.00001 0.00269 0.00556 0.00825 0.92530 D31 3.03082 0.00017 0.00471 0.00477 0.00947 3.04029 D32 -1.13300 0.00026 0.00437 0.00441 0.00877 -1.12423 D33 3.04469 -0.00015 0.00271 0.00393 0.00664 3.05133 D34 -1.12472 0.00003 0.00473 0.00313 0.00786 -1.11686 D35 0.99464 0.00012 0.00439 0.00277 0.00716 1.00180 D36 -1.14766 -0.00015 0.00244 0.00429 0.00672 -1.14093 D37 0.96611 0.00002 0.00445 0.00349 0.00794 0.97406 D38 3.08547 0.00011 0.00411 0.00313 0.00724 3.09272 D39 -1.06136 0.00015 0.00311 0.00118 0.00428 -1.05708 D40 1.06739 0.00022 0.00570 -0.00041 0.00529 1.07268 D41 3.13261 0.00023 0.00487 0.00048 0.00535 3.13796 D42 3.11418 -0.00020 0.00149 0.00146 0.00295 3.11713 D43 -1.04025 -0.00014 0.00409 -0.00013 0.00396 -1.03629 D44 1.02497 -0.00012 0.00325 0.00076 0.00402 1.02899 D45 1.00246 0.00012 0.00253 0.00184 0.00437 1.00683 D46 3.13121 0.00019 0.00512 0.00026 0.00538 3.13659 D47 -1.08675 0.00020 0.00429 0.00115 0.00543 -1.08132 D48 -0.01722 0.00013 0.00826 -0.00143 0.00684 -0.01039 D49 3.13978 0.00020 0.00880 -0.00113 0.00767 -3.13574 D50 2.06006 0.00018 0.00758 -0.00060 0.00698 2.06704 D51 -1.06613 0.00025 0.00812 -0.00030 0.00782 -1.05831 D52 -2.11379 0.00004 0.00751 -0.00127 0.00624 -2.10755 D53 1.04321 0.00011 0.00805 -0.00097 0.00708 1.05029 D54 1.00286 0.00025 0.00301 -0.00262 0.00039 1.00325 D55 3.09696 0.00024 0.00303 -0.00276 0.00028 3.09724 D56 -1.09593 0.00025 0.00249 -0.00198 0.00051 -1.09542 D57 -1.13952 -0.00028 -0.00068 -0.00094 -0.00162 -1.14115 D58 0.95457 -0.00029 -0.00066 -0.00107 -0.00173 0.95284 D59 3.04486 -0.00028 -0.00121 -0.00030 -0.00150 3.04336 D60 3.08060 0.00003 0.00164 -0.00249 -0.00085 3.07975 D61 -1.10849 0.00001 0.00166 -0.00262 -0.00096 -1.10945 D62 0.98181 0.00003 0.00112 -0.00185 -0.00073 0.98108 D63 2.39687 0.00004 0.00174 -0.00455 -0.00281 2.39407 D64 -0.77554 -0.00004 -0.00120 -0.00453 -0.00573 -0.78127 D65 -1.73372 0.00001 0.00382 -0.00573 -0.00191 -1.73564 D66 1.37704 -0.00007 0.00088 -0.00571 -0.00484 1.37221 D67 0.33648 -0.00006 0.00183 -0.00452 -0.00269 0.33379 D68 -2.83594 -0.00014 -0.00111 -0.00450 -0.00561 -2.84155 D69 -0.01354 0.00006 -0.00033 0.00271 0.00239 -0.01115 D70 3.14106 0.00006 0.00009 0.00157 0.00166 -3.14047 D71 3.10736 -0.00001 -0.00016 0.00034 0.00018 3.10754 D72 -0.02122 -0.00001 0.00026 -0.00081 -0.00055 -0.02177 D73 2.84185 -0.00001 -0.00009 -0.00047 -0.00056 2.84129 D74 -0.30134 -0.00001 -0.00010 -0.00047 -0.00057 -0.30191 D75 -0.31340 -0.00000 -0.00053 0.00073 0.00021 -0.31319 D76 2.82660 -0.00000 -0.00054 0.00073 0.00019 2.82679 D77 3.12982 -0.00000 0.00016 -0.00017 -0.00002 3.12980 D78 -0.02947 0.00000 0.00051 -0.00057 -0.00006 -0.02953 D79 -0.01019 0.00000 0.00017 -0.00017 -0.00000 -0.01020 D80 3.11370 0.00000 0.00052 -0.00057 -0.00005 3.11366 D81 -3.13295 -0.00000 -0.00018 0.00016 -0.00001 -3.13297 D82 0.00077 -0.00001 -0.00053 0.00042 -0.00011 0.00066 D83 0.00708 -0.00000 -0.00019 0.00016 -0.00003 0.00705 D84 3.14080 -0.00001 -0.00054 0.00042 -0.00012 3.14068 D85 0.00653 0.00000 0.00000 0.00002 0.00002 0.00655 D86 3.13897 0.00000 0.00013 -0.00010 0.00003 3.13899 D87 -3.11757 -0.00000 -0.00035 0.00041 0.00006 -3.11751 D88 0.01487 0.00000 -0.00023 0.00030 0.00007 0.01494 D89 3.13821 0.00001 -0.00007 0.00015 0.00007 3.13829 D90 0.00035 -0.00000 -0.00016 0.00015 -0.00001 0.00035 D91 0.00575 0.00000 -0.00019 0.00026 0.00006 0.00581 D92 -3.13211 -0.00000 -0.00028 0.00026 -0.00001 -3.13213 D93 -3.14128 -0.00001 0.00005 -0.00016 -0.00010 -3.14138 D94 0.00357 -0.00000 0.00029 -0.00031 -0.00002 0.00355 D95 -0.00342 -0.00000 0.00014 -0.00016 -0.00002 -0.00344 D96 3.14142 0.00001 0.00037 -0.00031 0.00006 3.14148 D97 -0.00036 0.00000 0.00004 0.00000 0.00004 -0.00032 D98 -3.13405 0.00001 0.00039 -0.00025 0.00014 -3.13391 D99 3.13797 -0.00000 -0.00020 0.00015 -0.00004 3.13793 D100 0.00429 0.00000 0.00015 -0.00010 0.00005 0.00434 D101 -3.12619 0.00000 0.00020 -0.00022 -0.00002 -3.12621 D102 0.01513 0.00004 0.00109 -0.00080 0.00029 0.01542 D103 0.00079 -0.00006 -0.00031 -0.00050 -0.00081 -0.00002 D104 -3.14108 -0.00003 0.00059 -0.00109 -0.00050 -3.14158 D105 -0.01284 0.00008 0.00129 -0.00107 0.00022 -0.01262 D106 3.12649 -0.00002 -0.00046 0.00039 -0.00008 3.12641 D107 -3.13955 0.00015 0.00181 -0.00078 0.00102 -3.13853 D108 -0.00022 0.00005 0.00005 0.00067 0.00072 0.00050 D109 3.14067 0.00002 0.00009 0.00015 0.00024 3.14091 D110 -0.00088 0.00004 0.00027 0.00018 0.00045 -0.00044 D111 -0.00065 -0.00001 -0.00081 0.00074 -0.00007 -0.00071 D112 3.14099 -0.00000 -0.00063 0.00077 0.00013 3.14112 D113 -3.14120 0.00002 0.00022 0.00005 0.00027 -3.14093 D114 0.00042 -0.00000 0.00002 0.00008 0.00009 0.00052 D115 0.00035 0.00001 0.00004 0.00002 0.00007 0.00042 D116 -3.14121 -0.00001 -0.00016 0.00005 -0.00011 -3.14132 D117 0.00023 -0.00003 -0.00030 0.00012 -0.00018 0.00005 D118 -3.14077 -0.00004 -0.00061 0.00033 -0.00027 -3.14104 D119 -3.14139 -0.00000 -0.00009 0.00009 -0.00000 -3.14139 D120 0.00079 -0.00002 -0.00040 0.00031 -0.00009 0.00070 D121 3.13907 -0.00010 -0.00147 0.00095 -0.00052 3.13854 D122 -0.00029 -0.00000 0.00026 -0.00048 -0.00023 -0.00052 D123 -0.00310 -0.00008 -0.00117 0.00074 -0.00043 -0.00354 D124 3.14073 0.00001 0.00055 -0.00069 -0.00014 3.14059 Item Value Threshold Converged? Maximum Force 0.000720 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.062609 0.000006 NO RMS Displacement 0.012403 0.000004 NO Predicted change in Energy=-1.676384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981012 7.916499 6.669792 2 9 0 -1.989822 10.820226 2.822289 3 9 0 2.367004 9.377239 -0.054557 4 8 0 1.082916 8.417700 4.469610 5 7 0 1.126942 11.194914 5.091386 6 7 0 2.140584 10.916378 5.942502 7 7 0 2.710114 12.612119 4.567019 8 7 0 -0.492545 7.383072 6.489588 9 7 0 3.775184 4.264080 11.989364 10 6 0 3.061755 11.789593 5.589202 11 6 0 1.487675 12.204794 4.282208 12 6 0 -0.102188 10.427516 5.116102 13 6 0 -0.056405 9.191451 4.179376 14 6 0 -1.352966 8.340776 4.373719 15 6 0 -1.374098 7.120595 3.442338 16 6 0 -1.479306 7.878724 5.802456 17 6 0 -2.195661 7.220971 8.030785 18 6 0 -0.875149 7.010350 7.763863 19 6 0 2.988459 4.731224 11.280569 20 6 0 0.121264 6.430107 8.681353 21 6 0 -0.115047 6.371175 10.059021 22 6 0 0.818529 5.812533 10.913893 23 6 0 2.015921 5.307518 10.398210 24 6 0 2.267193 5.367973 9.024931 25 6 0 1.324398 5.925796 8.178229 26 6 0 0.068720 9.649706 2.729952 27 6 0 1.177876 9.295280 1.966174 28 6 0 1.282616 9.735594 0.658731 29 6 0 0.320360 10.526814 0.058467 30 6 0 -0.791342 10.887733 0.809141 31 6 0 -0.893522 10.447113 2.115239 32 1 0 4.018777 11.840241 6.089446 33 1 0 0.836646 12.608929 3.520587 34 1 0 0.911146 7.973463 5.323130 35 1 0 -2.208742 8.978193 4.142625 36 1 0 -2.746292 6.991902 8.930332 37 1 0 -1.029552 6.779671 10.473297 38 1 0 0.628549 5.773083 11.980002 39 1 0 3.195824 4.976210 8.626630 40 1 0 1.513893 5.967226 7.112906 41 1 0 1.952661 8.677246 2.398446 42 1 0 0.440878 10.849959 -0.968241 43 1 0 -1.579499 11.505273 0.395559 44 1 0 -0.928708 11.082368 4.841323 45 1 0 -0.241368 10.103826 6.146846 46 1 0 -0.492489 6.500404 3.612875 47 1 0 -2.265572 6.517680 3.626735 48 1 0 -1.383957 7.431771 2.396513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921115 0.000000 3 F 8.715039 5.416676 0.000000 4 O 4.648389 4.234089 4.799758 0.000000 5 N 5.487682 3.873424 5.596644 2.846306 0.000000 6 N 5.979880 5.177376 6.195557 3.087307 1.352572 7 N 7.671989 5.323943 5.651649 4.500046 2.188576 8 N 2.551370 5.244517 7.414820 2.762760 4.371252 9 N 9.342601 12.659132 13.159916 9.002643 10.130733 10 C 7.258345 5.840711 6.176904 4.066811 2.084458 11 C 6.637710 4.017634 5.251268 3.813270 1.343412 12 C 4.123929 2.996492 5.825436 2.421112 1.449231 13 C 4.047345 2.869267 4.881968 1.407473 2.499187 14 C 2.846488 2.993359 5.875548 2.438982 3.848518 15 C 3.692167 3.801427 5.596120 2.962210 5.057137 16 C 1.734596 4.218348 7.165490 2.938019 4.277296 17 C 1.718382 6.334464 9.531010 4.986301 5.955835 18 C 2.540228 6.338518 8.788709 4.082494 5.353603 19 C 8.187785 11.549967 12.266080 7.975611 9.140597 20 C 3.984954 7.619611 9.489208 4.755427 6.050012 21 C 4.699856 8.699375 10.838886 6.071647 7.034798 22 C 6.072526 9.921587 11.636657 6.955975 7.935158 23 C 6.758493 10.189726 11.222576 6.759588 7.975844 24 C 6.291687 9.290964 9.925788 5.608413 7.122231 25 C 4.977433 7.976566 8.987672 4.474568 6.109925 26 C 5.275150 2.369860 3.620751 2.360686 3.013946 27 C 6.428174 3.618384 2.346080 2.654497 3.657616 28 C 7.590816 4.070166 1.346512 4.037266 4.669291 29 C 7.837246 3.614103 2.350117 4.948538 5.140740 30 C 6.926046 2.343858 3.605928 4.797179 4.702318 31 C 5.612983 1.356837 4.060009 3.683461 3.674089 32 H 8.045471 6.915056 6.822279 4.791339 3.126544 33 H 6.819891 3.417017 5.056429 4.304381 2.133336 34 H 4.118936 4.772199 5.745400 0.977419 3.236976 35 H 2.847836 2.276906 6.221979 3.355009 4.115919 36 H 2.453571 7.248207 10.609611 6.049279 6.885111 37 H 4.423485 8.705523 11.363083 6.571904 7.287647 38 H 6.769158 10.779297 12.682380 7.975365 8.780528 39 H 7.115323 9.733130 9.768265 5.795606 7.446509 40 H 4.919369 7.364580 7.983014 3.630094 5.618273 41 H 6.569951 4.507236 2.584356 2.261313 3.777881 42 H 8.868713 4.503033 2.591078 5.991520 6.108090 43 H 7.362713 2.554735 4.506220 5.763631 5.428806 44 H 4.192610 2.295905 6.143193 3.359354 2.073860 45 H 3.544506 3.824003 6.766751 2.722108 2.043707 46 H 4.188414 4.639816 5.468357 2.625246 5.181406 47 H 3.424726 4.385780 6.571890 3.941178 5.960777 48 H 4.587642 3.468427 4.884905 3.369755 5.265757 6 7 8 9 10 6 N 0.000000 7 N 2.256514 0.000000 8 N 4.440374 6.426214 0.000000 9 N 9.137260 11.221200 7.628181 0.000000 10 C 1.317529 1.358329 5.732466 9.904767 0.000000 11 C 2.200655 1.319617 5.660636 11.299906 2.087667 12 C 2.439661 3.603196 3.362660 10.013176 3.477012 13 C 3.303142 4.416431 2.966064 9.997799 4.296612 14 C 4.615159 5.898335 2.476777 10.045667 5.732495 15 C 5.745587 6.935599 3.183043 10.379134 6.788620 16 C 4.727637 6.440697 1.300584 8.885558 5.996800 17 C 6.067947 8.070240 2.302644 7.750132 7.380654 18 C 5.260138 7.379277 1.381696 6.857292 6.562737 19 C 8.214011 10.356530 6.488696 1.157389 9.067392 20 C 5.630772 7.864297 2.467537 5.383841 6.850692 21 C 6.533947 8.780262 3.729248 4.827005 7.709125 22 C 7.246502 9.491853 4.874421 3.506587 8.313221 23 C 7.164369 9.372400 5.087008 2.591436 8.138649 24 C 6.348401 8.517441 4.254966 3.504352 7.326169 25 C 5.529064 7.724504 2.876880 4.826220 6.641204 26 C 4.027102 4.373519 4.425778 11.334882 4.659687 27 C 4.400676 4.484816 5.187304 11.511878 4.785074 28 C 5.481660 5.058346 6.533334 12.827066 5.629724 29 C 6.171454 5.512392 7.204391 13.910570 6.300705 30 C 5.911717 5.418058 6.681273 13.774009 6.205537 31 C 4.906521 4.866689 5.355750 12.550899 5.432760 32 H 2.098267 2.150855 6.354407 9.605550 1.081064 33 H 3.229652 2.145906 6.155591 12.247110 3.146679 34 H 3.248983 5.032407 1.918211 8.148676 4.388481 35 H 5.090457 6.130308 3.316321 10.936250 6.146112 36 H 6.943356 8.966477 3.345089 7.702489 8.241019 37 H 6.905810 9.104211 4.064776 5.631354 8.105090 38 H 8.074103 10.298429 5.830400 3.489769 9.108304 39 H 6.603307 8.661608 4.895303 3.485795 7.460973 40 H 5.124129 7.215753 2.533562 5.638615 6.214299 41 H 4.196350 4.556278 4.938761 10.713698 4.593224 42 H 7.117006 6.236485 8.277065 14.912777 7.124042 43 H 6.704803 6.084979 7.437151 14.680730 6.971083 44 H 3.265073 3.956818 4.073305 10.941213 4.121078 45 H 2.525013 4.183137 2.753737 9.185334 3.750120 46 H 5.644559 6.965638 3.009083 9.663319 6.671883 47 H 6.642704 7.923621 3.476846 10.559499 7.747564 48 H 6.094170 6.950433 4.189302 11.343447 6.996301 11 12 13 14 15 11 C 0.000000 12 C 2.526215 0.000000 13 C 3.387476 1.551583 0.000000 14 C 4.796692 2.543632 1.562846 0.000000 15 C 5.894422 3.918542 2.562808 1.535174 0.000000 16 C 5.461594 2.977226 2.526319 1.506898 2.481125 17 C 7.242740 4.812477 4.826237 3.916405 4.662497 18 C 6.684841 4.391483 4.275055 3.673066 4.351629 19 C 10.348123 8.944299 8.921422 8.920841 9.283257 20 C 7.386919 5.360991 5.284354 4.937583 5.491827 21 C 8.364890 6.394256 6.521321 6.142835 6.776970 22 C 9.235150 7.467273 7.585270 7.340387 7.895744 23 C 9.233468 7.655157 7.619277 7.539532 7.947555 24 C 8.357223 6.818495 6.595263 6.601279 6.891736 25 C 7.391309 5.628255 5.344338 5.241632 5.580151 26 C 3.309291 2.515534 1.525281 2.537018 2.997602 27 C 3.731657 3.583654 2.536236 3.621121 3.663453 28 C 4.389599 4.718537 3.805786 4.763712 4.652399 29 C 4.692359 5.076227 4.348222 5.118612 5.091572 30 C 4.357839 4.385960 3.843954 4.416857 4.632997 31 C 3.668146 3.103510 2.556973 3.122256 3.613568 32 H 3.131371 4.463803 5.222218 6.636685 7.639721 33 H 1.080384 2.861056 3.593146 4.872307 5.917375 34 H 4.395460 2.663096 1.930757 2.482439 3.080114 35 H 4.908558 2.736013 2.163188 1.091814 2.153532 36 H 8.167360 5.774346 5.886008 4.952124 5.658405 37 H 8.608018 6.547237 6.810077 6.304482 7.047646 38 H 10.067822 8.325314 8.544248 8.268917 8.872321 39 H 8.604893 7.274436 6.937098 7.078068 7.235983 40 H 6.849876 5.147148 4.633257 4.621230 4.810803 41 H 4.025961 3.830339 2.733580 3.865499 3.818403 42 H 5.522552 6.123121 5.431013 6.168502 6.054379 43 H 5.000293 5.062365 4.689441 5.088332 5.343263 44 H 2.722381 1.089712 2.185098 2.813357 4.225065 45 H 3.298565 1.089302 2.176598 2.736416 4.182954 46 H 6.075287 4.223059 2.784389 2.169394 1.091309 47 H 6.845419 4.710123 3.512105 2.171293 1.091894 48 H 5.880805 4.244242 2.835043 2.176372 1.091182 16 17 18 19 20 16 C 0.000000 17 C 2.431307 0.000000 18 C 2.228496 1.363584 0.000000 19 C 7.738049 6.605682 5.699921 0.000000 20 C 3.598383 2.533149 1.473536 4.226456 0.000000 21 C 4.717229 3.027350 2.500810 3.716635 1.399029 22 C 5.972937 4.402425 3.771737 2.451995 2.419051 23 C 6.320495 5.196482 4.265877 1.434051 2.792405 24 C 5.542965 4.933457 3.763244 2.452260 2.418923 25 C 4.161608 3.753669 2.487159 3.717609 1.398211 26 C 3.869501 6.254998 5.761713 10.287341 6.766665 27 C 4.876916 7.243136 6.561175 10.529329 7.376943 28 C 6.126507 8.530470 7.909855 11.864951 8.754282 29 C 6.576062 8.989817 8.553823 12.909035 9.548655 30 C 5.870317 8.220060 7.962994 12.721647 9.092580 31 C 4.531593 6.862743 6.612006 11.477998 7.764019 32 H 6.782690 7.982837 7.076865 8.862698 7.153890 33 H 5.739809 7.652899 7.230472 11.265250 8.082273 34 H 2.439874 4.189258 3.174210 7.093548 3.779355 35 H 2.120366 4.266824 4.331771 9.797851 5.702783 36 H 3.489314 1.079283 2.205032 6.597094 2.932658 37 H 4.819435 2.742339 2.723617 4.581729 2.158155 38 H 6.858488 5.066445 4.644111 2.672798 3.401485 39 H 6.185255 5.870442 4.631945 2.673277 3.401431 40 H 3.785544 4.021836 2.686889 4.590366 2.147953 41 H 4.899318 7.145106 6.289892 9.774255 6.919434 42 H 7.639220 10.055017 9.629339 13.927040 10.618471 43 H 6.511255 8.776764 8.659812 13.610196 9.864294 44 H 3.389730 5.166065 5.012528 9.856222 6.123056 45 H 2.569470 3.959715 3.547678 8.102577 4.477884 46 H 2.769086 4.789356 4.199663 8.604680 5.105987 47 H 2.684104 4.460399 4.392246 9.453964 5.590512 48 H 3.436467 5.696342 5.407858 10.263402 6.539743 21 22 23 24 25 21 C 0.000000 22 C 1.383637 0.000000 23 C 2.405711 1.398112 0.000000 24 C 2.784031 2.421661 1.397387 0.000000 25 C 2.409926 2.784347 2.405990 1.384534 0.000000 26 C 8.031051 9.069895 9.024874 7.924220 6.717734 27 C 8.701506 9.608347 9.365031 8.150853 7.068559 28 C 10.081578 10.989729 10.723947 9.488878 8.429660 29 C 10.838357 11.845374 11.705822 10.526218 9.386586 30 C 10.315858 11.421705 11.444202 10.359613 9.132394 31 C 8.962308 10.090925 10.172900 9.139564 7.881708 32 H 7.921913 8.357639 8.077954 7.319519 6.826665 33 H 9.086606 10.042525 10.099653 9.207373 8.160625 34 H 5.103828 5.994567 5.838170 4.725545 3.537698 35 H 6.795869 8.064481 8.393687 7.543514 6.171411 36 H 2.929623 4.246572 5.260275 5.270781 4.274665 37 H 1.083887 2.131873 3.383457 3.867711 3.396692 38 H 2.144952 1.083622 2.154905 3.403192 3.867946 39 H 3.867757 3.403313 2.154166 1.083732 2.145929 40 H 3.390607 3.867165 3.388284 2.140655 1.082838 41 H 8.263037 9.055698 8.680742 7.413536 6.432036 42 H 11.915077 12.911367 12.743454 11.543443 10.425253 43 H 11.040203 12.198081 12.304155 11.266302 10.006655 44 H 7.076846 8.228007 8.538075 7.769857 6.542298 45 H 5.408674 6.501025 6.795147 6.083138 4.902457 46 H 6.458479 7.449617 7.331839 6.179692 4.947091 47 H 6.783843 7.944280 8.102379 7.142010 5.827033 48 H 7.838942 8.945314 8.949792 7.843856 6.559831 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402265 1.383565 0.000000 29 C 2.823026 2.427211 1.382853 0.000000 30 C 2.441707 2.784323 2.377256 1.389121 0.000000 31 C 1.392710 2.374791 2.713531 2.389596 1.382200 32 H 5.629173 5.616842 6.434965 7.195560 7.205979 33 H 3.157819 3.675991 4.079849 4.072841 3.600667 34 H 3.200631 3.617665 4.999971 5.880927 5.636269 35 H 2.762862 4.038152 4.990065 5.047269 4.094811 36 H 7.309782 8.318903 9.601006 10.030451 9.216998 37 H 8.330827 9.141782 10.507583 11.150427 10.503753 38 H 10.045150 10.629412 12.012513 12.838066 12.367856 39 H 8.148076 8.190736 9.476261 10.606173 10.580960 40 H 5.904191 6.138217 7.477330 8.484072 8.322437 41 H 2.145881 1.081257 2.143752 3.400119 3.865449 42 H 3.905860 3.401615 2.144148 1.083087 2.163072 43 H 3.407220 3.867043 3.375311 2.163441 1.083327 44 H 2.739575 3.987213 4.919129 4.974387 4.039213 45 H 3.460858 4.488432 5.707672 6.128851 5.422921 46 H 3.318525 3.648709 4.726988 5.431990 5.215255 47 H 4.007832 4.725448 5.635038 5.957578 5.404585 48 H 2.672206 3.197006 3.929135 4.236797 3.848976 31 32 33 34 35 31 C 0.000000 32 H 6.470378 0.000000 33 H 3.105146 4.161234 0.000000 34 H 4.434674 5.019620 4.974159 0.000000 35 H 2.828043 7.124845 4.779495 3.483787 0.000000 36 H 7.862362 8.794497 8.582178 5.229935 5.211185 37 H 9.128295 8.385293 9.262997 5.631666 6.804513 38 H 11.021652 9.110582 10.878134 7.016800 8.930142 39 H 9.436723 7.364066 9.481339 5.011626 8.082791 40 H 7.130338 6.466391 7.581270 2.755284 5.634404 41 H 3.363538 5.281746 4.238257 3.183369 4.522168 42 H 3.383897 7.974520 4.837374 6.933739 6.053507 43 H 2.132503 7.992073 4.101416 6.554231 4.563177 44 H 2.799343 5.158468 2.681643 3.644515 2.560121 45 H 4.098415 4.600790 3.786144 2.558367 3.025642 46 H 4.240313 7.416115 6.252135 2.658018 3.060326 47 H 4.428045 8.595791 6.836544 3.884404 2.514656 48 H 3.067887 7.890620 5.744353 3.758459 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.317969 0.000000 38 H 4.709094 2.456151 0.000000 39 H 6.282037 4.951409 4.297791 0.000000 40 H 4.743646 4.292017 4.950772 2.470296 0.000000 41 H 8.221075 8.814624 10.099190 7.350741 5.455535 42 H 11.091636 12.232670 13.909238 11.582409 9.502494 43 H 9.724930 11.144261 13.112315 11.540490 9.239145 44 H 6.062633 7.088195 9.031849 8.284050 6.106642 45 H 4.868933 5.512660 7.316954 6.652523 4.596268 46 H 5.796252 6.887076 8.473166 6.408163 4.069406 47 H 5.346411 6.962169 8.871721 7.563196 5.171146 48 H 6.688813 8.110812 9.932003 8.112862 5.725975 41 42 43 44 45 41 H 0.000000 42 H 4.282611 0.000000 43 H 4.948277 2.524145 0.000000 44 H 4.478230 5.973342 4.513003 0.000000 45 H 4.571585 7.186559 6.068933 1.770415 0.000000 46 H 3.491738 6.385642 6.048258 4.763797 4.412337 47 H 4.895498 6.870758 5.982247 4.909053 4.827919 48 H 3.561493 5.131823 4.542629 4.417149 4.744511 46 47 48 46 H 0.000000 47 H 1.773222 0.000000 48 H 1.772483 1.768121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298715 0.0725178 0.0654858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6626931813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.008384 0.001800 -0.001752 Rot= 1.000000 -0.000035 -0.000076 0.000197 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2838 2415. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77863947 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 0.000103217 0.000123067 0.000110832 2 9 -0.000007366 0.000038839 -0.000004902 3 9 -0.000038582 0.000016063 0.000028649 4 8 -0.000018010 0.000022116 -0.000002254 5 7 0.000008403 -0.000155796 -0.000029968 6 7 -0.000003594 0.000071393 -0.000108252 7 7 -0.000041926 -0.000039636 0.000032503 8 7 0.000140583 0.000002191 0.000021251 9 7 -0.000015233 0.000040753 0.000165124 10 6 0.000157302 0.000007805 0.000078639 11 6 -0.000033491 0.000114266 -0.000024314 12 6 -0.000037073 0.000163904 0.000065933 13 6 0.000138983 -0.000100154 0.000098414 14 6 -0.000082244 -0.000053830 0.000001686 15 6 0.000009076 0.000000615 -0.000028467 16 6 -0.000186382 -0.000086101 -0.000038400 17 6 -0.000049691 -0.000129766 0.000022516 18 6 -0.000054231 0.000123869 -0.000027291 19 6 0.000038447 -0.000088077 -0.000358613 20 6 -0.000053783 0.000028044 0.000011624 21 6 -0.000034214 -0.000000049 0.000132218 22 6 -0.000123679 0.000060004 0.000032473 23 6 -0.000026466 0.000046522 0.000131787 24 6 0.000062012 -0.000011415 -0.000089665 25 6 0.000126698 -0.000058750 -0.000027247 26 6 0.000047692 0.000048289 0.000008445 27 6 -0.000020788 0.000008141 0.000012448 28 6 0.000092828 -0.000041671 -0.000097481 29 6 -0.000059851 0.000035913 0.000062276 30 6 -0.000015105 0.000014683 -0.000003127 31 6 0.000017513 -0.000049612 -0.000092609 32 1 0.000009751 -0.000005724 0.000012502 33 1 -0.000003617 -0.000037232 0.000006803 34 1 -0.000043637 0.000011977 -0.000061644 35 1 0.000018739 -0.000087367 0.000012410 36 1 -0.000017016 -0.000022440 0.000003890 37 1 0.000010771 -0.000014107 0.000012433 38 1 -0.000034483 0.000012512 0.000007401 39 1 0.000016025 -0.000005755 -0.000034267 40 1 0.000020812 -0.000012854 0.000006403 41 1 -0.000009958 -0.000006087 0.000007873 42 1 0.000004588 -0.000000140 -0.000010108 43 1 0.000005474 0.000000249 -0.000002409 44 1 0.000005135 -0.000056512 0.000027237 45 1 -0.000048781 0.000027682 -0.000038882 46 1 -0.000001034 0.000006930 0.000008152 47 1 0.000029507 0.000032783 -0.000005572 48 1 -0.000003323 0.000004468 -0.000036450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358613 RMS 0.000067737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321482 RMS 0.000044201 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= -1.55D-05 DEPred=-1.68D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 3.4474D-01 1.0968D-01 Trust test= 9.25D-01 RLast= 3.66D-02 DXMaxT set to 2.05D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00302 0.00503 0.00736 0.00810 Eigenvalues --- 0.01080 0.01116 0.01282 0.01489 0.01596 Eigenvalues --- 0.01657 0.01794 0.01811 0.01994 0.02071 Eigenvalues --- 0.02126 0.02136 0.02177 0.02183 0.02210 Eigenvalues --- 0.02213 0.02214 0.02229 0.02238 0.02242 Eigenvalues --- 0.02245 0.02261 0.02263 0.02274 0.02283 Eigenvalues --- 0.02297 0.02302 0.02387 0.02458 0.02502 Eigenvalues --- 0.02559 0.02873 0.03534 0.04431 0.04745 Eigenvalues --- 0.05106 0.05399 0.05487 0.05582 0.05613 Eigenvalues --- 0.05880 0.06870 0.08029 0.09571 0.12717 Eigenvalues --- 0.15670 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 0.16358 0.17577 Eigenvalues --- 0.18500 0.18984 0.20788 0.21889 0.22017 Eigenvalues --- 0.22368 0.22869 0.23037 0.23549 0.23663 Eigenvalues --- 0.23790 0.24110 0.24556 0.24897 0.24993 Eigenvalues --- 0.24999 0.24999 0.25157 0.25189 0.25324 Eigenvalues --- 0.26427 0.27756 0.28971 0.29516 0.29967 Eigenvalues --- 0.30609 0.32044 0.33028 0.34565 0.34644 Eigenvalues --- 0.34703 0.34713 0.34933 0.35000 0.35311 Eigenvalues --- 0.35465 0.35531 0.35537 0.35577 0.35619 Eigenvalues --- 0.35649 0.35831 0.35919 0.36039 0.36133 Eigenvalues --- 0.38172 0.40036 0.40368 0.42174 0.42796 Eigenvalues --- 0.43398 0.43430 0.43935 0.46064 0.46734 Eigenvalues --- 0.46949 0.47085 0.47206 0.47299 0.47440 Eigenvalues --- 0.48209 0.48551 0.48625 0.50439 0.52215 Eigenvalues --- 0.52526 0.53316 0.54077 0.55954 0.60081 Eigenvalues --- 0.64019 0.65027 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.26024276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19947 -0.18995 0.17321 -0.07834 -0.04060 RFO-DIIS coefs: -0.03952 -0.02427 Iteration 1 RMS(Cart)= 0.00506176 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 0.00002 -0.00027 0.00005 -0.00022 3.27769 R2 3.24727 -0.00003 0.00005 0.00002 0.00007 3.24734 R3 2.56405 0.00001 0.00001 0.00015 0.00016 2.56421 R4 2.54454 -0.00005 0.00006 -0.00033 -0.00027 2.54427 R5 2.65974 -0.00008 0.00005 -0.00054 -0.00048 2.65925 R6 1.84705 -0.00005 0.00018 -0.00024 -0.00006 1.84699 R7 2.55599 0.00002 -0.00011 0.00014 0.00003 2.55602 R8 2.53868 0.00003 0.00000 0.00008 0.00009 2.53877 R9 2.73865 0.00005 -0.00005 -0.00024 -0.00029 2.73836 R10 2.48977 0.00002 0.00003 0.00005 0.00009 2.48985 R11 2.56687 0.00002 -0.00006 -0.00004 -0.00010 2.56677 R12 2.49371 0.00005 -0.00007 0.00003 -0.00004 2.49367 R13 2.45775 0.00007 0.00008 0.00003 0.00011 2.45786 R14 2.61103 0.00002 -0.00006 0.00001 -0.00005 2.61098 R15 2.18715 0.00007 -0.00004 -0.00002 -0.00005 2.18709 R16 2.04292 0.00001 -0.00003 0.00007 0.00004 2.04296 R17 2.04163 -0.00002 0.00002 0.00002 0.00004 2.04167 R18 2.93207 0.00008 -0.00017 0.00012 -0.00005 2.93202 R19 2.05926 -0.00004 0.00010 -0.00007 0.00003 2.05929 R20 2.05848 -0.00004 0.00006 -0.00001 0.00005 2.05853 R21 2.95335 0.00013 0.00005 0.00015 0.00020 2.95355 R22 2.88236 0.00011 -0.00013 0.00038 0.00024 2.88261 R23 2.90106 0.00000 0.00004 -0.00003 0.00001 2.90107 R24 2.84763 0.00009 0.00000 0.00020 0.00020 2.84783 R25 2.06323 -0.00007 0.00001 -0.00003 -0.00002 2.06321 R26 2.06227 -0.00000 0.00001 -0.00002 -0.00001 2.06227 R27 2.06338 -0.00004 0.00004 -0.00008 -0.00003 2.06335 R28 2.06204 0.00004 -0.00003 0.00010 0.00007 2.06210 R29 2.57680 -0.00001 0.00000 -0.00001 -0.00000 2.57679 R30 2.03955 0.00002 -0.00002 0.00003 0.00002 2.03957 R31 2.78458 -0.00001 -0.00000 -0.00006 -0.00007 2.78451 R32 2.70996 -0.00008 0.00009 -0.00008 0.00001 2.70997 R33 2.64378 0.00009 -0.00008 0.00010 0.00002 2.64380 R34 2.64224 0.00014 -0.00012 0.00018 0.00005 2.64229 R35 2.61470 -0.00008 0.00005 -0.00017 -0.00012 2.61457 R36 2.04825 -0.00001 0.00001 0.00002 0.00004 2.04829 R37 2.64205 0.00015 -0.00011 0.00022 0.00011 2.64216 R38 2.04775 0.00001 -0.00001 0.00005 0.00005 2.04780 R39 2.64068 0.00006 -0.00006 0.00006 0.00000 2.64068 R40 2.61639 -0.00009 0.00006 -0.00017 -0.00011 2.61628 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 2.63154 0.00001 -0.00006 0.00001 -0.00005 2.63149 R44 2.63184 0.00005 0.00003 0.00007 0.00010 2.63194 R45 2.61456 0.00005 -0.00003 0.00015 0.00013 2.61469 R46 2.04328 -0.00000 0.00001 -0.00003 -0.00002 2.04326 R47 2.61321 0.00003 -0.00006 0.00005 -0.00001 2.61321 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 2.61198 -0.00002 -0.00002 -0.00009 -0.00010 2.61188 R51 2.04719 -0.00000 0.00001 0.00001 0.00002 2.04721 A1 1.56234 0.00006 0.00002 0.00024 0.00026 1.56260 A2 1.86259 -0.00008 0.00029 -0.00064 -0.00034 1.86225 A3 1.90985 -0.00006 0.00019 -0.00053 -0.00034 1.90951 A4 2.11277 0.00006 0.00021 0.00054 0.00075 2.11352 A5 2.26019 -0.00000 -0.00038 0.00002 -0.00036 2.25983 A6 1.79133 0.00011 -0.00035 0.00096 0.00061 1.79193 A7 1.78781 0.00007 -0.00025 0.00078 0.00053 1.78835 A8 1.96055 -0.00004 0.00012 -0.00006 0.00006 1.96061 A9 2.00659 -0.00011 0.00038 -0.00107 -0.00070 2.00589 A10 2.12458 0.00005 -0.00021 0.00052 0.00030 2.12489 A11 2.15199 0.00006 -0.00016 0.00055 0.00039 2.15238 A12 1.92920 -0.00001 0.00004 -0.00014 -0.00010 1.92910 A13 2.14600 -0.00002 0.00015 -0.00015 -0.00001 2.14599 A14 2.20794 0.00004 -0.00018 0.00030 0.00012 2.20806 A15 1.96765 -0.00006 0.00028 -0.00041 -0.00013 1.96752 A16 1.89734 0.00004 -0.00037 0.00022 -0.00015 1.89719 A17 1.85652 0.00004 0.00006 0.00052 0.00058 1.85710 A18 1.92718 0.00001 -0.00008 -0.00030 -0.00038 1.92680 A19 1.91592 0.00000 -0.00004 0.00020 0.00016 1.91608 A20 1.89680 -0.00003 0.00015 -0.00020 -0.00004 1.89676 A21 1.91489 0.00001 0.00004 0.00024 0.00028 1.91517 A22 1.92483 -0.00004 0.00042 -0.00043 -0.00001 1.92482 A23 1.86995 -0.00000 -0.00027 0.00008 -0.00019 1.86976 A24 1.91142 0.00004 -0.00007 0.00028 0.00021 1.91163 A25 1.91429 -0.00003 -0.00015 -0.00010 -0.00025 1.91404 A26 1.92811 0.00002 0.00001 -0.00007 -0.00005 1.92806 A27 1.94830 -0.00009 0.00020 -0.00056 -0.00036 1.94795 A28 1.93302 -0.00000 0.00042 -0.00003 0.00039 1.93341 A29 1.88196 0.00005 -0.00026 0.00017 -0.00009 1.88187 A30 1.90748 0.00009 -0.00024 0.00023 -0.00002 1.90746 A31 1.90162 -0.00001 -0.00001 -0.00006 -0.00008 1.90154 A32 1.89018 -0.00004 -0.00011 0.00027 0.00016 1.89033 A33 1.92385 -0.00001 -0.00002 -0.00032 -0.00034 1.92351 A34 1.92587 -0.00001 0.00005 0.00006 0.00011 1.92598 A35 1.93365 0.00002 0.00004 0.00014 0.00019 1.93383 A36 1.89586 0.00001 -0.00005 0.00009 0.00004 1.89591 A37 1.89561 0.00000 -0.00005 -0.00006 -0.00011 1.89550 A38 1.88804 -0.00000 0.00003 0.00009 0.00012 1.88816 A39 1.98337 -0.00004 -0.00004 -0.00015 -0.00019 1.98318 A40 2.14123 0.00009 0.00024 0.00053 0.00076 2.14199 A41 2.15816 -0.00005 -0.00021 -0.00032 -0.00053 2.15763 A42 1.92845 -0.00006 0.00005 -0.00034 -0.00029 1.92816 A43 2.10931 0.00003 -0.00008 0.00022 0.00015 2.10946 A44 2.24521 0.00004 0.00003 0.00014 0.00017 2.24537 A45 1.98999 0.00008 -0.00016 0.00031 0.00015 1.99015 A46 2.08658 -0.00005 0.00007 -0.00021 -0.00014 2.08644 A47 2.20655 -0.00003 0.00009 -0.00011 -0.00002 2.20653 A48 2.11240 -0.00001 0.00001 -0.00002 -0.00001 2.11238 A49 2.09421 -0.00004 0.00006 -0.00015 -0.00009 2.09412 A50 2.07658 0.00005 -0.00007 0.00017 0.00010 2.07668 A51 2.10767 -0.00004 0.00005 -0.00013 -0.00008 2.10759 A52 2.09788 0.00004 -0.00007 0.00011 0.00004 2.09792 A53 2.07750 0.00000 0.00002 0.00002 0.00004 2.07754 A54 2.08956 -0.00003 0.00005 -0.00002 0.00004 2.08960 A55 2.09933 -0.00002 0.00005 -0.00005 0.00001 2.09933 A56 2.09426 0.00005 -0.00011 0.00007 -0.00004 2.09422 A57 2.09327 0.00003 0.00003 0.00012 0.00015 2.09342 A58 2.09453 -0.00011 0.00010 -0.00024 -0.00013 2.09439 A59 2.09538 0.00008 -0.00014 0.00012 -0.00002 2.09536 A60 2.08976 -0.00006 0.00011 -0.00008 0.00003 2.08979 A61 2.09397 0.00006 -0.00011 0.00007 -0.00004 2.09392 A62 2.09946 0.00000 0.00001 0.00001 0.00002 2.09947 A63 2.10738 -0.00000 -0.00001 -0.00006 -0.00006 2.10732 A64 2.08380 0.00003 -0.00002 0.00009 0.00007 2.08387 A65 2.09197 -0.00002 0.00003 -0.00003 -0.00000 2.09197 A66 2.10606 -0.00002 -0.00015 0.00010 -0.00005 2.10601 A67 2.13503 0.00007 0.00007 0.00000 0.00007 2.13510 A68 2.04199 -0.00004 0.00007 -0.00009 -0.00002 2.04197 A69 2.09162 0.00002 -0.00005 0.00008 0.00003 2.09165 A70 2.09086 -0.00002 0.00001 -0.00023 -0.00023 2.09064 A71 2.10070 0.00000 0.00005 0.00015 0.00020 2.10090 A72 2.06787 0.00001 -0.00004 0.00015 0.00011 2.06798 A73 2.07455 0.00002 -0.00004 0.00001 -0.00003 2.07452 A74 2.14077 -0.00003 0.00007 -0.00015 -0.00008 2.14068 A75 2.06118 0.00002 -0.00005 0.00012 0.00007 2.06125 A76 2.09990 -0.00002 0.00006 -0.00019 -0.00013 2.09977 A77 2.12210 -0.00001 -0.00001 0.00007 0.00006 2.12216 A78 2.07942 -0.00001 0.00003 -0.00006 -0.00003 2.07939 A79 2.12238 -0.00000 -0.00001 0.00009 0.00008 2.12246 A80 2.08138 0.00001 -0.00003 -0.00003 -0.00005 2.08133 A81 2.07795 0.00002 0.00004 -0.00001 0.00003 2.07798 A82 2.05384 -0.00005 0.00003 -0.00010 -0.00006 2.05378 A83 2.15139 0.00004 -0.00007 0.00011 0.00003 2.15143 A84 3.14510 -0.00032 0.00251 -0.01414 -0.01163 3.13347 A85 3.14312 -0.00009 -0.00046 -0.00293 -0.00340 3.13973 D1 0.00206 -0.00008 0.00003 -0.00203 -0.00200 0.00006 D2 3.11299 -0.00004 -0.00044 0.00014 -0.00030 3.11269 D3 0.00517 0.00008 0.00003 0.00208 0.00210 0.00727 D4 -3.11558 0.00003 0.00000 0.00105 0.00106 -3.11453 D5 1.26974 0.00004 0.00218 -0.00050 0.00168 1.27142 D6 -0.83715 0.00001 0.00197 -0.00073 0.00124 -0.83592 D7 -2.93641 0.00002 0.00187 -0.00045 0.00142 -2.93499 D8 0.00137 0.00000 -0.00008 -0.00028 -0.00036 0.00101 D9 3.11578 0.00001 0.00071 0.00083 0.00155 3.11733 D10 -0.00195 -0.00000 0.00006 0.00026 0.00031 -0.00163 D11 -3.13371 -0.00000 -0.00010 -0.00061 -0.00070 -3.13442 D12 -3.11336 -0.00002 -0.00084 -0.00099 -0.00183 -3.11519 D13 0.03805 -0.00002 -0.00100 -0.00185 -0.00284 0.03521 D14 -1.56365 0.00002 0.00074 0.00049 0.00124 -1.56241 D15 2.57673 0.00001 0.00092 0.00100 0.00192 2.57865 D16 0.53703 0.00001 0.00090 0.00084 0.00174 0.53877 D17 1.54472 0.00003 0.00173 0.00185 0.00358 1.54830 D18 -0.59808 0.00003 0.00191 0.00235 0.00426 -0.59382 D19 -2.63778 0.00003 0.00189 0.00219 0.00408 -2.63370 D20 -0.00040 0.00000 0.00008 0.00022 0.00031 -0.00009 D21 3.13416 -0.00000 0.00008 -0.00006 0.00003 3.13418 D22 -0.00072 -0.00000 -0.00005 -0.00008 -0.00013 -0.00085 D23 -3.13515 0.00000 -0.00005 0.00021 0.00016 -3.13499 D24 0.00157 0.00000 -0.00001 -0.00011 -0.00011 0.00146 D25 3.13291 0.00001 0.00016 0.00079 0.00095 3.13385 D26 -0.00869 0.00005 -0.00008 0.00140 0.00132 -0.00738 D27 -3.11928 0.00001 0.00039 -0.00082 -0.00043 -3.11971 D28 0.01296 0.00001 0.00010 0.00026 0.00036 0.01333 D29 -3.13998 -0.00001 0.00008 -0.00046 -0.00038 -3.14037 D30 0.92530 0.00000 0.00044 0.00226 0.00271 0.92801 D31 3.04029 -0.00001 0.00095 0.00206 0.00301 3.04330 D32 -1.12423 0.00001 0.00084 0.00209 0.00293 -1.12130 D33 3.05133 0.00002 0.00010 0.00204 0.00215 3.05348 D34 -1.11686 0.00000 0.00061 0.00184 0.00245 -1.11442 D35 1.00180 0.00003 0.00049 0.00187 0.00236 1.00416 D36 -1.14093 -0.00001 0.00022 0.00173 0.00195 -1.13898 D37 0.97406 -0.00002 0.00073 0.00153 0.00226 0.97631 D38 3.09272 0.00000 0.00061 0.00156 0.00217 3.09489 D39 -1.05708 -0.00001 0.00168 -0.00013 0.00156 -1.05552 D40 1.07268 0.00004 0.00180 -0.00024 0.00156 1.07424 D41 3.13796 0.00002 0.00174 0.00017 0.00192 3.13988 D42 3.11713 -0.00003 0.00141 -0.00033 0.00108 3.11821 D43 -1.03629 0.00002 0.00152 -0.00044 0.00108 -1.03521 D44 1.02899 0.00001 0.00147 -0.00003 0.00144 1.03043 D45 1.00683 -0.00003 0.00162 -0.00034 0.00128 1.00811 D46 3.13659 0.00002 0.00174 -0.00045 0.00128 3.13787 D47 -1.08132 0.00000 0.00168 -0.00004 0.00164 -1.07968 D48 -0.01039 -0.00000 0.00396 -0.00100 0.00296 -0.00742 D49 -3.13574 -0.00001 0.00480 -0.00185 0.00295 -3.13278 D50 2.06704 -0.00000 0.00378 -0.00073 0.00305 2.07009 D51 -1.05831 -0.00001 0.00461 -0.00158 0.00304 -1.05527 D52 -2.10755 0.00004 0.00361 -0.00048 0.00312 -2.10443 D53 1.05029 0.00003 0.00445 -0.00134 0.00311 1.05340 D54 1.00325 0.00000 -0.00009 -0.00023 -0.00033 1.00293 D55 3.09724 -0.00000 -0.00014 -0.00029 -0.00042 3.09682 D56 -1.09542 -0.00000 -0.00005 -0.00004 -0.00008 -1.09550 D57 -1.14115 0.00000 -0.00058 0.00002 -0.00056 -1.14171 D58 0.95284 0.00000 -0.00062 -0.00004 -0.00066 0.95218 D59 3.04336 0.00000 -0.00053 0.00021 -0.00032 3.04304 D60 3.07975 0.00001 -0.00030 -0.00040 -0.00070 3.07906 D61 -1.10945 0.00000 -0.00034 -0.00046 -0.00079 -1.11024 D62 0.98108 0.00000 -0.00025 -0.00021 -0.00045 0.98062 D63 2.39407 0.00000 -0.00111 -0.00392 -0.00503 2.38904 D64 -0.78127 0.00005 -0.00163 -0.00152 -0.00315 -0.78442 D65 -1.73564 -0.00005 -0.00075 -0.00448 -0.00523 -1.74087 D66 1.37221 -0.00001 -0.00127 -0.00208 -0.00335 1.36885 D67 0.33379 -0.00004 -0.00097 -0.00427 -0.00525 0.32855 D68 -2.84155 0.00001 -0.00149 -0.00187 -0.00336 -2.84491 D69 -0.01115 -0.00007 -0.00008 -0.00178 -0.00185 -0.01300 D70 -3.14047 -0.00005 -0.00005 -0.00099 -0.00104 -3.14151 D71 3.10754 -0.00002 -0.00005 -0.00065 -0.00070 3.10684 D72 -0.02177 0.00001 -0.00003 0.00013 0.00011 -0.02167 D73 2.84129 0.00002 0.00004 0.00082 0.00086 2.84215 D74 -0.30191 0.00002 0.00005 0.00076 0.00081 -0.30109 D75 -0.31319 -0.00001 0.00001 -0.00000 0.00001 -0.31318 D76 2.82679 -0.00001 0.00002 -0.00006 -0.00003 2.82676 D77 3.12980 -0.00000 0.00006 -0.00016 -0.00010 3.12971 D78 -0.02953 0.00000 -0.00001 -0.00014 -0.00015 -0.02968 D79 -0.01020 -0.00000 0.00005 -0.00010 -0.00005 -0.01025 D80 3.11366 0.00000 -0.00002 -0.00009 -0.00011 3.11355 D81 -3.13297 0.00000 -0.00005 0.00012 0.00007 -3.13289 D82 0.00066 -0.00000 -0.00001 0.00015 0.00014 0.00080 D83 0.00705 -0.00000 -0.00003 0.00006 0.00003 0.00708 D84 3.14068 -0.00000 -0.00000 0.00010 0.00010 3.14078 D85 0.00655 -0.00000 -0.00003 0.00002 -0.00002 0.00653 D86 3.13899 0.00000 -0.00005 0.00011 0.00007 3.13906 D87 -3.11751 -0.00000 0.00003 0.00000 0.00003 -3.11748 D88 0.01494 -0.00000 0.00002 0.00009 0.00011 0.01505 D89 3.13829 0.00001 -0.00001 0.00030 0.00029 3.13857 D90 0.00035 0.00000 0.00001 0.00010 0.00011 0.00046 D91 0.00581 0.00000 -0.00000 0.00021 0.00020 0.00601 D92 -3.13213 -0.00000 0.00002 0.00001 0.00003 -3.13210 D93 -3.14138 -0.00001 0.00003 -0.00034 -0.00031 3.14149 D94 0.00355 -0.00000 -0.00001 -0.00024 -0.00025 0.00330 D95 -0.00344 -0.00000 0.00001 -0.00014 -0.00014 -0.00358 D96 3.14148 0.00000 -0.00003 -0.00005 -0.00008 3.14141 D97 -0.00032 0.00000 0.00001 0.00006 0.00007 -0.00025 D98 -3.13391 0.00000 -0.00002 0.00002 -0.00000 -3.13391 D99 3.13793 -0.00000 0.00004 -0.00003 0.00001 3.13794 D100 0.00434 -0.00000 0.00001 -0.00007 -0.00006 0.00428 D101 -3.12621 -0.00001 0.00020 -0.00045 -0.00025 -3.12646 D102 0.01542 -0.00000 0.00038 -0.00066 -0.00028 0.01514 D103 -0.00002 0.00000 -0.00060 0.00036 -0.00024 -0.00026 D104 -3.14158 0.00001 -0.00041 0.00015 -0.00026 3.14134 D105 -0.01262 0.00002 0.00036 0.00023 0.00059 -0.01203 D106 3.12641 -0.00000 -0.00018 0.00032 0.00013 3.12654 D107 -3.13853 0.00001 0.00117 -0.00059 0.00058 -3.13795 D108 0.00050 -0.00001 0.00063 -0.00051 0.00012 0.00062 D109 3.14091 -0.00000 0.00022 -0.00014 0.00008 3.14100 D110 -0.00044 0.00000 0.00018 0.00009 0.00027 -0.00017 D111 -0.00071 -0.00001 0.00004 0.00007 0.00011 -0.00061 D112 3.14112 0.00000 -0.00000 0.00029 0.00029 3.14141 D113 -3.14093 -0.00000 0.00021 -0.00018 0.00003 -3.14090 D114 0.00052 0.00000 -0.00007 0.00013 0.00006 0.00058 D115 0.00042 -0.00001 0.00025 -0.00041 -0.00016 0.00026 D116 -3.14132 -0.00000 -0.00002 -0.00010 -0.00012 -3.14144 D117 0.00005 0.00000 -0.00023 0.00026 0.00003 0.00008 D118 -3.14104 0.00000 -0.00040 0.00037 -0.00003 -3.14108 D119 -3.14139 -0.00000 0.00004 -0.00005 -0.00001 -3.14140 D120 0.00070 -0.00000 -0.00013 0.00006 -0.00007 0.00063 D121 3.13854 -0.00001 -0.00075 0.00028 -0.00047 3.13808 D122 -0.00052 0.00001 -0.00021 0.00020 -0.00001 -0.00054 D123 -0.00354 -0.00001 -0.00058 0.00018 -0.00041 -0.00394 D124 3.14059 0.00001 -0.00004 0.00009 0.00005 3.14063 Item Value Threshold Converged? Maximum Force 0.000321 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.022478 0.000006 NO RMS Displacement 0.005061 0.000004 NO Predicted change in Energy=-3.602092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978611 7.922301 6.672575 2 9 0 -1.985727 10.825422 2.825075 3 9 0 2.364646 9.372510 -0.056487 4 8 0 1.084906 8.418520 4.469823 5 7 0 1.125773 11.197843 5.088301 6 7 0 2.143278 10.921877 5.935662 7 7 0 2.702111 12.621748 4.561727 8 7 0 -0.492110 7.381418 6.490441 9 7 0 3.765607 4.259750 11.998570 10 6 0 3.060479 11.798864 5.581211 11 6 0 1.480248 12.210665 4.279958 12 6 0 -0.101355 10.427653 5.116365 13 6 0 -0.054803 9.191384 4.179988 14 6 0 -1.350806 8.339671 4.374352 15 6 0 -1.369688 7.118622 3.444053 16 6 0 -1.478224 7.878726 5.803462 17 6 0 -2.194642 7.223788 8.032881 18 6 0 -0.874700 7.010550 7.765233 19 6 0 2.986157 4.723377 11.279549 20 6 0 0.121036 6.428424 8.682210 21 6 0 -0.114667 6.370063 10.060014 22 6 0 0.818228 5.809547 10.914299 23 6 0 2.014324 5.302003 10.397930 24 6 0 2.264965 5.362001 9.024515 25 6 0 1.322871 5.921680 8.178348 26 6 0 0.069917 9.649727 2.730422 27 6 0 1.177545 9.293003 1.965549 28 6 0 1.281925 9.733103 0.657933 29 6 0 0.320827 10.526575 0.058799 30 6 0 -0.789323 10.889925 0.810618 31 6 0 -0.891158 10.449405 2.116719 32 1 0 4.018888 11.852136 6.078569 33 1 0 0.825618 12.613353 3.520633 34 1 0 0.912819 7.973229 5.322692 35 1 0 -2.206920 8.976014 4.141608 36 1 0 -2.745351 6.996015 8.932720 37 1 0 -1.028087 6.780512 10.474801 38 1 0 0.628783 5.770456 11.980542 39 1 0 3.192618 4.968341 8.625721 40 1 0 1.511897 5.962752 7.112919 41 1 0 1.951354 8.673376 2.397258 42 1 0 0.441106 10.849511 -0.968001 43 1 0 -1.576519 11.509330 0.397969 44 1 0 -0.929906 11.080420 4.842669 45 1 0 -0.238035 10.104193 6.147544 46 1 0 -0.487229 6.500029 3.615965 47 1 0 -2.260357 6.514538 3.628409 48 1 0 -1.379066 7.428658 2.397848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921096 0.000000 3 F 8.713999 5.416651 0.000000 4 O 4.648712 4.234048 4.799512 0.000000 5 N 5.484985 3.865530 5.597812 2.847599 0.000000 6 N 5.981158 5.170468 6.193173 3.087982 1.352589 7 N 7.668838 5.312116 5.656796 4.504545 2.188522 8 N 2.551160 5.246614 7.415374 2.765042 4.375915 9 N 9.341573 12.662499 13.169184 9.009081 10.141877 10 C 7.258749 5.831644 6.176975 4.069988 2.085013 11 C 6.632956 4.006066 5.257571 3.817422 1.343458 12 C 4.120337 2.993173 5.826911 2.421126 1.449077 13 C 4.046259 2.869554 4.882035 1.407217 2.498933 14 C 2.847065 2.997055 5.873983 2.438857 3.848676 15 C 3.695658 3.808281 5.592767 2.960907 5.056770 16 C 1.734479 4.220351 7.165058 2.939321 4.278877 17 C 1.718418 6.335350 9.531107 4.987806 5.957249 18 C 2.540007 6.339778 8.789285 4.084380 5.357357 19 C 8.187538 11.551307 12.268106 7.977543 9.149387 20 C 3.984735 7.620897 9.490324 4.757492 6.055826 21 C 4.699613 8.700312 10.839985 6.073334 7.040176 22 C 6.072227 9.922535 11.638053 6.957667 7.941698 23 C 6.758227 10.191011 11.224375 6.761579 7.983897 24 C 6.291410 9.292492 9.927674 5.610710 7.130819 25 C 4.977207 7.978160 8.989218 4.477052 6.117608 26 C 5.274286 2.369998 3.620704 2.360422 3.011824 27 C 6.427173 3.618478 2.346095 2.654184 3.658234 28 C 7.589933 4.070285 1.346369 4.037010 4.668833 29 C 7.836490 3.614110 2.349969 4.948217 5.137551 30 C 6.925483 2.343839 3.605821 4.796911 4.696911 31 C 5.612445 1.356922 4.059901 3.683263 3.668579 32 H 8.047450 6.906140 6.820849 4.794375 3.127115 33 H 6.812699 3.403551 5.066306 4.308691 2.133389 34 H 4.119224 4.772281 5.744681 0.977386 3.240126 35 H 2.848089 2.280898 6.219360 3.354794 4.115774 36 H 2.453705 7.248773 10.609695 6.050771 6.886255 37 H 4.423251 8.706129 11.363851 6.573246 7.291523 38 H 6.768917 10.780116 12.683772 7.976916 8.786723 39 H 7.115106 9.734893 9.770515 5.798074 7.455996 40 H 4.919187 7.366447 7.984611 3.633053 5.626219 41 H 6.568638 4.507209 2.584659 2.260798 3.781035 42 H 8.868000 4.503058 2.590829 5.991170 6.104825 43 H 7.362291 2.554609 4.506142 5.763358 5.422050 44 H 4.185625 2.291389 6.145955 3.359196 2.073630 45 H 3.542184 3.822747 6.767519 2.721473 2.044025 46 H 4.191982 4.645431 5.465459 2.623222 5.180638 47 H 3.429961 4.393687 6.567885 3.940039 5.960747 48 H 4.590808 3.476861 4.880338 3.368095 5.264931 6 7 8 9 10 6 N 0.000000 7 N 2.256004 0.000000 8 N 4.448359 6.433043 0.000000 9 N 9.152853 11.241026 7.629708 0.000000 10 C 1.317574 1.358276 5.741204 9.925620 0.000000 11 C 2.200441 1.319595 5.665515 11.314455 2.088055 12 C 2.440058 3.602929 3.364568 10.018042 3.477571 13 C 3.302811 4.417431 2.967390 10.002338 4.297367 14 C 4.616719 5.898934 2.476578 10.047494 5.734279 15 C 5.745764 6.936364 3.181145 10.379025 6.789588 16 C 4.732180 6.443087 1.300644 8.886738 6.001392 17 C 6.073857 8.072489 2.302734 7.748340 7.386360 18 C 5.268206 7.385226 1.381671 6.857148 6.571419 19 C 8.227330 10.372756 6.488380 1.157361 9.085103 20 C 5.641286 7.873855 2.467387 5.383706 6.862809 21 C 6.544280 8.789139 3.729230 4.823686 7.720953 22 C 7.257996 9.503172 4.874247 3.502079 8.327151 23 C 7.177148 9.386852 5.086714 2.591395 8.155025 24 C 6.361449 8.532965 4.254531 3.508830 7.343187 25 C 5.541180 7.737775 2.876461 4.829395 6.656253 26 C 4.023774 4.372074 4.427058 11.340570 4.657172 27 C 4.398599 4.488317 5.188117 11.519254 4.785165 28 C 5.478096 5.059724 6.534200 12.834964 5.627547 29 C 6.165640 5.507869 7.205477 13.917533 6.294557 30 C 5.904849 5.409264 6.682689 13.779581 6.197234 31 C 4.900547 4.858881 5.357352 12.555806 5.425789 32 H 2.098504 2.151050 6.364437 9.630933 1.081088 33 H 3.229503 2.145966 6.158678 12.259757 3.147059 34 H 3.253350 5.038786 1.920339 8.154487 4.394856 35 H 5.092076 6.129149 3.316673 10.938284 6.147068 36 H 6.949348 8.968238 3.345199 7.699295 8.246674 37 H 6.914640 9.110371 4.064909 5.626332 8.114645 38 H 8.085258 10.309107 5.830335 3.481698 9.121748 39 H 6.616806 8.679360 4.894853 3.493784 7.479475 40 H 5.135902 7.229621 2.533010 5.643493 6.229321 41 H 4.196772 4.564888 4.939010 10.721791 4.597433 42 H 7.110780 6.231441 8.278098 14.920094 7.117202 43 H 6.696868 6.072975 7.438670 14.685662 6.960717 44 H 3.265614 3.955524 4.073012 10.944236 4.121260 45 H 2.526688 4.182984 2.756018 9.188099 3.751379 46 H 5.643873 6.967195 3.006573 9.662998 6.672787 47 H 6.643798 7.924341 3.474105 10.557268 7.749119 48 H 6.093079 6.950292 4.187868 11.343875 6.995860 11 12 13 14 15 11 C 0.000000 12 C 2.525901 0.000000 13 C 3.388574 1.551558 0.000000 14 C 4.796704 2.543890 1.562951 0.000000 15 C 5.894894 3.918544 2.562590 1.535179 0.000000 16 C 5.462538 2.977398 2.526829 1.507004 2.481200 17 C 7.242803 4.811722 4.826503 3.916898 4.663577 18 C 6.688357 4.392170 4.275775 3.673052 4.350781 19 C 10.359610 8.947420 8.922683 8.920121 9.279309 20 C 7.393348 5.362699 5.285344 4.937289 5.489710 21 C 8.370510 6.395614 6.522127 6.142813 6.775423 22 C 9.242677 7.469175 7.586168 7.340105 7.893366 23 C 9.243616 7.657893 7.620457 7.538900 7.944058 24 C 8.368441 6.821579 6.596585 6.600328 6.887523 25 C 7.400915 5.630982 5.345637 5.240765 5.576388 26 C 3.308851 2.515398 1.525410 2.537165 2.998037 27 C 3.736425 3.584782 2.536287 3.619908 3.660916 28 C 4.392802 4.719479 3.805939 4.762845 4.650702 29 C 4.690267 5.076121 4.348337 5.118682 5.092340 30 C 4.351049 4.384798 3.844114 4.418060 4.636219 31 C 3.661312 3.101957 2.557184 3.123965 3.617309 32 H 3.131811 4.464459 5.222947 6.638929 7.640915 33 H 1.080404 2.860582 3.594408 4.871346 5.917542 34 H 4.400583 2.663704 1.930276 2.481456 3.077252 35 H 4.906864 2.736935 2.163207 1.091803 2.153473 36 H 8.166789 5.773336 5.886183 4.952664 5.659765 37 H 8.611294 6.547771 6.810598 6.304808 7.047158 38 H 10.074734 8.327034 8.545096 8.268842 8.870348 39 H 8.617954 7.278044 6.938614 7.076913 7.231046 40 H 6.860254 5.150160 4.634727 4.620017 4.806261 41 H 4.034714 3.832055 2.733336 3.863226 3.813445 42 H 5.520292 6.123050 5.431123 6.168547 6.055140 43 H 4.990545 5.060573 4.689581 5.090119 5.347871 44 H 2.720835 1.089729 2.184813 2.812148 4.224379 45 H 3.298120 1.089329 2.176711 2.737883 4.183675 46 H 6.076448 4.222124 2.783614 2.169147 1.091304 47 H 6.845620 4.710390 3.512010 2.171365 1.091877 48 H 5.880952 4.244626 2.834942 2.176537 1.091217 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.228568 1.363581 0.000000 19 C 7.737858 6.605572 5.699806 0.000000 20 C 3.598360 2.533100 1.473501 4.226378 0.000000 21 C 4.717371 3.027278 2.500778 3.716712 1.399038 22 C 5.972926 4.402276 3.771608 2.452160 2.418948 23 C 6.320327 5.196356 4.265757 1.434056 2.792322 24 C 5.542612 4.933323 3.763110 2.452170 2.418855 25 C 4.161280 3.753605 2.487091 3.717512 1.398240 26 C 3.869982 6.255356 5.762541 10.288875 6.767805 27 C 4.876768 7.243329 6.561832 10.531057 7.378046 28 C 6.126468 8.530711 7.910565 11.866780 8.755431 29 C 6.576386 8.990104 8.554580 12.910705 9.549763 30 C 5.871149 8.220496 7.963888 12.723170 9.093717 31 C 4.532672 6.863283 6.612995 11.479478 7.765210 32 H 6.788366 7.990551 7.087524 8.884589 7.168601 33 H 5.738963 7.650476 7.231813 11.274769 8.086511 34 H 2.440729 4.190835 3.176158 7.095379 3.781494 35 H 2.120565 4.267605 4.332265 9.798120 5.703214 36 H 3.489562 1.079291 2.205124 6.597171 2.932761 37 H 4.819762 2.742320 2.723638 4.581875 2.158201 38 H 6.858614 5.066352 4.644041 2.673009 3.401429 39 H 6.184840 5.870355 4.631860 2.673095 3.401419 40 H 3.785031 4.021813 2.686864 4.590239 2.148027 41 H 4.898541 7.144987 6.290209 9.775909 6.920296 42 H 7.639509 10.055292 9.630075 13.928721 10.619558 43 H 6.512320 8.777234 8.660725 13.611611 9.865391 44 H 3.387420 5.162424 5.010815 9.858040 6.122713 45 H 2.570829 3.959740 3.548646 8.104694 4.479368 46 H 2.769120 4.790432 4.198475 8.599501 5.103132 47 H 2.683952 4.461695 4.390830 9.448497 5.587428 48 H 3.436655 5.697432 5.407219 10.259548 6.537887 21 22 23 24 25 21 C 0.000000 22 C 1.383573 0.000000 23 C 2.405731 1.398172 0.000000 24 C 2.784078 2.421700 1.397387 0.000000 25 C 2.410027 2.784361 2.405962 1.384478 0.000000 26 C 8.032010 9.070987 9.026301 7.925808 6.719236 27 C 8.702514 9.609564 9.366608 8.152562 7.070065 28 C 10.082640 10.991012 10.725605 9.490658 8.431207 29 C 10.839306 11.846504 11.707336 10.527894 9.388090 30 C 10.316765 11.422733 11.445604 10.361212 9.133908 31 C 8.963253 10.091962 10.174283 9.141140 7.883246 32 H 7.936706 8.375046 8.098111 7.340074 6.844551 33 H 9.089902 10.047793 10.107724 9.216645 8.168235 34 H 5.105691 5.996377 5.840103 4.727610 3.540024 35 H 6.796766 8.065195 8.393975 7.543316 6.171195 36 H 2.929694 4.246581 5.260325 5.270833 4.274775 37 H 1.083906 2.131856 3.383513 3.867776 3.396806 38 H 2.144918 1.083647 2.154955 3.403237 3.867984 39 H 3.867836 3.403373 2.154166 1.083765 2.145915 40 H 3.390720 3.867188 3.388263 2.140610 1.082847 41 H 8.263868 9.056792 8.682216 7.415126 6.433337 42 H 11.916016 12.912494 12.744969 11.545111 10.426731 43 H 11.041023 12.198998 12.305458 11.267828 10.008127 44 H 7.076211 8.228169 8.539293 7.771444 6.543268 45 H 5.409840 6.502433 6.797053 6.085257 4.904489 46 H 6.456118 7.446252 7.327216 6.174309 4.942297 47 H 6.781622 7.940963 8.097503 7.136164 5.821765 48 H 7.837609 8.943129 8.946456 7.839818 6.556343 26 27 28 29 30 26 C 0.000000 27 C 1.392524 0.000000 28 C 2.402317 1.383633 0.000000 29 C 2.823011 2.427212 1.382849 0.000000 30 C 2.441727 2.784348 2.377314 1.389132 0.000000 31 C 1.392760 2.374795 2.713566 2.389540 1.382146 32 H 5.626284 5.615989 6.431529 7.188213 7.196947 33 H 3.158891 3.683323 4.086454 4.073543 3.594776 34 H 3.200155 3.616946 4.999337 5.880357 5.635886 35 H 2.762123 4.036127 4.988108 5.046095 4.094891 36 H 7.310021 8.319059 9.601182 10.030592 9.217218 37 H 8.331471 9.142472 10.508322 11.151038 10.504319 38 H 10.046182 10.630595 12.013768 12.839137 12.368798 39 H 8.149919 8.192748 9.478361 10.608171 10.582856 40 H 5.905876 6.139852 7.478988 8.485737 8.324160 41 H 2.145708 1.081245 2.143923 3.400199 3.865465 42 H 3.905841 3.401583 2.144063 1.083084 2.163117 43 H 3.407229 3.867076 3.375392 2.163507 1.083337 44 H 2.740093 3.989239 4.921328 4.975589 4.038995 45 H 3.460939 4.488985 5.708223 6.128911 5.422552 46 H 3.318915 3.646375 4.725741 5.433181 5.218469 47 H 4.008238 4.722726 5.632996 5.958277 5.408133 48 H 2.672696 3.193575 3.926658 4.237673 3.853241 31 32 33 34 35 31 C 0.000000 32 H 6.463163 0.000000 33 H 3.098543 4.161666 0.000000 34 H 4.434416 5.026423 4.978531 0.000000 35 H 2.828832 7.126331 4.776206 3.483290 0.000000 36 H 7.862684 8.802444 8.578869 5.231582 5.212010 37 H 9.128913 8.397629 9.263839 5.633286 6.805821 38 H 11.022603 9.127591 10.882741 7.018535 8.931164 39 H 9.438559 7.386293 9.492672 5.013665 8.082309 40 H 7.132093 6.483805 7.589861 2.757866 5.633652 41 H 3.363459 5.285004 4.248843 3.182283 4.519468 42 H 3.383860 7.966174 4.838059 6.933132 6.052284 43 H 2.132431 7.980935 4.091474 6.553908 4.563983 44 H 2.798300 5.158834 2.679465 3.644268 2.559448 45 H 4.097962 4.602332 3.785222 2.558486 3.028709 46 H 4.243639 7.417181 6.253431 2.653936 3.060088 47 H 4.432053 8.597800 6.835964 3.881678 2.514974 48 H 3.072784 7.890042 5.744766 3.755530 2.473934 36 37 38 39 40 36 H 0.000000 37 H 2.318070 0.000000 38 H 4.709139 2.456153 0.000000 39 H 6.282132 4.951506 4.297844 0.000000 40 H 4.743782 4.292144 4.950820 2.470272 0.000000 41 H 8.220999 8.815141 10.100270 7.352671 5.456928 42 H 11.091763 12.233274 13.910311 11.584406 9.504118 43 H 9.725130 11.144732 13.113124 11.542318 9.240855 44 H 6.058607 7.086590 9.031857 8.286386 6.107942 45 H 4.868737 5.513274 7.318231 6.654902 4.598450 46 H 5.797672 6.885843 8.470177 6.401953 4.063725 47 H 5.348154 6.961488 8.868986 7.556374 5.164898 48 H 6.690176 8.110514 9.930212 8.108011 5.721751 41 42 43 44 45 41 H 0.000000 42 H 4.282683 0.000000 43 H 4.948300 2.524291 0.000000 44 H 4.480575 5.974686 4.511921 0.000000 45 H 4.572232 7.186634 6.068243 1.770425 0.000000 46 H 3.486456 6.386904 6.052698 4.762431 4.411462 47 H 4.890278 6.871454 5.987598 4.908340 4.829229 48 H 3.555421 5.132660 4.548669 4.417494 4.745593 46 47 48 46 H 0.000000 47 H 1.773231 0.000000 48 H 1.772437 1.768211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2299941 0.0724322 0.0654710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4466182057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.007183 0.000671 0.000808 Rot= 1.000000 0.000017 -0.000053 0.000180 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2955 903. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77863739 A.U. after 8 cycles NFock= 8 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 -0.000048606 -0.000031344 0.000029279 2 9 -0.000008440 -0.000046467 -0.000041580 3 9 0.000047490 -0.000017755 -0.000015154 4 8 0.000038185 -0.000090337 0.000171178 5 7 0.000268644 0.000079461 0.000042762 6 7 -0.000017763 -0.000137000 0.000070236 7 7 0.000055776 0.000126377 -0.000119065 8 7 0.000152555 -0.000000279 -0.000060372 9 7 0.000261708 -0.000196414 -0.000170506 10 6 -0.000212863 -0.000040837 -0.000026724 11 6 0.000057262 0.000056145 -0.000007633 12 6 -0.000100125 0.000048490 0.000075062 13 6 0.000010960 0.000028198 -0.000009550 14 6 -0.000149670 -0.000035551 -0.000050683 15 6 0.000040006 -0.000005379 -0.000020273 16 6 -0.000010200 0.000082489 0.000046642 17 6 -0.000003207 0.000055403 -0.000008407 18 6 -0.000040526 0.000008217 -0.000073985 19 6 -0.000507594 0.000366354 0.000406078 20 6 -0.000033660 0.000001226 -0.000018329 21 6 -0.000022063 0.000021423 0.000084665 22 6 -0.000038461 -0.000014128 0.000170403 23 6 0.000232567 -0.000151311 -0.000322004 24 6 0.000030439 -0.000012696 -0.000066723 25 6 0.000095730 -0.000021946 -0.000055679 26 6 -0.000029172 0.000062683 0.000020563 27 6 -0.000027714 0.000008606 -0.000025631 28 6 0.000009396 -0.000008833 0.000007114 29 6 -0.000068496 0.000024571 0.000051023 30 6 -0.000010367 0.000025782 -0.000033877 31 6 -0.000006442 -0.000076082 -0.000022682 32 1 -0.000017063 -0.000012775 -0.000005145 33 1 0.000011509 0.000001630 0.000042442 34 1 0.000019438 -0.000015471 -0.000041421 35 1 -0.000005833 -0.000049090 0.000019449 36 1 -0.000011708 0.000004992 0.000002460 37 1 0.000024791 -0.000022947 0.000009316 38 1 -0.000028887 0.000007861 -0.000006909 39 1 -0.000006081 -0.000001734 -0.000031483 40 1 0.000001372 -0.000005057 0.000012815 41 1 0.000007027 -0.000012092 -0.000014808 42 1 -0.000003420 0.000005559 -0.000012723 43 1 0.000016746 -0.000000567 -0.000005925 44 1 0.000051733 -0.000052702 0.000065621 45 1 -0.000019582 0.000013943 -0.000045563 46 1 -0.000015065 -0.000019810 -0.000003998 47 1 0.000019813 0.000032418 -0.000005406 48 1 -0.000010139 0.000016776 -0.000004869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507594 RMS 0.000095653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713394 RMS 0.000065431 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= 2.08D-06 DEPred=-3.60D-06 R=-5.77D-01 Trust test=-5.77D-01 RLast= 2.22D-02 DXMaxT set to 1.02D-01 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00297 0.00347 0.00744 0.00897 Eigenvalues --- 0.01079 0.01116 0.01281 0.01547 0.01558 Eigenvalues --- 0.01745 0.01801 0.01811 0.02011 0.02118 Eigenvalues --- 0.02127 0.02177 0.02182 0.02191 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 0.03200 0.04409 0.04507 0.05065 Eigenvalues --- 0.05407 0.05432 0.05560 0.05612 0.05875 Eigenvalues --- 0.06865 0.07659 0.08009 0.09556 0.12733 Eigenvalues --- 0.15544 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 0.16338 0.17924 Eigenvalues --- 0.18547 0.19166 0.20781 0.21858 0.22005 Eigenvalues --- 0.22339 0.22797 0.23017 0.23470 0.23646 Eigenvalues --- 0.23806 0.24339 0.24554 0.24872 0.24993 Eigenvalues --- 0.24999 0.25013 0.25174 0.25281 0.25754 Eigenvalues --- 0.26465 0.27852 0.28976 0.29592 0.30246 Eigenvalues --- 0.30721 0.32349 0.33072 0.34562 0.34652 Eigenvalues --- 0.34713 0.34752 0.34994 0.35044 0.35337 Eigenvalues --- 0.35466 0.35526 0.35536 0.35580 0.35623 Eigenvalues --- 0.35653 0.35833 0.35932 0.36084 0.36150 Eigenvalues --- 0.37908 0.40270 0.40490 0.42163 0.42796 Eigenvalues --- 0.43212 0.43438 0.43843 0.46079 0.46921 Eigenvalues --- 0.47049 0.47101 0.47236 0.47344 0.47527 Eigenvalues --- 0.48216 0.48562 0.48980 0.50539 0.52234 Eigenvalues --- 0.52562 0.53414 0.54145 0.55858 0.60137 Eigenvalues --- 0.64186 0.65100 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.97563047D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49780 0.72675 0.01625 -0.13606 -0.04526 RFO-DIIS coefs: -0.01376 -0.01875 -0.02698 Iteration 1 RMS(Cart)= 0.00293362 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27769 0.00003 -0.00025 0.00023 -0.00001 3.27768 R2 3.24734 -0.00004 0.00007 -0.00014 -0.00007 3.24727 R3 2.56421 -0.00003 -0.00000 -0.00005 -0.00005 2.56416 R4 2.54427 0.00005 0.00010 -0.00000 0.00010 2.54437 R5 2.65925 0.00013 0.00016 -0.00001 0.00015 2.65941 R6 1.84699 -0.00003 0.00016 -0.00013 0.00003 1.84702 R7 2.55602 -0.00010 -0.00011 0.00004 -0.00006 2.55596 R8 2.53877 0.00008 -0.00002 0.00003 0.00001 2.53878 R9 2.73836 0.00016 -0.00006 0.00029 0.00023 2.73859 R10 2.48985 -0.00003 0.00001 -0.00002 -0.00001 2.48985 R11 2.56677 0.00008 -0.00008 0.00013 0.00005 2.56682 R12 2.49367 -0.00006 -0.00009 0.00012 0.00003 2.49370 R13 2.45786 0.00003 -0.00002 0.00007 0.00005 2.45792 R14 2.61098 -0.00001 -0.00011 0.00012 0.00001 2.61099 R15 2.18709 0.00015 -0.00005 0.00011 0.00006 2.18715 R16 2.04296 -0.00002 -0.00004 0.00003 -0.00001 2.04295 R17 2.04167 -0.00004 0.00003 -0.00007 -0.00004 2.04162 R18 2.93202 0.00012 -0.00030 0.00047 0.00018 2.93220 R19 2.05929 -0.00009 0.00010 -0.00020 -0.00010 2.05919 R20 2.05853 -0.00005 0.00013 -0.00020 -0.00007 2.05846 R21 2.95355 0.00002 -0.00057 0.00069 0.00012 2.95367 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 2.84783 -0.00008 -0.00036 0.00033 -0.00003 2.84780 R25 2.06321 -0.00003 0.00015 -0.00023 -0.00008 2.06313 R26 2.06227 -0.00000 0.00002 -0.00001 0.00000 2.06227 R27 2.06335 -0.00004 0.00009 -0.00015 -0.00005 2.06329 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 2.03957 0.00001 -0.00004 0.00005 0.00001 2.03958 R31 2.78451 0.00003 0.00000 0.00002 0.00002 2.78453 R32 2.70997 -0.00009 0.00017 -0.00029 -0.00011 2.70986 R33 2.64380 0.00010 -0.00016 0.00028 0.00011 2.64391 R34 2.64229 0.00010 -0.00025 0.00038 0.00013 2.64242 R35 2.61457 -0.00003 0.00012 -0.00015 -0.00003 2.61454 R36 2.04829 -0.00003 0.00002 -0.00006 -0.00003 2.04825 R37 2.64216 0.00008 -0.00024 0.00035 0.00011 2.64227 R38 2.04780 -0.00000 -0.00002 0.00002 -0.00000 2.04779 R39 2.64068 0.00008 -0.00011 0.00020 0.00008 2.64076 R40 2.61628 -0.00002 0.00014 -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 2.63149 0.00003 -0.00005 0.00007 0.00002 2.63151 R44 2.63194 0.00001 -0.00002 0.00005 0.00003 2.63197 R45 2.61469 0.00000 -0.00007 0.00007 0.00000 2.61469 R46 2.04326 0.00001 -0.00000 0.00001 0.00001 2.04327 R47 2.61321 0.00004 -0.00008 0.00010 0.00002 2.61323 R48 2.62508 -0.00005 0.00009 -0.00013 -0.00004 2.62504 R49 2.04673 0.00001 -0.00003 0.00005 0.00001 2.04675 R50 2.61188 0.00001 0.00001 -0.00000 0.00001 2.61189 R51 2.04721 -0.00001 0.00001 -0.00002 -0.00001 2.04720 A1 1.56260 -0.00005 -0.00022 0.00019 -0.00002 1.56257 A2 1.86225 0.00005 0.00054 -0.00055 -0.00001 1.86224 A3 1.90951 0.00008 0.00026 -0.00015 0.00011 1.90962 A4 2.11352 -0.00012 0.00003 -0.00011 -0.00009 2.11343 A5 2.25983 0.00004 -0.00028 0.00026 -0.00002 2.25981 A6 1.79193 -0.00013 -0.00050 0.00032 -0.00019 1.79175 A7 1.78835 -0.00013 -0.00036 0.00017 -0.00019 1.78815 A8 1.96061 -0.00010 -0.00000 -0.00014 -0.00015 1.96046 A9 2.00589 0.00016 0.00055 -0.00031 0.00023 2.00612 A10 2.12489 -0.00009 -0.00027 0.00012 -0.00015 2.12473 A11 2.15238 -0.00007 -0.00027 0.00019 -0.00008 2.15230 A12 1.92910 0.00002 0.00006 -0.00003 0.00004 1.92914 A13 2.14599 -0.00001 0.00023 -0.00026 -0.00003 2.14596 A14 2.20806 -0.00001 -0.00028 0.00028 -0.00001 2.20805 A15 1.96752 0.00001 0.00034 -0.00028 0.00006 1.96759 A16 1.89719 0.00001 -0.00035 0.00051 0.00016 1.89735 A17 1.85710 -0.00001 -0.00020 0.00013 -0.00007 1.85703 A18 1.92680 0.00004 0.00007 0.00018 0.00026 1.92705 A19 1.91608 -0.00004 -0.00017 -0.00008 -0.00024 1.91583 A20 1.89676 -0.00002 0.00030 -0.00048 -0.00019 1.89657 A21 1.91517 -0.00009 -0.00031 0.00007 -0.00024 1.91494 A22 1.92482 -0.00000 0.00004 -0.00019 -0.00015 1.92466 A23 1.86976 0.00006 0.00031 -0.00023 0.00009 1.86984 A24 1.91163 0.00005 -0.00038 0.00049 0.00012 1.91175 A25 1.91404 0.00009 0.00043 -0.00014 0.00029 1.91433 A26 1.92806 -0.00011 -0.00007 -0.00003 -0.00010 1.92796 A27 1.94795 -0.00000 0.00040 -0.00048 -0.00009 1.94786 A28 1.93341 -0.00015 -0.00064 0.00031 -0.00033 1.93308 A29 1.88187 0.00007 -0.00009 0.00037 0.00028 1.88215 A30 1.90746 0.00012 -0.00042 0.00063 0.00021 1.90767 A31 1.90154 -0.00005 0.00037 -0.00044 -0.00006 1.90148 A32 1.89033 0.00001 0.00041 -0.00042 -0.00000 1.89033 A33 1.92351 0.00004 0.00005 0.00009 0.00014 1.92365 A34 1.92598 -0.00002 0.00006 -0.00016 -0.00010 1.92588 A35 1.93383 -0.00002 -0.00001 -0.00002 -0.00003 1.93380 A36 1.89591 -0.00001 -0.00008 0.00006 -0.00002 1.89588 A37 1.89550 0.00000 -0.00006 0.00012 0.00006 1.89556 A38 1.88816 0.00001 0.00004 -0.00008 -0.00005 1.88811 A39 1.98318 0.00008 0.00023 -0.00013 0.00009 1.98327 A40 2.14199 0.00005 0.00022 -0.00006 0.00015 2.14214 A41 2.15763 -0.00013 -0.00046 0.00024 -0.00023 2.15740 A42 1.92816 0.00002 0.00023 -0.00024 -0.00001 1.92815 A43 2.10946 -0.00002 -0.00017 0.00013 -0.00005 2.10941 A44 2.24537 -0.00000 -0.00007 0.00014 0.00006 2.24543 A45 1.99015 0.00004 -0.00023 0.00031 0.00008 1.99022 A46 2.08644 -0.00001 0.00011 -0.00014 -0.00004 2.08640 A47 2.20653 -0.00003 0.00013 -0.00017 -0.00005 2.20648 A48 2.11238 -0.00001 0.00004 -0.00008 -0.00004 2.11235 A49 2.09412 -0.00002 0.00011 -0.00016 -0.00004 2.09408 A50 2.07668 0.00003 -0.00016 0.00023 0.00008 2.07675 A51 2.10759 0.00000 0.00012 -0.00015 -0.00003 2.10756 A52 2.09792 0.00002 -0.00016 0.00024 0.00009 2.09801 A53 2.07754 -0.00002 0.00004 -0.00009 -0.00006 2.07749 A54 2.08960 -0.00005 0.00010 -0.00021 -0.00011 2.08949 A55 2.09933 -0.00000 0.00011 -0.00019 -0.00007 2.09926 A56 2.09422 0.00006 -0.00022 0.00040 0.00018 2.09440 A57 2.09342 -0.00018 0.00004 -0.00023 -0.00019 2.09324 A58 2.09439 0.00010 0.00023 -0.00023 -0.00000 2.09439 A59 2.09536 0.00008 -0.00027 0.00046 0.00019 2.09555 A60 2.08979 -0.00004 0.00020 -0.00033 -0.00013 2.08966 A61 2.09392 0.00005 -0.00022 0.00039 0.00017 2.09409 A62 2.09947 -0.00001 0.00002 -0.00007 -0.00004 2.09943 A63 2.10732 -0.00001 0.00000 -0.00001 -0.00001 2.10731 A64 2.08387 0.00001 -0.00011 0.00018 0.00007 2.08393 A65 2.09197 0.00000 0.00011 -0.00017 -0.00006 2.09191 A66 2.10601 0.00002 -0.00002 0.00001 -0.00002 2.10599 A67 2.13510 0.00003 -0.00010 0.00021 0.00011 2.13521 A68 2.04197 -0.00004 0.00012 -0.00020 -0.00008 2.04188 A69 2.09165 0.00002 -0.00010 0.00014 0.00004 2.09169 A70 2.09064 0.00001 0.00009 -0.00006 0.00003 2.09066 A71 2.10090 -0.00003 0.00001 -0.00008 -0.00007 2.10083 A72 2.06798 -0.00001 -0.00006 0.00003 -0.00004 2.06794 A73 2.07452 0.00003 -0.00006 0.00011 0.00005 2.07457 A74 2.14068 -0.00002 0.00013 -0.00014 -0.00001 2.14067 A75 2.06125 0.00001 -0.00009 0.00010 0.00001 2.06126 A76 2.09977 -0.00000 0.00010 -0.00006 0.00003 2.09980 A77 2.12216 -0.00001 -0.00000 -0.00004 -0.00004 2.12212 A78 2.07939 -0.00001 0.00005 -0.00007 -0.00002 2.07938 A79 2.12246 -0.00001 -0.00001 -0.00004 -0.00005 2.12242 A80 2.08133 0.00002 -0.00005 0.00011 0.00006 2.08139 A81 2.07798 -0.00000 -0.00001 0.00002 0.00002 2.07799 A82 2.05378 -0.00003 0.00012 -0.00019 -0.00008 2.05370 A83 2.15143 0.00003 -0.00011 0.00017 0.00006 2.15149 A84 3.13347 0.00071 0.00626 0.00253 0.00880 3.14227 A85 3.13973 0.00014 0.00202 -0.00077 0.00125 3.14098 D1 0.00006 0.00001 0.00118 -0.00206 -0.00088 -0.00082 D2 3.11269 0.00002 0.00056 -0.00067 -0.00011 3.11258 D3 0.00727 -0.00002 -0.00133 0.00215 0.00081 0.00809 D4 -3.11453 -0.00000 -0.00059 0.00094 0.00035 -3.11418 D5 1.27142 -0.00002 0.00116 -0.00012 0.00104 1.27246 D6 -0.83592 -0.00002 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-0.00007 0.00139 D25 3.13385 -0.00002 -0.00004 -0.00029 -0.00033 3.13353 D26 -0.00738 -0.00001 -0.00068 0.00138 0.00069 -0.00668 D27 -3.11971 -0.00001 -0.00007 -0.00002 -0.00009 -3.11980 D28 0.01333 -0.00001 -0.00039 0.00034 -0.00004 0.01328 D29 -3.14037 -0.00000 0.00023 -0.00047 -0.00024 -3.14061 D30 0.92801 -0.00000 -0.00119 -0.00020 -0.00139 0.92662 D31 3.04330 -0.00003 -0.00158 -0.00008 -0.00166 3.04164 D32 -1.12130 -0.00007 -0.00164 0.00011 -0.00153 -1.12283 D33 3.05348 0.00005 -0.00135 0.00040 -0.00095 3.05252 D34 -1.11442 0.00002 -0.00174 0.00052 -0.00122 -1.11564 D35 1.00416 -0.00002 -0.00180 0.00071 -0.00109 1.00307 D36 -1.13898 0.00002 -0.00104 -0.00014 -0.00118 -1.14016 D37 0.97631 -0.00000 -0.00143 -0.00002 -0.00145 0.97487 D38 3.09489 -0.00005 -0.00149 0.00017 -0.00132 3.09357 D39 -1.05552 -0.00005 -0.00038 -0.00031 -0.00069 -1.05621 D40 1.07424 -0.00001 -0.00110 0.00038 -0.00071 1.07353 D41 3.13988 -0.00004 -0.00102 0.00028 -0.00074 3.13914 D42 3.11821 0.00003 0.00022 -0.00059 -0.00037 3.11784 D43 -1.03521 0.00007 -0.00050 0.00010 -0.00040 -1.03561 D44 1.03043 0.00004 -0.00041 -0.00001 -0.00042 1.03000 D45 1.00811 -0.00005 -0.00002 -0.00072 -0.00074 1.00737 D46 3.13787 -0.00000 -0.00074 -0.00003 -0.00077 3.13710 D47 -1.07968 -0.00004 -0.00065 -0.00014 -0.00079 -1.08047 D48 -0.00742 -0.00004 -0.00206 -0.00031 -0.00237 -0.00979 D49 -3.13278 -0.00008 -0.00182 -0.00131 -0.00313 -3.13592 D50 2.07009 -0.00006 -0.00201 -0.00043 -0.00244 2.06765 D51 -1.05527 -0.00010 -0.00178 -0.00143 -0.00320 -1.05847 D52 -2.10443 -0.00001 -0.00225 0.00007 -0.00218 -2.10660 D53 1.05340 -0.00005 -0.00202 -0.00092 -0.00294 1.05046 D54 1.00293 -0.00005 -0.00083 0.00115 0.00032 1.00325 D55 3.09682 -0.00005 -0.00086 0.00117 0.00031 3.09713 D56 -1.09550 -0.00006 -0.00078 0.00095 0.00017 -1.09534 D57 -1.14171 0.00006 0.00001 0.00064 0.00064 -1.14107 D58 0.95218 0.00007 -0.00002 0.00066 0.00064 0.95282 D59 3.04304 0.00005 0.00006 0.00044 0.00050 3.04354 D60 3.07906 0.00001 -0.00047 0.00103 0.00057 3.07962 D61 -1.11024 0.00001 -0.00049 0.00105 0.00056 -1.10968 D62 0.98062 -0.00001 -0.00042 0.00083 0.00042 0.98104 D63 2.38904 0.00001 0.00098 -0.00107 -0.00009 2.38895 D64 -0.78442 0.00002 0.00031 0.00045 0.00076 -0.78366 D65 -1.74087 -0.00001 0.00076 -0.00103 -0.00027 -1.74114 D66 1.36885 -0.00001 0.00009 0.00049 0.00058 1.36943 D67 0.32855 0.00001 0.00121 -0.00144 -0.00023 0.32831 D68 -2.84491 0.00001 0.00054 0.00008 0.00062 -2.84430 D69 -0.01300 0.00002 0.00126 -0.00188 -0.00062 -0.01362 D70 -3.14151 0.00001 0.00059 -0.00100 -0.00040 3.14127 D71 3.10684 0.00000 0.00044 -0.00055 -0.00011 3.10672 D72 -0.02167 -0.00000 -0.00023 0.00033 0.00010 -0.02157 D73 2.84215 0.00000 -0.00046 0.00083 0.00037 2.84252 D74 -0.30109 0.00000 -0.00040 0.00079 0.00039 -0.30070 D75 -0.31318 0.00001 0.00024 -0.00009 0.00015 -0.31304 D76 2.82676 0.00001 0.00030 -0.00013 0.00017 2.82693 D77 3.12971 -0.00000 0.00009 -0.00007 0.00002 3.12972 D78 -0.02968 0.00000 -0.00004 0.00019 0.00015 -0.02953 D79 -0.01025 -0.00000 0.00003 -0.00003 -0.00000 -0.01026 D80 3.11355 0.00000 -0.00010 0.00023 0.00013 3.11368 D81 -3.13289 -0.00000 -0.00006 0.00003 -0.00004 -3.13293 D82 0.00080 -0.00000 0.00002 -0.00010 -0.00008 0.00073 D83 0.00708 0.00000 -0.00000 -0.00001 -0.00001 0.00707 D84 3.14078 -0.00000 0.00008 -0.00014 -0.00005 3.14072 D85 0.00653 0.00000 -0.00001 0.00006 0.00005 0.00658 D86 3.13906 0.00000 -0.00011 0.00017 0.00006 3.13912 D87 -3.11748 -0.00000 0.00012 -0.00020 -0.00009 -3.11756 D88 0.01505 -0.00000 0.00002 -0.00009 -0.00007 0.01498 D89 3.13857 -0.00001 -0.00016 0.00008 -0.00008 3.13849 D90 0.00046 -0.00001 -0.00002 -0.00005 -0.00007 0.00039 D91 0.00601 -0.00001 -0.00007 -0.00002 -0.00010 0.00592 D92 -3.13210 -0.00000 0.00007 -0.00015 -0.00008 -3.13218 D93 3.14149 0.00001 0.00019 -0.00012 0.00007 3.14156 D94 0.00330 0.00001 0.00007 0.00003 0.00009 0.00339 D95 -0.00358 0.00000 0.00005 0.00000 0.00005 -0.00353 D96 3.14141 0.00000 -0.00008 0.00015 0.00008 3.14148 D97 -0.00025 -0.00000 -0.00004 0.00003 -0.00001 -0.00026 D98 -3.13391 -0.00000 -0.00012 0.00015 0.00003 -3.13388 D99 3.13794 -0.00000 0.00009 -0.00012 -0.00004 3.13790 D100 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D101 -3.12646 -0.00001 0.00011 -0.00034 -0.00023 -3.12669 D102 0.01514 -0.00001 -0.00004 -0.00018 -0.00022 0.01492 D103 -0.00026 0.00003 -0.00011 0.00061 0.00050 0.00024 D104 3.14134 0.00002 -0.00026 0.00076 0.00050 -3.14134 D105 -0.01203 -0.00002 -0.00057 0.00080 0.00023 -0.01180 D106 3.12654 0.00001 0.00009 0.00012 0.00021 3.12675 D107 -3.13795 -0.00005 -0.00035 -0.00016 -0.00051 -3.13846 D108 0.00062 -0.00003 0.00032 -0.00084 -0.00053 0.00009 D109 3.14100 -0.00001 0.00003 -0.00021 -0.00018 3.14082 D110 -0.00017 -0.00001 -0.00015 -0.00002 -0.00017 -0.00034 D111 -0.00061 -0.00000 0.00018 -0.00037 -0.00019 -0.00079 D112 3.14141 -0.00000 -0.00000 -0.00018 -0.00018 3.14124 D113 -3.14090 -0.00001 0.00004 -0.00019 -0.00015 -3.14106 D114 0.00058 0.00000 -0.00004 0.00008 0.00004 0.00062 D115 0.00026 -0.00001 0.00022 -0.00038 -0.00016 0.00010 D116 -3.14144 0.00000 0.00014 -0.00012 0.00003 -3.14141 D117 0.00008 0.00001 -0.00002 0.00016 0.00014 0.00023 D118 -3.14108 0.00002 0.00003 0.00016 0.00019 -3.14089 D119 -3.14140 -0.00000 0.00006 -0.00011 -0.00005 -3.14145 D120 0.00063 0.00000 0.00011 -0.00011 -0.00000 0.00062 D121 3.13808 0.00003 0.00040 -0.00022 0.00019 3.13826 D122 -0.00054 0.00001 -0.00025 0.00046 0.00021 -0.00033 D123 -0.00394 0.00003 0.00035 -0.00021 0.00014 -0.00380 D124 3.14063 0.00000 -0.00030 0.00047 0.00016 3.14079 Item Value Threshold Converged? Maximum Force 0.000713 0.000002 NO RMS Force 0.000065 0.000001 NO Maximum Displacement 0.017599 0.000006 NO RMS Displacement 0.002934 0.000004 NO Predicted change in Energy=-4.421141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979335 7.923455 6.673086 2 9 0 -1.989005 10.820304 2.821404 3 9 0 2.367804 9.374529 -0.054013 4 8 0 1.083557 8.418549 4.470765 5 7 0 1.126294 11.196934 5.090114 6 7 0 2.142574 10.918696 5.938149 7 7 0 2.704797 12.619649 4.566629 8 7 0 -0.492785 7.382649 6.490105 9 7 0 3.772254 4.259145 11.989257 10 6 0 3.061037 11.795106 5.585556 11 6 0 1.482706 12.210287 4.283277 12 6 0 -0.102012 10.428332 5.116351 13 6 0 -0.055765 9.191826 4.180115 14 6 0 -1.352129 8.340492 4.374256 15 6 0 -1.371286 7.119673 3.443645 16 6 0 -1.479327 7.879497 5.803355 17 6 0 -2.195052 7.224392 8.032879 18 6 0 -0.875069 7.011681 7.764965 19 6 0 2.986962 4.725517 11.278366 20 6 0 0.120993 6.429732 8.681718 21 6 0 -0.114642 6.370906 10.059574 22 6 0 0.818552 5.810590 10.913635 23 6 0 2.014876 5.303799 10.396899 24 6 0 2.265501 5.364207 9.023454 25 6 0 1.323068 5.923670 8.177555 26 6 0 0.069590 9.649492 2.730328 27 6 0 1.178663 9.294296 1.966817 28 6 0 1.283507 9.733491 0.658933 29 6 0 0.321366 10.524434 0.058105 30 6 0 -0.790416 10.885928 0.808366 31 6 0 -0.892692 10.446291 2.114735 32 1 0 4.019020 11.846608 6.083908 33 1 0 0.829163 12.614739 3.523987 34 1 0 0.910455 7.972797 5.323205 35 1 0 -2.208166 8.976943 4.141730 36 1 0 -2.745567 6.996350 8.932777 37 1 0 -1.028244 6.780692 10.474568 38 1 0 0.629100 5.771108 11.979861 39 1 0 3.193275 4.971072 8.624404 40 1 0 1.512001 5.965065 7.112129 41 1 0 1.953276 8.676532 2.399764 42 1 0 0.442002 10.846745 -0.968857 43 1 0 -1.578534 11.503169 0.394255 44 1 0 -0.929401 11.082141 4.841841 45 1 0 -0.240474 10.104916 6.147267 46 1 0 -0.489228 6.500516 3.615599 47 1 0 -2.262314 6.516058 3.627631 48 1 0 -1.380311 7.430006 2.397514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920157 0.000000 3 F 8.715009 5.416648 0.000000 4 O 4.647841 4.234320 4.799667 0.000000 5 N 5.484310 3.872207 5.596835 2.846901 0.000000 6 N 5.978759 5.176266 6.192026 3.086336 1.352555 7 N 7.668165 5.321206 5.656386 4.504093 2.188568 8 N 2.551252 5.245524 7.414583 2.763273 4.373804 9 N 9.341991 12.660587 13.159787 9.003191 10.135689 10 C 7.256618 5.838982 6.176124 4.068701 2.084828 11 C 6.633094 4.015209 5.257091 3.817296 1.343466 12 C 4.120294 2.996860 5.826076 2.421071 1.449197 13 C 4.046101 2.869749 4.882101 1.407299 2.499164 14 C 2.847163 2.994400 5.875092 2.438847 3.848934 15 C 3.696102 3.803082 5.594532 2.961133 5.056958 16 C 1.734471 4.219023 7.165493 2.938494 4.278242 17 C 1.718379 6.335023 9.531032 4.986376 5.955862 18 C 2.539974 6.339185 8.788385 4.082555 5.355056 19 C 8.187314 11.551056 12.264562 7.975266 9.145260 20 C 3.984701 7.620531 9.488571 4.755423 6.052806 21 C 4.699487 8.700660 10.838309 6.071516 7.037471 22 C 6.072100 9.922893 11.635770 6.955735 7.938564 23 C 6.758071 10.190732 11.221273 6.759296 7.980011 24 C 6.291445 9.291676 9.924392 5.608295 7.126686 25 C 4.977272 7.977168 8.986580 4.474603 6.113781 26 C 5.274513 2.370002 3.620767 2.360609 3.013269 27 C 6.427840 3.618445 2.346113 2.654380 3.657562 28 C 7.590658 4.070231 1.346420 4.037216 4.669234 29 C 7.836944 3.614024 2.350056 4.948460 5.140163 30 C 6.925500 2.343767 3.605881 4.797176 4.701475 31 C 5.612249 1.356897 4.059924 3.683501 3.673234 32 H 8.044578 6.913291 6.819953 4.792782 3.126910 33 H 6.813929 3.414043 5.066405 4.309190 2.133358 34 H 4.117654 4.772230 5.744841 0.977401 3.239749 35 H 2.848210 2.277997 6.221080 3.354924 4.116602 36 H 2.453646 7.248717 10.609652 6.049330 6.884930 37 H 4.423114 8.707035 11.362753 6.571753 7.289552 38 H 6.768697 10.780826 12.681556 7.975086 8.783815 39 H 7.115147 9.733672 9.766615 5.795578 7.451508 40 H 4.919365 7.364830 7.981882 3.630420 5.622257 41 H 6.569555 4.507230 2.584581 2.260975 3.778136 42 H 8.868510 4.502952 2.590960 5.991428 6.107538 43 H 7.362086 2.554573 4.506178 5.763640 5.427796 44 H 4.187241 2.296407 6.144663 3.359229 2.073812 45 H 3.540709 3.824985 6.767012 2.721682 2.044047 46 H 4.192089 4.641191 5.467051 2.623702 5.180777 47 H 3.430696 4.387623 6.569883 3.940203 5.960882 48 H 4.591392 3.470493 4.882574 3.368418 5.265256 6 7 8 9 10 6 N 0.000000 7 N 2.256192 0.000000 8 N 4.444480 6.430432 0.000000 9 N 9.144473 11.230890 7.628073 0.000000 10 C 1.317570 1.358304 5.737390 9.914834 0.000000 11 C 2.200508 1.319611 5.663810 11.306849 2.087926 12 C 2.440077 3.603088 3.363939 10.015270 3.477514 13 C 3.302341 4.418152 2.966507 9.998389 4.297300 14 C 4.615826 5.899733 2.476440 10.045145 5.733903 15 C 5.744766 6.937239 3.181484 10.376228 6.789179 16 C 4.730018 6.442470 1.300673 8.885462 5.999528 17 C 6.070484 8.070453 2.302805 7.749474 7.382906 18 C 5.263858 7.382012 1.381676 6.857019 6.566880 19 C 8.221093 10.365536 6.488176 1.157390 9.077040 20 C 5.636023 7.869248 2.467375 5.383584 6.856917 21 C 6.539385 8.784559 3.729306 4.826093 7.715162 22 C 7.252671 9.497667 4.874278 3.505468 8.320552 23 C 7.171041 9.380282 5.086553 2.591386 8.147425 24 C 6.355042 8.526295 4.254421 3.505347 7.335427 25 C 5.535053 7.732017 2.876356 4.826824 6.649267 26 C 4.024706 4.374717 4.426146 11.335490 4.658835 27 C 4.397645 4.488439 5.187319 11.512114 4.784627 28 C 5.478396 5.061626 6.533318 12.827259 5.628631 29 C 6.168238 5.513389 7.204462 13.910962 6.298660 30 C 5.909161 5.417273 6.681595 13.774779 6.203374 31 C 4.904539 4.865923 5.356276 12.551840 5.431195 32 H 2.098407 2.151025 6.359898 9.617881 1.081081 33 H 3.229519 2.145957 6.157936 12.253104 3.146924 34 H 3.251860 5.038383 1.918075 8.149684 4.393618 35 H 5.091804 6.130828 3.316500 10.936486 6.147454 36 H 6.945971 8.966115 3.345280 7.701711 8.243094 37 H 6.910590 9.106742 4.065097 5.630032 8.109809 38 H 8.080257 10.303739 5.830361 3.487913 9.115372 39 H 6.610157 8.672075 4.894688 3.487734 7.471247 40 H 5.129748 7.223976 2.532909 5.639617 6.222485 41 H 4.193245 4.561607 4.938445 10.713560 4.593682 42 H 7.113638 6.237390 8.277071 14.913074 7.121732 43 H 6.702463 6.082940 7.437535 14.681652 6.968534 44 H 3.265828 3.955637 4.073530 10.942778 4.121290 45 H 2.526833 4.182932 2.755347 9.187158 3.751298 46 H 5.642777 6.967787 3.006818 9.659302 6.672166 47 H 6.642646 7.925133 3.475050 10.555873 7.748541 48 H 6.092436 6.951660 4.187989 11.340406 6.995949 11 12 13 14 15 11 C 0.000000 12 C 2.526006 0.000000 13 C 3.389490 1.551652 0.000000 14 C 4.797904 2.544125 1.563017 0.000000 15 C 5.896152 3.918702 2.562577 1.535188 0.000000 16 C 5.462602 2.977504 2.526587 1.506990 2.481377 17 C 7.241863 4.811672 4.826090 3.916851 4.663757 18 C 6.686312 4.391615 4.274979 3.672906 4.351058 19 C 10.354508 8.946188 8.921394 8.919781 9.279502 20 C 7.390221 5.361937 5.284395 4.937136 5.490020 21 C 8.367527 6.395179 6.521434 6.142758 6.775715 22 C 9.238986 7.468566 7.585346 7.340009 7.893658 23 C 9.239002 7.656777 7.619233 7.538598 7.944258 24 C 8.363663 6.820259 6.595216 6.600042 6.887826 25 C 7.396785 5.629724 5.344300 5.240495 5.576725 26 C 3.311528 2.515779 1.525468 2.537177 2.997487 27 C 3.736500 3.584094 2.536336 3.620831 3.662274 28 C 4.394322 4.719220 3.806017 4.763470 4.651300 29 C 4.694985 5.076843 4.348452 5.118530 5.091105 30 C 4.358442 4.386574 3.844266 4.417051 4.633226 31 C 3.668348 3.104061 2.557327 3.122644 3.614061 32 H 3.131680 4.464367 5.222659 6.638147 7.640045 33 H 1.080380 2.860610 3.595822 4.873416 5.919813 34 H 4.400596 2.664118 1.930354 2.480925 3.076834 35 H 4.908879 2.737207 2.163442 1.091759 2.153403 36 H 8.165861 5.773387 5.885826 4.952626 5.659897 37 H 8.609150 6.547799 6.810244 6.304894 7.047444 38 H 10.071201 8.326586 8.544378 8.268750 8.870578 39 H 8.612646 7.276471 6.937055 7.076542 7.231319 40 H 6.856097 5.148681 4.633205 4.619723 4.806687 41 H 4.031933 3.830516 2.733390 3.864873 3.816570 42 H 5.525144 6.123788 5.431246 6.168393 6.053863 43 H 4.999570 5.062962 4.689762 5.088634 5.343853 44 H 2.720839 1.089677 2.185043 2.813179 4.225088 45 H 3.297938 1.089292 2.176589 2.737250 4.183298 46 H 6.077484 4.222550 2.783832 2.169255 1.091306 47 H 6.846845 4.710528 3.511955 2.171277 1.091848 48 H 5.882522 4.244536 2.834802 2.176531 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.228486 1.363590 0.000000 19 C 7.737640 6.605364 5.699633 0.000000 20 C 3.598307 2.533089 1.473512 4.226194 0.000000 21 C 4.717374 3.027216 2.500814 3.716545 1.399097 22 C 5.972904 4.402203 3.771616 2.452023 2.418962 23 C 6.320152 5.196226 4.265644 1.433996 2.792198 24 C 5.542513 4.933361 3.763129 2.452154 2.418893 25 C 4.161190 3.753661 2.487127 3.717411 1.398307 26 C 3.869821 6.255139 5.761771 10.287154 6.766723 27 C 4.877047 7.243174 6.560997 10.528468 7.376604 28 C 6.126632 8.530594 7.909703 11.863976 8.753932 29 C 6.576175 8.989975 8.553747 12.908412 9.548478 30 C 5.870531 8.220306 7.963117 12.721641 9.092745 31 C 4.531940 6.863032 6.612258 11.478288 7.764378 32 H 6.785904 7.986116 7.081990 8.874540 7.161408 33 H 5.739962 7.650610 7.230807 11.270595 8.084430 34 H 2.439324 4.188868 3.173962 7.093705 3.779405 35 H 2.120517 4.267629 4.332118 9.797732 5.703048 36 H 3.489498 1.079299 2.205171 6.596996 2.932789 37 H 4.819863 2.742290 2.723741 4.581671 2.158293 38 H 6.858571 5.066215 4.644017 2.672989 3.401427 39 H 6.184696 5.870385 4.631862 2.673270 3.401454 40 H 3.784968 4.021931 2.686951 4.590155 2.148122 41 H 4.899230 7.144881 6.289408 9.772850 6.918693 42 H 7.639301 10.055185 9.629229 13.926260 10.618222 43 H 6.511467 8.777050 8.660006 13.610444 9.864593 44 H 3.388784 5.163994 5.011612 9.857658 6.123144 45 H 2.570121 3.958956 3.547924 8.104471 4.478959 46 H 2.769144 4.790218 4.198500 8.599565 5.103228 47 H 2.684363 4.462339 4.391768 9.449587 5.588506 48 H 3.436800 5.697668 5.407384 10.259477 6.538018 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.405692 1.398230 0.000000 24 C 2.784253 2.421921 1.397431 0.000000 25 C 2.410192 2.784503 2.405894 1.384458 0.000000 26 C 8.031246 9.069985 9.024716 7.923959 6.717532 27 C 8.701239 9.607884 9.364273 8.150027 7.067902 28 C 10.081361 10.989278 10.723108 9.487896 8.428877 29 C 10.838416 11.845254 11.705283 10.525449 9.385941 30 C 10.316343 11.422096 11.444203 10.359329 9.132128 31 C 8.962956 10.091517 10.173171 9.139593 7.881717 32 H 7.929463 8.366765 8.088685 7.330571 6.836132 33 H 9.087911 10.045071 10.104093 9.212894 8.165172 34 H 5.103927 5.994705 5.838293 4.725752 3.537864 35 H 6.796702 8.065080 8.393641 7.542996 6.170897 36 H 2.929611 4.246500 5.260247 5.270950 4.274903 37 H 1.083888 2.131790 3.383463 3.867934 3.396973 38 H 2.144857 1.083646 2.155116 3.403486 3.868126 39 H 3.868017 3.403627 2.154314 1.083772 2.145878 40 H 3.390886 3.867322 3.388196 2.140550 1.082840 41 H 8.262256 9.054679 8.679475 7.412304 6.431040 42 H 11.915086 12.911168 12.742786 11.542515 10.424480 43 H 11.040901 12.198722 12.304376 11.266168 10.006491 44 H 7.077027 8.228686 8.539126 7.770975 6.542967 45 H 5.409696 6.502387 6.796816 6.084955 4.904034 46 H 6.456154 7.446315 7.327257 6.174514 4.942530 47 H 6.782585 7.941994 8.098575 7.137421 5.823031 48 H 7.837779 8.943255 8.946408 7.839805 6.556384 26 27 28 29 30 26 C 0.000000 27 C 1.392537 0.000000 28 C 2.402359 1.383634 0.000000 29 C 2.823064 2.427216 1.382860 0.000000 30 C 2.441786 2.784344 2.377309 1.389110 0.000000 31 C 1.392777 2.374760 2.713537 2.389512 1.382151 32 H 5.627772 5.615368 6.432623 7.192433 7.203119 33 H 3.162204 3.684056 4.088588 4.079163 3.603668 34 H 3.200214 3.617131 4.999464 5.880404 5.635873 35 H 2.762707 4.037521 4.989390 5.046707 4.094576 36 H 7.309901 8.318939 9.601139 10.030616 9.217239 37 H 8.331177 9.141689 10.507612 11.150773 10.504522 38 H 10.045336 10.629014 12.012166 12.838110 12.368456 39 H 8.147709 8.189774 9.475051 10.605149 10.580443 40 H 5.903875 6.137519 7.476428 8.483202 8.321865 41 H 2.145739 1.081250 2.143886 3.400182 3.865466 42 H 3.905902 3.401609 2.144100 1.083092 2.163079 43 H 3.407296 3.867067 3.375365 2.163455 1.083330 44 H 2.740246 3.988243 4.920623 4.975900 4.040635 45 H 3.461072 4.488565 5.708089 6.129400 5.423678 46 H 3.318439 3.647678 4.726160 5.431827 5.215660 47 H 4.007660 4.724112 5.633639 5.956844 5.404674 48 H 2.671909 3.195220 3.927421 4.236039 3.849255 31 32 33 34 35 31 C 0.000000 32 H 6.468395 0.000000 33 H 3.106919 4.161539 0.000000 34 H 4.434387 5.024764 4.979099 0.000000 35 H 2.828102 7.126351 4.779177 3.482813 0.000000 36 H 7.862629 8.797766 8.579045 5.229623 5.212071 37 H 9.129173 8.391440 9.262648 5.631714 6.805922 38 H 11.022427 9.119513 10.880125 7.016955 8.931056 39 H 9.436575 7.376243 9.488358 5.011940 8.081890 40 H 7.130069 6.475718 7.586778 2.755557 5.633323 41 H 3.363454 5.281060 4.246997 3.182644 4.521315 42 H 3.383831 7.970964 4.843691 6.933186 6.052904 43 H 2.132469 7.988912 4.102172 6.553864 4.563093 44 H 2.800492 5.158876 2.679206 3.644832 2.560714 45 H 4.099175 4.602259 3.784830 2.559228 3.027592 46 H 4.240815 7.416033 6.255420 2.653798 3.060107 47 H 4.428481 8.596697 6.838266 3.881175 2.514594 48 H 3.068503 7.889781 5.747363 3.755250 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.317936 0.000000 38 H 4.708961 2.456004 0.000000 39 H 6.282252 4.951671 4.298155 0.000000 40 H 4.743964 4.292329 4.950955 2.470158 0.000000 41 H 8.220851 8.813973 10.098177 7.349434 5.454646 42 H 11.091821 12.233004 13.909220 11.581179 9.501475 43 H 9.725212 11.145282 13.113216 11.540096 9.238606 44 H 6.060356 7.088008 9.032571 8.285494 6.107301 45 H 4.868032 5.513310 7.318279 6.654562 4.597880 46 H 5.797353 6.885818 8.470158 6.402200 4.064154 47 H 5.348718 6.962292 8.869891 7.557657 5.166311 48 H 6.690415 8.110756 9.930310 8.107910 5.721811 41 42 43 44 45 41 H 0.000000 42 H 4.282684 0.000000 43 H 4.948295 2.524190 0.000000 44 H 4.478897 5.974978 4.514383 0.000000 45 H 4.571280 7.187162 6.069816 1.770233 0.000000 46 H 3.489861 6.385463 6.048982 4.763267 4.411680 47 H 4.893516 6.869926 5.982771 4.909183 4.828696 48 H 3.559022 5.131022 4.543457 4.417709 4.745000 46 47 48 46 H 0.000000 47 H 1.773195 0.000000 48 H 1.772487 1.768168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298406 0.0724815 0.0654931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208293232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.001077 0.000162 -0.000562 Rot= 1.000000 -0.000016 -0.000007 -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 3.33D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3136 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 611. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864148 A.U. after 8 cycles NFock= 8 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 -0.000048767 -0.000100395 -0.000028358 2 9 0.000020876 -0.000002292 0.000004491 3 9 0.000015248 -0.000007264 -0.000002577 4 8 0.000010596 -0.000045212 0.000051080 5 7 0.000114392 0.000032379 -0.000008098 6 7 -0.000012909 -0.000055433 0.000036454 7 7 0.000010548 0.000062087 -0.000064162 8 7 0.000032994 -0.000063918 -0.000010908 9 7 0.000020682 -0.000056144 0.000067925 10 6 -0.000100254 -0.000040658 -0.000001133 11 6 0.000040936 0.000045850 -0.000005093 12 6 -0.000032399 0.000010278 0.000034909 13 6 0.000045695 -0.000000990 -0.000018945 14 6 -0.000104168 -0.000024889 -0.000015760 15 6 0.000029935 -0.000004859 -0.000005970 16 6 0.000017641 0.000145893 0.000032332 17 6 0.000024952 0.000106861 0.000019480 18 6 -0.000024628 -0.000043496 -0.000043310 19 6 -0.000015730 0.000090330 -0.000122387 20 6 -0.000021505 -0.000004032 0.000000589 21 6 -0.000022638 0.000014451 0.000030911 22 6 -0.000012922 -0.000005222 0.000047214 23 6 -0.000024253 -0.000025807 0.000028080 24 6 0.000054955 -0.000025929 -0.000020348 25 6 0.000038542 -0.000007205 -0.000011276 26 6 -0.000039531 0.000039729 0.000013716 27 6 -0.000008738 0.000024083 -0.000012828 28 6 0.000027194 -0.000005868 -0.000000511 29 6 -0.000048024 0.000006340 0.000027791 30 6 -0.000001856 0.000013214 -0.000021688 31 6 0.000018290 -0.000024455 0.000010013 32 1 -0.000007584 -0.000006988 -0.000003656 33 1 -0.000006540 -0.000007727 0.000018021 34 1 0.000026996 -0.000001318 -0.000008390 35 1 -0.000001351 -0.000041446 0.000016861 36 1 0.000000302 0.000010892 0.000002559 37 1 0.000010777 -0.000009393 -0.000002282 38 1 -0.000011155 0.000002890 -0.000007586 39 1 -0.000005438 -0.000000996 -0.000009464 40 1 -0.000002490 -0.000004559 0.000010036 41 1 0.000003869 -0.000010226 -0.000007900 42 1 0.000001444 0.000003457 -0.000007977 43 1 0.000009504 0.000000144 -0.000000809 44 1 0.000010803 -0.000015145 0.000009261 45 1 -0.000020260 0.000018174 -0.000017496 46 1 -0.000010597 -0.000009380 -0.000005643 47 1 0.000004323 0.000014784 -0.000003100 48 1 -0.000007757 0.000009409 0.000005930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145893 RMS 0.000035715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078538 RMS 0.000021227 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= -4.09D-06 DEPred=-4.42D-06 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.7237D-01 3.8654D-02 Trust test= 9.25D-01 RLast= 1.29D-02 DXMaxT set to 1.02D-01 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00304 0.00349 0.00733 0.00923 Eigenvalues --- 0.01067 0.01115 0.01297 0.01567 0.01579 Eigenvalues --- 0.01731 0.01811 0.01870 0.02015 0.02121 Eigenvalues --- 0.02128 0.02177 0.02183 0.02212 0.02213 Eigenvalues --- 0.02221 0.02229 0.02237 0.02242 0.02245 Eigenvalues --- 0.02255 0.02263 0.02273 0.02283 0.02296 Eigenvalues --- 0.02302 0.02387 0.02479 0.02527 0.02571 Eigenvalues --- 0.03019 0.03605 0.04418 0.04571 0.05104 Eigenvalues --- 0.05377 0.05550 0.05613 0.05748 0.05879 Eigenvalues --- 0.06893 0.08030 0.08554 0.09569 0.12743 Eigenvalues --- 0.15678 0.15963 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16019 0.16048 0.16378 0.17559 Eigenvalues --- 0.18665 0.19281 0.20762 0.21965 0.22038 Eigenvalues --- 0.22342 0.22910 0.22971 0.23438 0.23653 Eigenvalues --- 0.23827 0.24230 0.24609 0.24934 0.24994 Eigenvalues --- 0.25000 0.25012 0.25188 0.25543 0.25884 Eigenvalues --- 0.26190 0.27734 0.28979 0.29577 0.30131 Eigenvalues --- 0.30713 0.32830 0.33617 0.34560 0.34678 Eigenvalues --- 0.34692 0.34717 0.34962 0.35028 0.35406 Eigenvalues --- 0.35481 0.35533 0.35551 0.35579 0.35618 Eigenvalues --- 0.35656 0.35837 0.35925 0.36100 0.36348 Eigenvalues --- 0.38420 0.40034 0.40381 0.42186 0.42795 Eigenvalues --- 0.43285 0.43481 0.44342 0.46080 0.46447 Eigenvalues --- 0.46980 0.47085 0.47210 0.47326 0.47503 Eigenvalues --- 0.48241 0.48529 0.48586 0.50548 0.52354 Eigenvalues --- 0.52551 0.53332 0.54114 0.55971 0.60200 Eigenvalues --- 0.64567 0.65316 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.23606316D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79511 0.10773 0.34027 -0.07755 -0.09537 RFO-DIIS coefs: -0.02624 -0.00729 -0.01965 -0.01701 Iteration 1 RMS(Cart)= 0.00138863 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27768 0.00001 -0.00026 0.00022 -0.00004 3.27763 R2 3.24727 -0.00001 0.00007 -0.00011 -0.00004 3.24723 R3 2.56416 -0.00002 0.00004 -0.00004 -0.00000 2.56416 R4 2.54437 0.00002 0.00001 -0.00001 -0.00000 2.54437 R5 2.65941 0.00007 -0.00004 0.00009 0.00005 2.65946 R6 1.84702 -0.00001 0.00012 -0.00014 -0.00002 1.84701 R7 2.55596 -0.00005 -0.00003 -0.00006 -0.00009 2.55587 R8 2.53878 0.00004 -0.00003 0.00010 0.00007 2.53885 R9 2.73859 0.00004 -0.00015 0.00024 0.00009 2.73868 R10 2.48985 -0.00002 0.00004 -0.00005 -0.00001 2.48984 R11 2.56682 0.00005 -0.00009 0.00016 0.00006 2.56688 R12 2.49370 -0.00004 -0.00003 -0.00001 -0.00004 2.49366 R13 2.45792 0.00004 0.00003 0.00005 0.00008 2.45799 R14 2.61099 -0.00000 -0.00007 0.00006 -0.00002 2.61097 R15 2.18715 0.00008 -0.00006 0.00011 0.00005 2.18720 R16 2.04295 -0.00001 -0.00000 -0.00001 -0.00001 2.04293 R17 2.04162 -0.00001 0.00004 -0.00007 -0.00003 2.04160 R18 2.93220 0.00003 -0.00026 0.00037 0.00011 2.93231 R19 2.05919 -0.00002 0.00009 -0.00015 -0.00006 2.05913 R20 2.05846 -0.00002 0.00011 -0.00015 -0.00004 2.05842 R21 2.95367 0.00007 -0.00030 0.00051 0.00022 2.95389 R22 2.88272 0.00001 -0.00011 0.00023 0.00012 2.88284 R23 2.90108 -0.00000 0.00001 -0.00000 0.00001 2.90110 R24 2.84780 -0.00002 -0.00012 0.00007 -0.00004 2.84775 R25 2.06313 -0.00003 0.00011 -0.00019 -0.00008 2.06304 R26 2.06227 -0.00000 0.00001 -0.00002 -0.00000 2.06227 R27 2.06329 -0.00001 0.00006 -0.00011 -0.00005 2.06325 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 2.03958 -0.00000 -0.00002 0.00003 0.00001 2.03959 R31 2.78453 0.00003 -0.00002 0.00006 0.00004 2.78458 R32 2.70986 -0.00004 0.00014 -0.00024 -0.00010 2.70976 R33 2.64391 0.00003 -0.00012 0.00021 0.00009 2.64400 R34 2.64242 0.00005 -0.00017 0.00029 0.00012 2.64254 R35 2.61454 0.00000 0.00005 -0.00008 -0.00003 2.61451 R36 2.04825 -0.00001 0.00003 -0.00006 -0.00003 2.04822 R37 2.64227 0.00004 -0.00015 0.00026 0.00011 2.64238 R38 2.04779 -0.00001 -0.00000 0.00000 -0.00000 2.04779 R39 2.64076 0.00002 -0.00009 0.00014 0.00006 2.64082 R40 2.61625 -0.00000 0.00007 -0.00010 -0.00003 2.61621 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 2.63151 0.00002 -0.00005 0.00007 0.00002 2.63153 R44 2.63197 -0.00003 0.00000 -0.00002 -0.00001 2.63195 R45 2.61469 -0.00000 -0.00001 0.00004 0.00003 2.61472 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04327 R47 2.61323 0.00002 -0.00007 0.00010 0.00004 2.61326 R48 2.62504 -0.00002 0.00008 -0.00011 -0.00004 2.62500 R49 2.04675 0.00001 -0.00003 0.00005 0.00002 2.04677 R50 2.61189 0.00001 -0.00002 0.00002 -0.00001 2.61188 R51 2.04720 -0.00001 0.00002 -0.00003 -0.00001 2.04718 A1 1.56257 -0.00002 -0.00002 0.00001 -0.00001 1.56257 A2 1.86224 0.00005 0.00016 -0.00001 0.00015 1.86239 A3 1.90962 0.00005 0.00003 0.00007 0.00010 1.90972 A4 2.11343 -0.00005 0.00034 -0.00032 0.00001 2.11344 A5 2.25981 0.00001 -0.00034 0.00025 -0.00009 2.25972 A6 1.79175 -0.00007 -0.00006 -0.00008 -0.00014 1.79160 A7 1.78815 -0.00006 -0.00000 -0.00012 -0.00012 1.78803 A8 1.96046 -0.00003 0.00008 -0.00019 -0.00011 1.96035 A9 2.00612 0.00008 0.00004 0.00012 0.00016 2.00628 A10 2.12473 -0.00004 -0.00002 -0.00010 -0.00012 2.12461 A11 2.15230 -0.00003 -0.00002 -0.00002 -0.00004 2.15227 A12 1.92914 0.00000 -0.00000 0.00001 0.00000 1.92914 A13 2.14596 -0.00002 0.00015 -0.00022 -0.00008 2.14588 A14 2.20805 0.00001 -0.00014 0.00021 0.00007 2.20812 A15 1.96759 -0.00001 0.00016 -0.00015 0.00001 1.96759 A16 1.89735 0.00000 -0.00039 0.00040 0.00001 1.89736 A17 1.85703 0.00001 0.00011 0.00008 0.00020 1.85722 A18 1.92705 0.00001 -0.00012 0.00013 0.00001 1.92706 A19 1.91583 0.00000 0.00003 -0.00008 -0.00005 1.91578 A20 1.89657 -0.00001 0.00023 -0.00040 -0.00017 1.89640 A21 1.91494 0.00001 -0.00004 0.00005 0.00001 1.91495 A22 1.92466 -0.00001 0.00018 -0.00028 -0.00010 1.92456 A23 1.86984 0.00002 0.00010 0.00008 0.00018 1.87002 A24 1.91175 0.00001 -0.00022 0.00026 0.00004 1.91179 A25 1.91433 -0.00003 0.00008 -0.00019 -0.00011 1.91421 A26 1.92796 0.00000 -0.00009 0.00007 -0.00002 1.92794 A27 1.94786 -0.00001 0.00020 -0.00030 -0.00010 1.94776 A28 1.93308 -0.00004 -0.00002 -0.00029 -0.00031 1.93278 A29 1.88215 0.00003 -0.00025 0.00054 0.00029 1.88244 A30 1.90767 0.00004 -0.00034 0.00054 0.00019 1.90787 A31 1.90148 -0.00002 0.00017 -0.00021 -0.00004 1.90144 A32 1.89033 -0.00001 0.00025 -0.00028 -0.00003 1.89030 A33 1.92365 0.00003 -0.00009 0.00020 0.00011 1.92376 A34 1.92588 -0.00001 0.00008 -0.00016 -0.00008 1.92580 A35 1.93380 -0.00002 0.00006 -0.00010 -0.00004 1.93376 A36 1.89588 -0.00000 -0.00004 0.00004 -0.00000 1.89588 A37 1.89556 0.00000 -0.00007 0.00011 0.00004 1.89561 A38 1.88811 0.00000 0.00006 -0.00009 -0.00003 1.88808 A39 1.98327 0.00002 0.00003 0.00004 0.00007 1.98334 A40 2.14214 -0.00001 0.00033 -0.00012 0.00020 2.14234 A41 2.15740 -0.00001 -0.00036 0.00008 -0.00028 2.15712 A42 1.92815 0.00002 0.00005 -0.00006 -0.00001 1.92814 A43 2.10941 -0.00001 -0.00007 0.00003 -0.00004 2.10937 A44 2.24543 -0.00001 0.00000 0.00003 0.00003 2.24546 A45 1.99022 0.00000 -0.00014 0.00021 0.00007 1.99030 A46 2.08640 0.00001 0.00006 -0.00008 -0.00002 2.08638 A47 2.20648 -0.00001 0.00008 -0.00013 -0.00005 2.20644 A48 2.11235 -0.00000 0.00002 -0.00004 -0.00002 2.11233 A49 2.09408 0.00000 0.00007 -0.00011 -0.00003 2.09405 A50 2.07675 0.00000 -0.00009 0.00015 0.00006 2.07681 A51 2.10756 -0.00001 0.00006 -0.00010 -0.00004 2.10752 A52 2.09801 0.00001 -0.00010 0.00016 0.00006 2.09807 A53 2.07749 -0.00000 0.00004 -0.00006 -0.00002 2.07747 A54 2.08949 -0.00001 0.00009 -0.00016 -0.00007 2.08942 A55 2.09926 -0.00001 0.00008 -0.00014 -0.00005 2.09921 A56 2.09440 0.00002 -0.00018 0.00030 0.00012 2.09452 A57 2.09324 -0.00000 0.00009 -0.00014 -0.00005 2.09318 A58 2.09439 -0.00003 0.00012 -0.00021 -0.00010 2.09430 A59 2.09555 0.00003 -0.00021 0.00036 0.00015 2.09570 A60 2.08966 -0.00003 0.00016 -0.00027 -0.00011 2.08955 A61 2.09409 0.00002 -0.00018 0.00030 0.00012 2.09421 A62 2.09943 0.00000 0.00002 -0.00004 -0.00001 2.09942 A63 2.10731 0.00001 -0.00001 0.00002 0.00001 2.10732 A64 2.08393 -0.00000 -0.00005 0.00007 0.00003 2.08396 A65 2.09191 -0.00001 0.00006 -0.00010 -0.00004 2.09188 A66 2.10599 0.00003 -0.00000 0.00007 0.00007 2.10606 A67 2.13521 -0.00002 -0.00009 0.00009 -0.00000 2.13521 A68 2.04188 -0.00001 0.00009 -0.00015 -0.00006 2.04182 A69 2.09169 0.00001 -0.00007 0.00012 0.00005 2.09174 A70 2.09066 0.00000 -0.00000 -0.00001 -0.00001 2.09065 A71 2.10083 -0.00001 0.00008 -0.00011 -0.00003 2.10080 A72 2.06794 -0.00000 -0.00002 0.00002 0.00000 2.06795 A73 2.07457 0.00002 -0.00006 0.00011 0.00005 2.07462 A74 2.14067 -0.00002 0.00008 -0.00013 -0.00006 2.14062 A75 2.06126 0.00001 -0.00005 0.00010 0.00004 2.06130 A76 2.09980 -0.00001 0.00004 -0.00007 -0.00003 2.09978 A77 2.12212 -0.00000 0.00001 -0.00003 -0.00001 2.12211 A78 2.07938 -0.00001 0.00003 -0.00007 -0.00004 2.07934 A79 2.12242 -0.00000 0.00002 -0.00003 -0.00001 2.12241 A80 2.08139 0.00001 -0.00005 0.00010 0.00005 2.08144 A81 2.07799 -0.00002 -0.00002 -0.00003 -0.00005 2.07794 A82 2.05370 0.00001 0.00009 -0.00012 -0.00002 2.05368 A83 2.15149 0.00002 -0.00007 0.00014 0.00007 2.15156 A84 3.14227 -0.00007 0.00033 -0.00110 -0.00077 3.14150 A85 3.14098 0.00006 0.00046 0.00156 0.00202 3.14300 D1 -0.00082 0.00006 0.00090 0.00060 0.00150 0.00068 D2 3.11258 0.00004 0.00034 0.00064 0.00099 3.11356 D3 0.00809 -0.00006 -0.00090 -0.00065 -0.00156 0.00653 D4 -3.11418 -0.00002 -0.00037 -0.00013 -0.00049 -3.11467 D5 1.27246 0.00001 0.00142 -0.00064 0.00079 1.27324 D6 -0.83477 -0.00000 0.00160 -0.00081 0.00079 -0.83398 D7 -2.93368 -0.00001 0.00155 -0.00079 0.00076 -2.93292 D8 0.00106 -0.00000 -0.00012 0.00002 -0.00010 0.00096 D9 3.11768 0.00000 0.00060 0.00002 0.00063 3.11831 D10 -0.00162 0.00000 0.00015 0.00003 0.00018 -0.00145 D11 -3.13416 0.00001 -0.00026 0.00038 0.00011 -3.13405 D12 -3.11551 -0.00000 -0.00068 0.00004 -0.00063 -3.11614 D13 0.03514 0.00000 -0.00108 0.00039 -0.00069 0.03445 D14 -1.56120 0.00001 0.00039 0.00084 0.00122 -1.55997 D15 2.57938 0.00000 0.00072 0.00048 0.00120 2.58058 D16 0.53967 0.00001 0.00059 0.00070 0.00129 0.54097 D17 1.54988 0.00001 0.00128 0.00083 0.00211 1.55199 D18 -0.59273 0.00001 0.00162 0.00047 0.00209 -0.59065 D19 -2.63244 0.00002 0.00149 0.00069 0.00218 -2.63025 D20 -0.00020 -0.00000 0.00006 -0.00006 -0.00000 -0.00020 D21 3.13422 0.00000 0.00007 0.00005 0.00012 3.13435 D22 -0.00074 0.00000 0.00002 0.00008 0.00010 -0.00063 D23 -3.13503 -0.00000 0.00001 -0.00004 -0.00002 -3.13505 D24 0.00139 -0.00000 -0.00010 -0.00006 -0.00016 0.00123 D25 3.13353 -0.00001 0.00033 -0.00043 -0.00010 3.13343 D26 -0.00668 -0.00004 -0.00063 -0.00037 -0.00100 -0.00768 D27 -3.11980 -0.00002 -0.00008 -0.00041 -0.00049 -3.12029 D28 0.01328 -0.00001 -0.00009 -0.00015 -0.00024 0.01304 D29 -3.14061 0.00000 0.00025 -0.00003 0.00022 -3.14040 D30 0.92662 0.00001 0.00083 -0.00033 0.00049 0.92711 D31 3.04164 0.00001 0.00089 -0.00049 0.00040 3.04204 D32 -1.12283 -0.00000 0.00069 -0.00035 0.00033 -1.12250 D33 3.05252 0.00001 0.00034 0.00018 0.00052 3.05304 D34 -1.11564 0.00001 0.00040 0.00002 0.00042 -1.11521 D35 1.00307 -0.00000 0.00020 0.00016 0.00036 1.00343 D36 -1.14016 -0.00000 0.00056 -0.00029 0.00028 -1.13988 D37 0.97487 -0.00000 0.00063 -0.00044 0.00018 0.97505 D38 3.09357 -0.00001 0.00043 -0.00031 0.00012 3.09369 D39 -1.05621 -0.00001 0.00061 -0.00008 0.00053 -1.05568 D40 1.07353 0.00001 0.00030 0.00019 0.00049 1.07402 D41 3.13914 -0.00001 0.00044 0.00001 0.00046 3.13960 D42 3.11784 -0.00002 0.00069 -0.00013 0.00056 3.11840 D43 -1.03561 0.00000 0.00038 0.00014 0.00052 -1.03509 D44 1.03000 -0.00001 0.00052 -0.00003 0.00048 1.03049 D45 1.00737 0.00001 0.00079 -0.00011 0.00068 1.00805 D46 3.13710 0.00003 0.00048 0.00016 0.00064 3.13775 D47 -1.08047 0.00001 0.00062 -0.00001 0.00061 -1.07986 D48 -0.00979 0.00000 0.00023 0.00031 0.00054 -0.00925 D49 -3.13592 0.00000 0.00055 -0.00017 0.00038 -3.13553 D50 2.06765 0.00000 0.00028 0.00031 0.00059 2.06824 D51 -1.05847 0.00001 0.00060 -0.00017 0.00044 -1.05804 D52 -2.10660 0.00000 0.00000 0.00056 0.00056 -2.10604 D53 1.05046 0.00000 0.00032 0.00008 0.00040 1.05086 D54 1.00325 -0.00001 -0.00057 0.00069 0.00011 1.00336 D55 3.09713 -0.00001 -0.00063 0.00076 0.00013 3.09726 D56 -1.09534 -0.00002 -0.00045 0.00047 0.00002 -1.09532 D57 -1.14107 0.00001 -0.00044 0.00088 0.00044 -1.14063 D58 0.95282 0.00001 -0.00050 0.00096 0.00046 0.95327 D59 3.04354 0.00000 -0.00033 0.00067 0.00034 3.04388 D60 3.07962 0.00001 -0.00065 0.00104 0.00039 3.08001 D61 -1.10968 0.00001 -0.00070 0.00111 0.00041 -1.10927 D62 0.98104 0.00000 -0.00053 0.00082 0.00029 0.98133 D63 2.38895 0.00001 -0.00081 -0.00001 -0.00082 2.38813 D64 -0.78366 -0.00001 -0.00141 0.00003 -0.00138 -0.78504 D65 -1.74114 0.00001 -0.00080 -0.00022 -0.00102 -1.74217 D66 1.36943 -0.00002 -0.00140 -0.00018 -0.00158 1.36785 D67 0.32831 0.00001 -0.00064 -0.00034 -0.00098 0.32733 D68 -2.84430 -0.00002 -0.00124 -0.00029 -0.00154 -2.84583 D69 -0.01362 0.00005 0.00076 0.00060 0.00136 -0.01226 D70 3.14127 0.00004 0.00039 0.00047 0.00086 -3.14105 D71 3.10672 0.00001 0.00017 0.00002 0.00019 3.10691 D72 -0.02157 -0.00001 -0.00020 -0.00011 -0.00031 -0.02188 D73 2.84252 -0.00001 -0.00024 0.00033 0.00009 2.84261 D74 -0.30070 -0.00001 -0.00021 0.00033 0.00012 -0.30058 D75 -0.31304 0.00001 0.00015 0.00046 0.00061 -0.31243 D76 2.82693 0.00001 0.00018 0.00047 0.00064 2.82757 D77 3.12972 0.00000 0.00005 -0.00005 -0.00000 3.12972 D78 -0.02953 0.00000 -0.00008 0.00017 0.00010 -0.02943 D79 -0.01026 -0.00000 0.00002 -0.00005 -0.00004 -0.01029 D80 3.11368 0.00000 -0.00011 0.00017 0.00006 3.11374 D81 -3.13293 -0.00000 -0.00003 0.00001 -0.00002 -3.13295 D82 0.00073 -0.00000 0.00003 -0.00009 -0.00006 0.00066 D83 0.00707 0.00000 -0.00000 0.00002 0.00001 0.00708 D84 3.14072 -0.00000 0.00006 -0.00009 -0.00003 3.14069 D85 0.00658 0.00000 -0.00002 0.00008 0.00006 0.00664 D86 3.13912 0.00000 -0.00007 0.00012 0.00006 3.13918 D87 -3.11756 -0.00000 0.00010 -0.00014 -0.00004 -3.11760 D88 0.01498 -0.00000 0.00006 -0.00010 -0.00004 0.01494 D89 3.13849 -0.00000 -0.00003 -0.00005 -0.00009 3.13840 D90 0.00039 -0.00000 0.00002 -0.00008 -0.00006 0.00033 D91 0.00592 -0.00000 0.00001 -0.00009 -0.00008 0.00584 D92 -3.13218 -0.00000 0.00006 -0.00012 -0.00006 -3.13224 D93 3.14156 0.00000 0.00005 0.00002 0.00006 -3.14156 D94 0.00339 0.00000 -0.00002 0.00010 0.00008 0.00347 D95 -0.00353 0.00000 -0.00000 0.00004 0.00004 -0.00349 D96 3.14148 0.00000 -0.00007 0.00012 0.00006 3.14154 D97 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00027 D98 -3.13388 0.00000 -0.00007 0.00009 0.00003 -3.13385 D99 3.13790 -0.00000 0.00006 -0.00009 -0.00003 3.13787 D100 0.00428 0.00000 -0.00000 0.00001 0.00001 0.00429 D101 -3.12669 -0.00000 0.00004 -0.00016 -0.00012 -3.12681 D102 0.01492 0.00000 -0.00004 0.00006 0.00002 0.01495 D103 0.00024 -0.00000 -0.00027 0.00029 0.00003 0.00027 D104 -3.14134 0.00000 -0.00034 0.00052 0.00017 -3.14117 D105 -0.01180 0.00001 -0.00028 0.00064 0.00036 -0.01144 D106 3.12675 0.00000 0.00007 0.00001 0.00008 3.12683 D107 -3.13846 0.00001 0.00003 0.00018 0.00021 -3.13825 D108 0.00009 0.00000 0.00038 -0.00046 -0.00007 0.00002 D109 3.14082 0.00000 0.00008 -0.00007 0.00001 3.14083 D110 -0.00034 -0.00000 0.00001 -0.00002 -0.00000 -0.00034 D111 -0.00079 -0.00000 0.00016 -0.00029 -0.00013 -0.00092 D112 3.14124 -0.00001 0.00009 -0.00024 -0.00015 3.14109 D113 -3.14106 0.00000 0.00008 -0.00007 0.00000 -3.14105 D114 0.00062 -0.00000 -0.00000 -0.00003 -0.00003 0.00059 D115 0.00010 0.00000 0.00014 -0.00012 0.00002 0.00012 D116 -3.14141 0.00000 0.00007 -0.00008 -0.00001 -3.14143 D117 0.00023 -0.00000 -0.00003 -0.00003 -0.00006 0.00016 D118 -3.14089 -0.00000 -0.00003 -0.00007 -0.00010 -3.14098 D119 -3.14145 -0.00000 0.00004 -0.00007 -0.00003 -3.14147 D120 0.00062 -0.00000 0.00005 -0.00011 -0.00006 0.00056 D121 3.13826 -0.00000 0.00012 -0.00030 -0.00018 3.13808 D122 -0.00033 0.00000 -0.00024 0.00033 0.00009 -0.00024 D123 -0.00380 -0.00000 0.00011 -0.00026 -0.00015 -0.00395 D124 3.14079 0.00000 -0.00024 0.00037 0.00012 3.14092 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.007457 0.000006 NO RMS Displacement 0.001389 0.000004 NO Predicted change in Energy=-5.894906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979063 7.924182 6.673127 2 9 0 -1.988230 10.820847 2.821849 3 9 0 2.367750 9.374207 -0.054371 4 8 0 1.083792 8.418130 4.470918 5 7 0 1.125843 11.196931 5.090084 6 7 0 2.142866 10.918162 5.936980 7 7 0 2.702748 12.621820 4.567629 8 7 0 -0.492831 7.381783 6.489592 9 7 0 3.770629 4.256961 11.989302 10 6 0 3.060290 11.795918 5.585042 11 6 0 1.480772 12.211943 4.284620 12 6 0 -0.102184 10.427795 5.116422 13 6 0 -0.055559 9.191333 4.180047 14 6 0 -1.351893 8.339666 4.373846 15 6 0 -1.370114 7.118550 3.443596 16 6 0 -1.479270 7.879322 5.803114 17 6 0 -2.194389 7.226868 8.033570 18 6 0 -0.874871 7.012158 7.764905 19 6 0 2.986712 4.725025 11.277966 20 6 0 0.121089 6.429911 8.681614 21 6 0 -0.114001 6.372270 10.059661 22 6 0 0.819063 5.811680 10.913656 23 6 0 2.014724 5.303492 10.396602 24 6 0 2.264856 5.362675 9.022983 25 6 0 1.322519 5.922409 8.177185 26 6 0 0.069897 9.649333 2.730308 27 6 0 1.178784 9.293982 1.966580 28 6 0 1.283628 9.733365 0.658744 29 6 0 0.321593 10.524680 0.058191 30 6 0 -0.789985 10.886362 0.808626 31 6 0 -0.892220 10.446465 2.114907 32 1 0 4.018601 11.847327 6.082756 33 1 0 0.826239 12.617035 3.526544 34 1 0 0.910358 7.971647 5.322899 35 1 0 -2.208146 8.975563 4.140805 36 1 0 -2.744614 7.000296 8.934021 37 1 0 -1.027048 6.783097 10.474810 38 1 0 0.630003 5.773085 11.979985 39 1 0 3.192071 4.968418 8.623720 40 1 0 1.510977 5.962868 7.111650 41 1 0 1.953221 8.675821 2.399284 42 1 0 0.442204 10.847152 -0.968735 43 1 0 -1.577926 11.503955 0.394723 44 1 0 -0.929863 11.081266 4.842106 45 1 0 -0.240594 10.104210 6.147269 46 1 0 -0.488044 6.499604 3.616234 47 1 0 -2.261116 6.514833 3.627225 48 1 0 -1.378632 7.428605 2.397372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.919834 0.000000 3 F 8.714942 5.416638 0.000000 4 O 4.647634 4.234360 4.800091 0.000000 5 N 5.483354 3.870888 5.597327 2.847257 0.000000 6 N 5.978293 5.174888 6.191176 3.085635 1.352510 7 N 7.667066 5.319448 5.658808 4.505706 2.188584 8 N 2.551319 5.245543 7.414589 2.763114 4.374252 9 N 9.341765 12.660619 13.160712 9.003362 10.136928 10 C 7.255898 5.837256 6.176348 4.069063 2.084672 11 C 6.631741 4.013580 5.259879 3.819073 1.343501 12 C 4.119205 2.996119 5.826467 2.421151 1.449245 13 C 4.045738 2.869711 4.882230 1.407327 2.499260 14 C 2.847280 2.994976 5.874957 2.438881 3.849173 15 C 3.696976 3.804687 5.594228 2.960735 5.057065 16 C 1.734450 4.218951 7.165499 2.938426 4.278031 17 C 1.718361 6.334131 9.530947 4.985786 5.953943 18 C 2.539958 6.338729 8.788341 4.082091 5.354423 19 C 8.187162 11.550542 12.264578 7.974712 9.145397 20 C 3.984696 7.620131 9.488614 4.754974 6.052528 21 C 4.699534 8.699913 10.838097 6.070774 7.036424 22 C 6.072109 9.922197 11.635620 6.955037 7.937824 23 C 6.757972 10.190277 11.221327 6.758797 7.980092 24 C 6.291409 9.291633 9.924784 5.608210 7.127664 25 C 4.977237 7.977179 8.986987 4.474599 6.114692 26 C 5.274290 2.369960 3.620809 2.360841 3.013075 27 C 6.427724 3.618395 2.346128 2.654779 3.657908 28 C 7.590553 4.070221 1.346420 4.037629 4.669443 29 C 7.836728 3.613974 2.350109 4.948804 5.139911 30 C 6.925240 2.343747 3.605920 4.797457 4.700822 31 C 5.611970 1.356896 4.059915 3.683688 3.672527 32 H 8.044061 6.911526 6.819528 4.792757 3.126734 33 H 6.812062 3.412349 5.071010 4.311494 2.133334 34 H 4.117398 4.772317 5.745102 0.977393 3.240848 35 H 2.848222 2.278834 6.220711 3.355080 4.117169 36 H 2.453603 7.247577 10.609567 6.048655 6.882444 37 H 4.423260 8.706039 11.362313 6.570822 7.287808 38 H 6.768701 10.779912 12.681229 7.974226 8.782636 39 H 7.115072 9.733866 9.767280 5.795784 7.453205 40 H 4.919300 7.365243 7.982678 3.631014 5.624097 41 H 6.569485 4.507187 2.584569 2.261411 3.779015 42 H 8.868308 4.502913 2.591014 5.991795 6.107290 43 H 7.361815 2.554589 4.506204 5.763890 5.426882 44 H 4.185575 2.295517 6.145225 3.359298 2.073836 45 H 3.539529 3.824424 6.767325 2.721583 2.044218 46 H 4.192755 4.642709 5.467380 2.623337 5.180902 47 H 3.432088 4.389174 6.569365 3.939894 5.960996 48 H 4.592283 3.472621 4.881781 3.367831 5.265299 6 7 8 9 10 6 N 0.000000 7 N 2.256333 0.000000 8 N 4.445026 6.431458 0.000000 9 N 9.146137 11.233542 7.628134 0.000000 10 C 1.317567 1.358337 5.738246 9.917410 0.000000 11 C 2.200575 1.319591 5.664579 11.308727 2.087834 12 C 2.440087 3.603132 3.363984 10.015706 3.477442 13 C 3.301791 4.418905 2.966424 9.998610 4.297254 14 C 4.615774 5.900382 2.476269 10.045092 5.734111 15 C 5.744132 6.938129 3.180724 10.375212 6.789112 16 C 4.729941 6.442591 1.300715 8.885486 5.999574 17 C 6.069029 8.068469 2.302860 7.749168 7.381270 18 C 5.263546 7.381750 1.381666 6.856918 6.566708 19 C 8.221505 10.366707 6.487998 1.157415 9.078123 20 C 5.636044 7.869534 2.467371 5.383462 6.857237 21 C 6.538737 8.783698 3.729346 4.825806 7.714551 22 C 7.252304 9.497281 4.874283 3.505126 8.320357 23 C 7.171413 9.381270 5.086439 2.591355 8.148369 24 C 6.356236 8.528605 4.254375 3.505568 7.337491 25 C 5.536158 7.734083 2.876324 4.826924 6.651103 26 C 4.023665 4.375310 4.426134 11.335876 4.658303 27 C 4.396760 4.490259 5.187335 11.512785 4.784664 28 C 5.477391 5.063246 6.533340 12.828006 5.628416 29 C 6.167012 5.513886 7.204444 13.911563 6.297824 30 C 5.907846 5.416743 6.681597 13.775183 6.202101 31 C 4.903314 4.865369 5.356273 12.552124 5.430027 32 H 2.098328 2.151027 6.360788 9.620938 1.081074 33 H 3.229532 2.145965 6.158527 12.254736 3.146844 34 H 3.252403 5.040556 1.917825 8.149907 4.394994 35 H 5.092273 6.131415 3.316510 10.936629 6.147897 36 H 6.944018 8.963295 3.345339 7.701235 8.240786 37 H 6.909343 9.104771 4.065190 5.629632 8.108301 38 H 8.079510 10.302643 5.830359 3.487441 9.114610 39 H 6.612024 8.675591 4.894623 3.488273 7.474335 40 H 5.131673 7.227309 2.532889 5.639826 6.225381 41 H 4.192774 4.564474 4.938454 10.714371 4.594525 42 H 7.112397 6.237855 8.277059 14.913744 7.120851 43 H 6.701050 6.081689 7.437551 14.681970 6.966901 44 H 3.266039 3.955314 4.073251 10.942951 4.121165 45 H 2.527374 4.182928 2.755434 9.187469 3.751508 46 H 5.641915 6.969063 3.005736 9.657848 6.672168 47 H 6.642238 7.925881 3.474417 10.554822 7.748565 48 H 6.091534 6.952494 4.187255 11.339284 6.995620 11 12 13 14 15 11 C 0.000000 12 C 2.526030 0.000000 13 C 3.390477 1.551712 0.000000 14 C 4.798592 2.544303 1.563131 0.000000 15 C 5.897247 3.918813 2.562585 1.535194 0.000000 16 C 5.462534 2.977017 2.526395 1.506966 2.481535 17 C 7.239641 4.809678 4.825282 3.916848 4.664657 18 C 6.685746 4.390681 4.274491 3.672752 4.350896 19 C 10.355128 8.945808 8.920973 8.919417 9.278375 20 C 7.390141 5.361298 5.284009 4.936973 5.489512 21 C 8.366371 6.393984 6.520766 6.142598 6.775475 22 C 9.238255 7.467606 7.584755 7.339815 7.893175 23 C 9.239487 7.656375 7.618854 7.538306 7.943290 24 C 8.365366 6.820523 6.595223 6.599835 6.886630 25 C 7.398334 5.629969 5.344350 5.240324 5.575652 26 C 3.312616 2.515782 1.525532 2.537308 2.997878 27 C 3.738851 3.584399 2.536450 3.620771 3.662099 28 C 4.396498 4.719492 3.806153 4.763439 4.651345 29 C 4.696090 5.076877 4.348535 5.118567 5.091617 30 C 4.358444 4.386395 3.844345 4.417261 4.634223 31 C 3.668196 3.103804 2.557375 3.122933 3.615082 32 H 3.131583 4.464273 5.222393 6.638243 7.639682 33 H 1.080367 2.860499 3.597231 4.874225 5.921502 34 H 4.402671 2.664684 1.930476 2.480709 3.075729 35 H 4.909476 2.737861 2.163730 1.091715 2.153345 36 H 8.162847 5.770983 5.884889 4.952653 5.661095 37 H 8.606973 6.546107 6.809363 6.304775 7.047566 38 H 10.069823 8.325318 8.543620 8.268530 8.870213 39 H 8.615393 7.277229 6.937315 7.076323 7.229819 40 H 6.858859 5.149641 4.633715 4.619606 4.805300 41 H 4.035079 3.831050 2.733508 3.864670 3.815788 42 H 5.526212 6.123835 5.431341 6.168423 6.054390 43 H 4.998818 5.062646 4.689830 5.088933 5.345146 44 H 2.720364 1.089645 2.185080 2.813138 4.225253 45 H 3.297741 1.089270 2.176590 2.737449 4.183279 46 H 6.078963 4.222575 2.783942 2.169340 1.091304 47 H 6.847697 4.710623 3.511943 2.171207 1.091823 48 H 5.883725 4.244726 2.834725 2.176510 1.091234 16 17 18 19 20 16 C 0.000000 17 C 2.431465 0.000000 18 C 2.228429 1.363601 0.000000 19 C 7.737480 6.605235 5.699509 0.000000 20 C 3.598292 2.533088 1.473534 4.226048 0.000000 21 C 4.717346 3.027110 2.500857 3.716464 1.399144 22 C 5.972866 4.402107 3.771631 2.451988 2.418965 23 C 6.320050 5.196146 4.265575 1.433941 2.792107 24 C 5.542522 4.933459 3.763169 2.452065 2.418939 25 C 4.161219 3.753782 2.487177 3.717272 1.398371 26 C 3.869754 6.254591 5.761462 10.286840 6.766487 27 C 4.877039 7.242902 6.560853 10.528338 7.376538 28 C 6.126633 8.530369 7.909590 11.863888 8.753899 29 C 6.576106 8.989572 8.553524 12.908223 9.548338 30 C 5.870461 8.219735 7.962818 12.721344 9.092521 31 C 4.531856 6.862362 6.611902 11.477920 7.764093 32 H 6.786004 7.984708 7.081988 8.875933 7.161918 33 H 5.739692 7.647965 7.229946 11.271025 8.084088 34 H 2.439150 4.188304 3.173493 7.093280 3.779003 35 H 2.120442 4.267521 4.332052 9.797585 5.703036 36 H 3.489464 1.079303 2.205201 6.596896 2.932797 37 H 4.819850 2.742129 2.723823 4.581592 2.158358 38 H 6.858499 5.066051 4.644012 2.673076 3.401421 39 H 6.184708 5.870504 4.631896 2.673281 3.401507 40 H 3.785055 4.022110 2.687010 4.590015 2.148187 41 H 4.899231 7.144740 6.289338 9.772814 6.918706 42 H 7.639242 10.054828 9.629036 13.926114 10.618115 43 H 6.511405 8.776416 8.659683 13.610099 9.864337 44 H 3.387894 5.161477 5.010330 9.857060 6.122207 45 H 2.569608 3.956582 3.546807 8.104023 4.478191 46 H 2.769223 4.790969 4.198073 8.597977 5.102350 47 H 2.684698 4.464003 4.391970 9.448648 5.588287 48 H 3.436910 5.698499 5.407182 10.258193 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383539 0.000000 23 C 2.405678 1.398287 0.000000 24 C 2.784411 2.422100 1.397461 0.000000 25 C 2.410327 2.784601 2.405830 1.384441 0.000000 26 C 8.030715 9.069511 9.024453 7.924080 6.717701 27 C 8.700900 9.607602 9.364192 8.150311 7.068224 28 C 10.081050 10.989025 10.723067 9.488216 8.429227 29 C 10.837973 11.844872 11.705138 10.525686 9.386204 30 C 10.315795 11.421605 11.443955 10.359480 9.132314 31 C 8.962355 10.090972 10.172855 9.139670 7.881838 32 H 7.929087 8.366820 8.089905 7.332890 6.838140 33 H 9.086405 10.044020 10.104361 9.214456 8.166565 34 H 5.103355 5.994194 5.837905 4.725677 3.537825 35 H 6.796722 8.065089 8.393553 7.542968 6.170875 36 H 2.929438 4.246358 5.260189 5.271101 4.275068 37 H 1.083873 2.131751 3.383448 3.868078 3.397105 38 H 2.144810 1.083646 2.155243 3.403680 3.868224 39 H 3.868183 3.403831 2.154421 1.083779 2.145861 40 H 3.391007 3.867409 3.388133 2.140504 1.082829 41 H 8.262029 9.054510 8.679486 7.412654 6.431424 42 H 11.914673 12.910818 12.742679 11.542789 10.424774 43 H 11.040303 12.198177 12.304083 11.266285 10.006646 44 H 7.075531 8.227454 8.538482 7.770987 6.542918 45 H 5.408346 6.501318 6.796336 6.085159 4.904217 46 H 6.455530 7.445411 7.325840 6.172844 4.941009 47 H 6.782820 7.941915 8.097816 7.136252 5.821988 48 H 7.837462 8.942674 8.945315 7.838482 6.555234 26 27 28 29 30 26 C 0.000000 27 C 1.392547 0.000000 28 C 2.402412 1.383649 0.000000 29 C 2.823082 2.427208 1.382879 0.000000 30 C 2.441822 2.784345 2.377338 1.389091 0.000000 31 C 1.392770 2.374716 2.713529 2.389465 1.382147 32 H 5.626931 5.614894 6.431860 7.191151 7.201555 33 H 3.164380 3.687879 4.092558 4.081923 3.604787 34 H 3.200396 3.617389 4.999732 5.880627 5.636079 35 H 2.762779 4.037319 4.989138 5.046492 4.094600 36 H 7.309236 8.318611 9.600865 10.030118 9.216513 37 H 8.330421 9.141128 10.507067 11.150078 10.503718 38 H 10.044678 10.628554 12.011725 12.837521 12.367749 39 H 8.148082 8.190321 9.475639 10.605658 10.580856 40 H 5.904481 6.138276 7.477188 8.483870 8.322459 41 H 2.145743 1.081254 2.143883 3.400177 3.865470 42 H 3.905931 3.401611 2.144109 1.083103 2.163062 43 H 3.407330 3.867062 3.375380 2.163425 1.083324 44 H 2.740373 3.988662 4.921067 4.976121 4.040608 45 H 3.461060 4.488793 5.708300 6.129414 5.423532 46 H 3.319180 3.648044 4.726815 5.432901 5.217036 47 H 4.007888 4.723804 5.633475 5.957118 5.405459 48 H 2.672212 3.194620 3.927134 4.236533 3.850545 31 32 33 34 35 31 C 0.000000 32 H 6.467024 0.000000 33 H 3.107602 4.161471 0.000000 34 H 4.434549 5.025879 4.981325 0.000000 35 H 2.828335 7.126751 4.779658 3.482852 0.000000 36 H 7.861791 8.795709 8.575521 5.229010 5.211947 37 H 9.128331 8.390181 9.260017 5.631019 6.805991 38 H 11.021679 9.119009 10.878365 7.016343 8.931052 39 H 9.436900 7.379637 9.491033 5.012087 8.081836 40 H 7.130599 6.478708 7.589452 2.756005 5.633305 41 H 3.363419 5.281308 4.251349 3.182915 4.521031 42 H 3.383797 7.969598 4.846390 6.933423 6.052652 43 H 2.132489 7.987036 4.102105 6.554058 4.563231 44 H 2.800358 5.158813 2.678281 3.645176 2.561214 45 H 4.098987 4.602538 3.784260 2.559707 3.028366 46 H 4.242058 7.415641 6.257663 2.652385 3.060113 47 H 4.429301 8.596509 6.839500 3.880188 2.514311 48 H 3.069832 7.889062 5.749460 3.754075 2.474011 36 37 38 39 40 36 H 0.000000 37 H 2.317593 0.000000 38 H 4.708714 2.455910 0.000000 39 H 6.282439 4.951823 4.298394 0.000000 40 H 4.744191 4.292457 4.951042 2.470094 0.000000 41 H 8.220695 8.813542 10.097852 7.350047 5.455464 42 H 11.091379 12.232332 13.908658 11.581730 9.502164 43 H 9.724387 11.144421 13.112441 11.540473 9.239160 44 H 6.057342 7.085975 9.031017 8.286003 6.107906 45 H 4.865222 5.511435 7.316909 6.655250 4.598776 46 H 5.798419 6.885561 8.469368 6.400211 4.062279 47 H 5.350843 6.963067 8.870026 7.556031 5.164743 48 H 6.691572 8.110814 9.929846 8.106248 5.720372 41 42 43 44 45 41 H 0.000000 42 H 4.282686 0.000000 43 H 4.948294 2.524150 0.000000 44 H 4.479478 5.975220 4.514186 0.000000 45 H 4.571707 7.187189 6.069557 1.770079 0.000000 46 H 3.489508 6.386585 6.050579 4.763359 4.411411 47 H 4.892683 6.870209 5.983908 4.909223 4.828742 48 H 3.557640 5.131528 4.545195 4.418150 4.745073 46 47 48 46 H 0.000000 47 H 1.773171 0.000000 48 H 1.772516 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): 0.2298534 0.0724738 0.0655001 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5183390493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000323 0.000383 -0.000503 Rot= 1.000000 -0.000014 0.000005 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 618. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864185 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 -0.000008372 0.000032199 0.000008525 2 9 0.000001440 -0.000014932 -0.000000564 3 9 0.000009143 -0.000003788 -0.000003461 4 8 0.000000880 -0.000016097 -0.000017527 5 7 0.000005151 0.000030930 -0.000018469 6 7 0.000005661 -0.000000114 0.000006229 7 7 0.000002509 0.000026383 -0.000014470 8 7 -0.000021346 -0.000008554 0.000019808 9 7 0.000035654 0.000029405 0.000018035 10 6 -0.000017307 -0.000037086 0.000014132 11 6 0.000017293 -0.000000928 0.000000160 12 6 -0.000006836 -0.000026162 0.000014474 13 6 0.000017676 0.000028335 -0.000017018 14 6 -0.000049632 -0.000033908 -0.000017693 15 6 0.000025571 0.000007652 -0.000002628 16 6 0.000023080 0.000000542 -0.000018609 17 6 0.000000819 -0.000017236 -0.000027412 18 6 0.000011890 0.000008756 0.000012881 19 6 -0.000055720 -0.000070310 -0.000024801 20 6 0.000002107 0.000001406 0.000005677 21 6 -0.000005291 -0.000003542 -0.000020774 22 6 0.000027702 -0.000009938 0.000011735 23 6 0.000007569 0.000035578 0.000006907 24 6 0.000017976 -0.000008939 0.000015097 25 6 -0.000019573 0.000006817 0.000001577 26 6 -0.000022204 0.000004478 0.000020902 27 6 -0.000005560 0.000010058 -0.000011462 28 6 0.000006681 -0.000001886 0.000019864 29 6 -0.000018653 -0.000001242 0.000004522 30 6 0.000004219 0.000004267 -0.000016183 31 6 0.000011515 -0.000004052 0.000035423 32 1 0.000000713 0.000000643 -0.000003105 33 1 -0.000009498 -0.000001164 0.000007253 34 1 0.000014136 0.000012250 0.000006678 35 1 -0.000003903 0.000000066 0.000001337 36 1 0.000002501 -0.000000699 -0.000003886 37 1 0.000002025 -0.000003818 -0.000003961 38 1 0.000004437 -0.000000599 -0.000006933 39 1 -0.000007447 0.000002788 0.000004348 40 1 -0.000008352 0.000000933 0.000001239 41 1 0.000007050 -0.000005988 -0.000003343 42 1 0.000000808 0.000002083 -0.000002293 43 1 0.000004278 0.000000819 0.000000799 44 1 0.000010669 0.000002104 -0.000006384 45 1 0.000001228 0.000014890 0.000001063 46 1 -0.000010807 -0.000002600 -0.000005395 47 1 -0.000009016 0.000001107 -0.000000782 48 1 -0.000002861 0.000009093 0.000008490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070310 RMS 0.000016103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080992 RMS 0.000010733 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= -3.77D-07 DEPred=-5.89D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 7.36D-03 DXMaxT set to 1.02D-01 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00302 0.00334 0.00737 0.00957 Eigenvalues --- 0.01044 0.01115 0.01291 0.01564 0.01612 Eigenvalues --- 0.01811 0.01817 0.01974 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 --- 0.03081 0.04418 0.04547 0.04806 0.05134 Eigenvalues --- 0.05402 0.05538 0.05616 0.05837 0.06020 Eigenvalues --- 0.06928 0.08031 0.08437 0.09601 0.12751 Eigenvalues --- 0.15642 0.15840 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16020 0.16137 0.16358 0.17327 Eigenvalues --- 0.18661 0.19250 0.20880 0.21950 0.22032 Eigenvalues --- 0.22352 0.22891 0.23197 0.23502 0.23718 Eigenvalues --- 0.23787 0.24357 0.24661 0.24932 0.24994 Eigenvalues --- 0.24996 0.25017 0.25189 0.25360 0.25851 Eigenvalues --- 0.26452 0.27769 0.28977 0.29638 0.30565 Eigenvalues --- 0.30762 0.32791 0.33567 0.34575 0.34645 Eigenvalues --- 0.34697 0.34747 0.34946 0.35045 0.35384 Eigenvalues --- 0.35467 0.35533 0.35576 0.35596 0.35614 Eigenvalues --- 0.35650 0.35838 0.35932 0.36100 0.36299 Eigenvalues --- 0.38347 0.40295 0.40460 0.42177 0.42796 Eigenvalues --- 0.43327 0.43510 0.44321 0.46079 0.46593 Eigenvalues --- 0.47034 0.47089 0.47239 0.47321 0.47689 Eigenvalues --- 0.48209 0.48571 0.49382 0.50529 0.52353 Eigenvalues --- 0.52440 0.53314 0.54070 0.55957 0.60227 Eigenvalues --- 0.64540 0.65046 1.29744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.19660405D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97751 0.30524 -0.07985 -0.09363 -0.07407 RFO-DIIS coefs: -0.06342 0.01516 0.00641 0.00342 0.00323 Iteration 1 RMS(Cart)= 0.00165808 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27763 0.00000 -0.00007 0.00004 -0.00002 3.27761 R2 3.24723 0.00000 0.00000 -0.00001 -0.00001 3.24722 R3 2.56416 -0.00001 0.00003 -0.00003 0.00001 2.56417 R4 2.54437 0.00001 -0.00005 0.00004 -0.00001 2.54435 R5 2.65946 0.00001 -0.00012 0.00012 0.00000 2.65947 R6 1.84701 -0.00000 -0.00001 -0.00001 -0.00002 1.84699 R7 2.55587 -0.00000 0.00003 -0.00007 -0.00004 2.55583 R8 2.53885 -0.00000 -0.00000 0.00004 0.00004 2.53888 R9 2.73868 0.00001 -0.00004 0.00006 0.00002 2.73870 R10 2.48984 -0.00002 0.00003 -0.00004 -0.00001 2.48983 R11 2.56688 0.00002 -0.00002 0.00007 0.00005 2.56693 R12 2.49366 -0.00000 0.00004 -0.00007 -0.00003 2.49364 R13 2.45799 0.00001 0.00005 0.00001 0.00005 2.45805 R14 2.61097 0.00000 -0.00000 -0.00001 -0.00001 2.61096 R15 2.18720 0.00002 -0.00000 0.00003 0.00003 2.18722 R16 2.04293 -0.00000 0.00002 -0.00003 -0.00001 2.04293 R17 2.04160 0.00000 0.00001 -0.00001 -0.00000 2.04159 R18 2.93231 0.00001 0.00001 0.00003 0.00005 2.93236 R19 2.05913 -0.00000 -0.00002 -0.00001 -0.00003 2.05910 R20 2.05842 -0.00000 0.00000 -0.00001 -0.00001 2.05841 R21 2.95389 0.00004 0.00006 0.00010 0.00015 2.95404 R22 2.88284 -0.00004 0.00010 -0.00013 -0.00003 2.88281 R23 2.90110 -0.00001 -0.00000 -0.00001 -0.00001 2.90108 R24 2.84775 0.00000 0.00007 -0.00010 -0.00003 2.84773 R25 2.06304 0.00000 -0.00001 -0.00002 -0.00003 2.06302 R26 2.06227 -0.00001 -0.00000 -0.00001 -0.00001 2.06225 R27 2.06325 0.00001 -0.00002 0.00002 -0.00001 2.06324 R28 2.06213 -0.00001 0.00003 -0.00003 -0.00001 2.06213 R29 2.57683 -0.00000 -0.00000 0.00001 0.00001 2.57684 R30 2.03959 -0.00000 0.00001 -0.00002 -0.00000 2.03958 R31 2.78458 0.00002 -0.00002 0.00006 0.00004 2.78462 R32 2.70976 -0.00000 -0.00002 -0.00002 -0.00004 2.70972 R33 2.64400 -0.00001 0.00003 -0.00001 0.00002 2.64402 R34 2.64254 -0.00002 0.00005 -0.00002 0.00002 2.64256 R35 2.61451 0.00002 -0.00005 0.00006 0.00001 2.61452 R36 2.04822 -0.00000 0.00000 -0.00002 -0.00002 2.04821 R37 2.64238 -0.00002 0.00006 -0.00004 0.00002 2.64240 R38 2.04779 -0.00001 0.00001 -0.00002 -0.00001 2.04778 R39 2.64082 -0.00001 0.00002 -0.00001 0.00001 2.64083 R40 2.61621 0.00002 -0.00004 0.00006 0.00001 2.61623 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 2.63153 0.00000 -0.00000 0.00001 0.00001 2.63154 R44 2.63195 -0.00003 0.00002 -0.00007 -0.00005 2.63191 R45 2.61472 -0.00002 0.00004 -0.00004 -0.00000 2.61472 R46 2.04327 0.00001 -0.00001 0.00002 0.00001 2.04329 R47 2.61326 0.00001 0.00000 0.00003 0.00003 2.61329 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 2.61188 0.00001 -0.00003 0.00004 0.00001 2.61189 R51 2.04718 -0.00000 0.00000 -0.00001 -0.00001 2.04717 A1 1.56257 -0.00000 0.00009 -0.00011 -0.00002 1.56255 A2 1.86239 0.00001 -0.00022 0.00036 0.00014 1.86254 A3 1.90972 0.00001 -0.00014 0.00018 0.00004 1.90975 A4 2.11344 -0.00002 0.00027 -0.00026 0.00001 2.11345 A5 2.25972 0.00001 -0.00011 0.00008 -0.00004 2.25968 A6 1.79160 -0.00001 0.00027 -0.00031 -0.00004 1.79156 A7 1.78803 -0.00001 0.00021 -0.00026 -0.00004 1.78799 A8 1.96035 0.00001 -0.00001 -0.00001 -0.00002 1.96033 A9 2.00628 0.00001 -0.00030 0.00035 0.00005 2.00634 A10 2.12461 -0.00000 0.00014 -0.00017 -0.00003 2.12458 A11 2.15227 -0.00001 0.00017 -0.00018 -0.00002 2.15225 A12 1.92914 0.00000 -0.00004 0.00004 -0.00000 1.92914 A13 2.14588 -0.00001 -0.00003 -0.00005 -0.00008 2.14580 A14 2.20812 0.00001 0.00007 0.00001 0.00008 2.20820 A15 1.96759 0.00001 -0.00008 0.00009 0.00001 1.96760 A16 1.89736 -0.00001 -0.00004 -0.00006 -0.00011 1.89725 A17 1.85722 -0.00000 0.00021 -0.00008 0.00014 1.85736 A18 1.92706 -0.00000 -0.00007 0.00002 -0.00005 1.92701 A19 1.91578 0.00001 0.00005 0.00003 0.00008 1.91586 A20 1.89640 0.00000 -0.00005 -0.00001 -0.00006 1.89634 A21 1.91495 -0.00000 0.00004 0.00004 0.00008 1.91503 A22 1.92456 0.00002 -0.00003 0.00008 0.00005 1.92462 A23 1.87002 -0.00000 0.00003 0.00003 0.00005 1.87008 A24 1.91179 0.00001 0.00006 -0.00003 0.00003 1.91181 A25 1.91421 0.00000 -0.00002 -0.00010 -0.00012 1.91409 A26 1.92794 -0.00002 -0.00008 -0.00002 -0.00010 1.92784 A27 1.94776 -0.00001 -0.00013 0.00009 -0.00004 1.94772 A28 1.93278 0.00001 0.00009 -0.00019 -0.00010 1.93267 A29 1.88244 -0.00000 -0.00002 0.00007 0.00006 1.88250 A30 1.90787 0.00001 0.00003 0.00014 0.00017 1.90803 A31 1.90144 -0.00000 -0.00005 0.00000 -0.00004 1.90140 A32 1.89030 -0.00001 0.00007 -0.00011 -0.00004 1.89026 A33 1.92376 0.00002 -0.00008 0.00019 0.00011 1.92387 A34 1.92580 -0.00000 0.00001 -0.00005 -0.00004 1.92576 A35 1.93376 -0.00002 0.00005 -0.00014 -0.00008 1.93368 A36 1.89588 -0.00000 0.00001 -0.00000 0.00001 1.89589 A37 1.89561 0.00000 -0.00002 0.00004 0.00003 1.89563 A38 1.88808 0.00000 0.00003 -0.00005 -0.00002 1.88806 A39 1.98334 -0.00001 -0.00006 0.00008 0.00002 1.98336 A40 2.14234 -0.00004 0.00025 -0.00019 0.00006 2.14240 A41 2.15712 0.00004 -0.00019 0.00011 -0.00008 2.15704 A42 1.92814 0.00002 -0.00010 0.00013 0.00003 1.92817 A43 2.10937 -0.00001 0.00004 -0.00007 -0.00003 2.10934 A44 2.24546 -0.00001 0.00007 -0.00007 -0.00000 2.24546 A45 1.99030 -0.00002 0.00007 -0.00008 -0.00001 1.99029 A46 2.08638 0.00001 -0.00004 0.00006 0.00002 2.08640 A47 2.20644 0.00000 -0.00003 0.00002 -0.00001 2.20643 A48 2.11233 0.00001 -0.00002 0.00005 0.00003 2.11236 A49 2.09405 -0.00000 -0.00003 0.00001 -0.00002 2.09403 A50 2.07681 -0.00001 0.00005 -0.00006 -0.00001 2.07680 A51 2.10752 0.00001 -0.00003 0.00003 0.00001 2.10753 A52 2.09807 -0.00001 0.00003 -0.00003 0.00000 2.09807 A53 2.07747 -0.00000 -0.00001 -0.00000 -0.00001 2.07746 A54 2.08942 0.00000 -0.00002 -0.00000 -0.00002 2.08940 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-1.10894 D62 0.98133 -0.00000 -0.00010 0.00033 0.00022 0.98156 D63 2.38813 -0.00001 -0.00139 0.00006 -0.00133 2.38680 D64 -0.78504 -0.00001 -0.00104 -0.00030 -0.00134 -0.78637 D65 -1.74217 -0.00001 -0.00147 0.00013 -0.00133 -1.74350 D66 1.36785 -0.00001 -0.00112 -0.00022 -0.00134 1.36651 D67 0.32733 -0.00001 -0.00146 0.00015 -0.00131 0.32602 D68 -2.84583 -0.00001 -0.00112 -0.00021 -0.00132 -2.84716 D69 -0.01226 -0.00001 -0.00021 0.00031 0.00009 -0.01217 D70 -3.14105 -0.00001 -0.00011 0.00022 0.00011 -3.14094 D71 3.10691 -0.00000 -0.00013 0.00009 -0.00004 3.10687 D72 -0.02188 0.00000 -0.00003 0.00001 -0.00002 -0.02190 D73 2.84261 0.00001 0.00019 0.00017 0.00036 2.84297 D74 -0.30058 0.00000 0.00019 0.00015 0.00034 -0.30024 D75 -0.31243 0.00000 0.00008 0.00026 0.00034 -0.31209 D76 2.82757 -0.00000 0.00008 0.00024 0.00032 2.82789 D77 3.12972 0.00000 -0.00002 0.00003 0.00001 3.12973 D78 -0.02943 0.00000 -0.00001 0.00005 0.00004 -0.02940 D79 -0.01029 0.00000 -0.00002 0.00005 0.00003 -0.01026 D80 3.11374 0.00000 -0.00001 0.00006 0.00006 3.11380 D81 -3.13295 0.00000 0.00001 -0.00001 0.00000 -3.13295 D82 0.00066 -0.00000 0.00001 -0.00002 -0.00001 0.00065 D83 0.00708 -0.00000 0.00001 -0.00002 -0.00002 0.00706 D84 3.14069 -0.00000 0.00001 -0.00004 -0.00003 3.14066 D85 0.00664 -0.00000 0.00001 -0.00006 -0.00004 0.00660 D86 3.13918 -0.00000 0.00003 -0.00002 0.00001 3.13919 D87 -3.11760 -0.00000 0.00000 -0.00007 -0.00007 -3.11767 D88 0.01494 -0.00000 0.00002 -0.00004 -0.00002 0.01492 D89 3.13840 0.00000 0.00004 0.00005 0.00009 3.13849 D90 0.00033 0.00000 0.00000 0.00004 0.00005 0.00037 D91 0.00584 0.00000 0.00003 0.00002 0.00004 0.00588 D92 -3.13224 0.00000 -0.00001 0.00000 -0.00001 -3.13224 D93 -3.14156 -0.00000 -0.00005 -0.00003 -0.00008 3.14154 D94 0.00347 -0.00000 -0.00003 -0.00002 -0.00005 0.00342 D95 -0.00349 -0.00000 -0.00002 -0.00002 -0.00004 -0.00353 D96 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D97 -0.00027 0.00000 0.00001 0.00001 0.00002 -0.00025 D98 -3.13385 0.00000 0.00001 0.00002 0.00004 -3.13382 D99 3.13787 -0.00000 -0.00001 -0.00000 -0.00001 3.13786 D100 0.00429 0.00000 -0.00001 0.00001 0.00000 0.00429 D101 -3.12681 0.00000 -0.00017 0.00010 -0.00007 -3.12688 D102 0.01495 0.00000 -0.00021 0.00019 -0.00001 0.01493 D103 0.00027 0.00000 0.00011 -0.00010 0.00001 0.00027 D104 -3.14117 0.00000 0.00007 -0.00001 0.00006 -3.14110 D105 -0.01144 -0.00001 0.00007 -0.00010 -0.00002 -0.01146 D106 3.12683 0.00000 0.00015 -0.00005 0.00010 3.12693 D107 -3.13825 -0.00001 -0.00021 0.00011 -0.00010 -3.13835 D108 0.00002 0.00000 -0.00013 0.00016 0.00002 0.00004 D109 3.14083 -0.00000 -0.00005 0.00006 0.00001 3.14084 D110 -0.00034 -0.00000 0.00001 -0.00007 -0.00006 -0.00041 D111 -0.00092 -0.00000 -0.00001 -0.00004 -0.00005 -0.00097 D112 3.14109 -0.00000 0.00005 -0.00017 -0.00012 3.14097 D113 -3.14105 0.00000 -0.00005 0.00006 0.00001 -3.14104 D114 0.00059 -0.00000 0.00005 -0.00008 -0.00003 0.00055 D115 0.00012 0.00000 -0.00011 0.00019 0.00008 0.00020 D116 -3.14143 0.00000 -0.00001 0.00004 0.00004 -3.14139 D117 0.00016 -0.00000 0.00008 -0.00013 -0.00005 0.00012 D118 -3.14098 0.00000 0.00012 -0.00015 -0.00003 -3.14101 D119 -3.14147 0.00000 -0.00002 0.00001 -0.00000 -3.14148 D120 0.00056 0.00000 0.00002 -0.00000 0.00001 0.00058 D121 3.13808 0.00001 0.00011 0.00001 0.00012 3.13820 D122 -0.00024 -0.00000 0.00004 -0.00004 -0.00000 -0.00024 D123 -0.00395 0.00001 0.00008 0.00003 0.00010 -0.00385 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 0.006958 0.000006 NO RMS Displacement 0.001658 0.000004 NO Predicted change in Energy=-2.046368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978287 7.926491 6.673982 2 9 0 -1.988472 10.819253 2.821671 3 9 0 2.368777 9.374980 -0.053833 4 8 0 1.084503 8.418421 4.471426 5 7 0 1.125588 11.198164 5.089059 6 7 0 2.143726 10.919777 5.934705 7 7 0 2.700518 12.625007 4.565964 8 7 0 -0.492674 7.381344 6.489855 9 7 0 3.770108 4.255010 11.989044 10 6 0 3.059930 11.798637 5.582371 11 6 0 1.478641 12.214165 4.283987 12 6 0 -0.101867 10.428130 5.116410 13 6 0 -0.054946 9.191406 4.180354 14 6 0 -1.351277 8.339579 4.374130 15 6 0 -1.369116 7.118255 3.444159 16 6 0 -1.478812 7.879781 5.803544 17 6 0 -2.193910 7.228825 8.034409 18 6 0 -0.874719 7.012532 7.765393 19 6 0 2.985341 4.721827 11.277805 20 6 0 0.120869 6.429393 8.681976 21 6 0 -0.114004 6.372022 10.060082 22 6 0 0.818710 5.810604 10.913927 23 6 0 2.013781 5.301250 10.396630 24 6 0 2.263725 5.360140 9.022960 25 6 0 1.321730 5.920725 8.177334 26 6 0 0.070458 9.649214 2.730563 27 6 0 1.179655 9.294429 1.967013 28 6 0 1.284358 9.733591 0.659092 29 6 0 0.321798 10.524095 0.058279 30 6 0 -0.790072 10.885231 0.808528 31 6 0 -0.892106 10.445563 2.114906 32 1 0 4.018734 11.850565 6.079074 33 1 0 0.822816 12.619162 3.526981 34 1 0 0.911187 7.971953 5.323428 35 1 0 -2.207591 8.975244 4.140745 36 1 0 -2.744115 7.003117 8.935086 37 1 0 -1.026594 6.783680 10.475390 38 1 0 0.629810 5.772222 11.980286 39 1 0 3.190474 4.964981 8.623520 40 1 0 1.509976 5.960952 7.111759 41 1 0 1.954440 8.676819 2.399902 42 1 0 0.442286 10.846402 -0.968720 43 1 0 -1.578381 11.502198 0.394405 44 1 0 -0.930096 11.080958 4.842286 45 1 0 -0.239609 10.104841 6.147433 46 1 0 -0.487165 6.499272 3.617222 47 1 0 -2.260235 6.514646 3.627552 48 1 0 -1.377250 7.428156 2.397889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918141 0.000000 3 F 8.715085 5.416646 0.000000 4 O 4.647527 4.234249 4.800243 0.000000 5 N 5.482482 3.870657 5.596325 2.847829 0.000000 6 N 5.978404 5.174567 6.188669 3.085437 1.352488 7 N 7.666069 5.318828 5.658201 4.507306 2.188587 8 N 2.551344 5.245208 7.415007 2.763525 4.375971 9 N 9.341868 12.660619 13.160878 9.003391 10.139560 10 C 7.255700 5.836696 6.174026 4.069689 2.084611 11 C 6.630267 4.013106 5.260227 3.820753 1.343520 12 C 4.118011 2.996345 5.826201 2.421241 1.449257 13 C 4.045258 2.869569 4.882261 1.407329 2.499296 14 C 2.847301 2.994149 5.875177 2.438998 3.849350 15 C 3.697896 3.803745 5.594694 2.960736 5.057163 16 C 1.734436 4.218035 7.165781 2.938580 4.278440 17 C 1.718356 6.332931 9.531198 4.985777 5.953974 18 C 2.539980 6.338136 8.788727 4.082315 5.355699 19 C 8.187179 11.550914 12.265316 7.975260 9.148891 20 C 3.984734 7.619932 9.489148 4.755371 6.054725 21 C 4.699592 8.699776 10.838507 6.071017 7.038417 22 C 6.072174 9.922271 11.636118 6.955370 7.940345 23 C 6.758013 10.190505 11.222009 6.759316 7.983283 24 C 6.291466 9.291883 9.925631 5.608931 7.131162 25 C 4.977279 7.977226 8.987785 4.475322 6.117784 26 C 5.273820 2.369912 3.620819 2.360878 3.012482 27 C 6.427697 3.618364 2.346128 2.654907 3.657090 28 C 7.590431 4.070236 1.346413 4.037760 4.668490 29 C 7.836174 3.613972 2.350140 4.948884 5.138988 30 C 6.924303 2.343770 3.605946 4.797500 4.700066 31 C 5.610976 1.356900 4.059918 3.683678 3.671932 32 H 8.044288 6.910919 6.816408 4.793104 3.126668 33 H 6.809784 3.411814 5.073159 4.313547 2.133306 34 H 4.117532 4.772203 5.745257 0.977383 3.241810 35 H 2.848007 2.277793 6.220725 3.355188 4.117129 36 H 2.453579 7.246223 10.609809 6.048608 6.882219 37 H 4.423327 8.705772 11.362566 6.570897 7.289178 38 H 6.768759 10.779989 12.681636 7.974465 8.784968 39 H 7.115114 9.734240 9.768302 5.796657 7.457127 40 H 4.919298 7.365262 7.983660 3.632015 5.627385 41 H 6.569820 4.507156 2.584554 2.261586 3.778325 42 H 8.867755 4.502930 2.591036 5.991888 6.106334 43 H 7.360605 2.554644 4.506222 5.763917 5.426201 44 H 4.183402 2.295983 6.145316 3.359353 2.073758 45 H 3.538759 3.824866 6.766984 2.721449 2.044327 46 H 4.193617 4.642096 5.468340 2.623536 5.181396 47 H 3.433605 4.387817 6.569768 3.940020 5.961136 48 H 4.593106 3.471703 4.881986 3.367553 5.264936 6 7 8 9 10 6 N 0.000000 7 N 2.256386 0.000000 8 N 4.447393 6.433804 0.000000 9 N 9.149823 11.238461 7.627998 0.000000 10 C 1.317559 1.358362 5.740819 9.922506 0.000000 11 C 2.200602 1.319577 5.666401 11.312245 2.087807 12 C 2.440085 3.603140 3.364816 10.016622 3.477408 13 C 3.301390 4.419376 2.966771 9.998735 4.297180 14 C 4.616044 5.900740 2.476228 10.044860 5.734429 15 C 5.744080 6.938637 3.180194 10.374240 6.789284 16 C 4.730916 6.443258 1.300742 8.885412 6.000544 17 C 6.070170 8.068724 2.302848 7.749337 7.382310 18 C 5.265833 7.383667 1.381658 6.856936 6.569159 19 C 8.226276 10.372569 6.487995 1.157428 9.084314 20 C 5.639415 7.872851 2.467395 5.383455 6.861080 21 C 6.542031 8.786734 3.729429 4.825864 7.718284 22 C 7.256168 9.501260 4.874358 3.505210 8.324968 23 C 7.175898 9.386464 5.086453 2.591348 8.153990 24 C 6.360919 8.534278 4.254365 3.505447 7.343422 25 C 5.540360 7.738892 2.876292 4.826831 6.656201 26 C 4.022350 4.375071 4.426356 11.335975 4.657227 27 C 4.394744 4.490024 5.187743 11.512919 4.783023 28 C 5.475185 5.062553 6.533660 12.828158 5.626345 29 C 6.165093 5.512836 7.204541 13.911701 6.295825 30 C 5.906442 5.415659 6.681553 13.775304 6.200516 31 C 4.902247 4.864629 5.356227 12.552203 5.428878 32 H 2.098299 2.151036 6.363605 9.627150 1.081071 33 H 3.229528 2.145993 6.159860 12.257736 3.146835 34 H 3.253072 5.042456 1.918385 8.149819 4.396323 35 H 5.092491 6.131159 3.316591 10.936603 6.147894 36 H 6.945035 8.963197 3.345324 7.701549 8.241641 37 H 6.912022 9.106799 4.065311 5.629714 8.111171 38 H 8.083212 10.306341 5.830444 3.487619 9.119017 39 H 6.617024 8.682155 4.894580 3.488093 7.480941 40 H 5.135858 7.232433 2.532762 5.639712 6.230565 41 H 4.190646 4.564716 4.939062 10.714509 4.593034 42 H 7.110384 6.236647 8.277144 14.913903 7.118680 43 H 6.699867 6.080426 7.437386 14.682089 6.965400 44 H 3.266151 3.954972 4.073446 10.943566 4.121055 45 H 2.527778 4.182897 2.756580 9.188187 3.751693 46 H 5.642090 6.970370 3.005013 9.656526 6.672853 47 H 6.642515 7.926298 3.473934 10.553935 7.748937 48 H 6.090793 6.952409 4.186747 11.338183 6.995040 11 12 13 14 15 11 C 0.000000 12 C 2.526036 0.000000 13 C 3.391121 1.551737 0.000000 14 C 4.798852 2.544415 1.563212 0.000000 15 C 5.897740 3.918879 2.562612 1.535186 0.000000 16 C 5.462826 2.976947 2.526361 1.506952 2.481663 17 C 7.239262 4.809045 4.825001 3.916816 4.665073 18 C 6.686964 4.390982 4.274580 3.672714 4.350709 19 C 10.359477 8.947376 8.921563 8.919367 9.277401 20 C 7.392526 5.362161 5.284338 4.936959 5.489017 21 C 8.368419 6.394690 6.521014 6.142652 6.775147 22 C 9.241062 7.468616 7.585124 7.339858 7.892653 23 C 9.243332 7.657780 7.619386 7.538274 7.942440 24 C 8.369701 6.822147 6.595883 6.599767 6.885603 25 C 7.402038 5.631393 5.344945 5.240246 5.574735 26 C 3.312866 2.515685 1.525519 2.537280 2.997891 27 C 3.739335 3.584171 2.536480 3.620990 3.662503 28 C 4.396688 4.719289 3.806177 4.763544 4.651613 29 C 4.695874 5.076750 4.348505 5.118384 5.091475 30 C 4.357974 4.386389 3.844302 4.416878 4.633783 31 C 3.667876 3.103838 2.557308 3.122515 3.614614 32 H 3.131551 4.464235 5.222176 6.638589 7.639794 33 H 1.080365 2.860410 3.598176 4.874338 5.922111 34 H 4.404407 2.664946 1.930569 2.480939 3.075749 35 H 4.909118 2.738041 2.163833 1.091701 2.153295 36 H 8.162072 5.770137 5.884532 4.952620 5.661639 37 H 8.608126 6.546434 6.809458 6.304888 7.047515 38 H 10.072347 8.326201 8.543925 8.268594 8.869779 39 H 8.620475 7.279102 6.938094 7.076209 7.228570 40 H 6.862940 5.151226 4.634431 4.619442 4.804145 41 H 4.035960 3.830783 2.733576 3.865109 3.816493 42 H 5.525915 6.123712 5.431317 6.168231 6.054235 43 H 4.998113 5.062711 4.689778 5.088413 5.344506 44 H 2.719903 1.089629 2.185051 2.812778 4.224987 45 H 3.297585 1.089265 2.176663 2.737985 4.183679 46 H 6.080212 4.222788 2.784155 2.169407 1.091296 47 H 6.847965 4.710691 3.511970 2.171166 1.091819 48 H 5.883822 4.244620 2.834558 2.176440 1.091231 16 17 18 19 20 16 C 0.000000 17 C 2.431433 0.000000 18 C 2.228431 1.363604 0.000000 19 C 7.737497 6.605247 5.699510 0.000000 20 C 3.598330 2.533107 1.473556 4.226027 0.000000 21 C 4.717431 3.027122 2.500907 3.716441 1.399155 22 C 5.972949 4.402142 3.771684 2.451964 2.418985 23 C 6.320085 5.196181 4.265598 1.433920 2.792107 24 C 5.542546 4.933531 3.763204 2.452039 2.418968 25 C 4.161228 3.753835 2.487192 3.717241 1.398383 26 C 3.869669 6.254313 5.761508 10.287421 6.766765 27 C 4.877258 7.242993 6.561153 10.529009 7.377004 28 C 6.126753 8.530387 7.909823 11.864577 8.754319 29 C 6.575915 8.989229 8.553499 12.908855 9.548565 30 C 5.870032 8.219088 7.962596 12.721912 9.092606 31 C 4.531392 6.861677 6.611658 11.478435 7.764158 32 H 6.787197 7.986285 7.084921 8.883333 7.166418 33 H 5.739509 7.646782 7.230496 11.274736 8.085787 34 H 2.439488 4.188471 3.173822 7.093662 3.779410 35 H 2.120391 4.267409 4.332074 9.797740 5.703145 36 H 3.489425 1.079300 2.205201 6.596914 2.932806 37 H 4.819967 2.742110 2.723879 4.581564 2.158361 38 H 6.858589 5.066067 4.644060 2.673076 3.401433 39 H 6.184704 5.870573 4.631915 2.673281 3.401529 40 H 3.784995 4.022133 2.686974 4.589997 2.148171 41 H 4.899720 7.145149 6.289872 9.773529 6.919347 42 H 7.639045 10.054487 9.629008 13.926769 10.618343 43 H 6.510806 8.775548 8.659314 13.610635 9.864311 44 H 3.387128 5.160019 5.009962 9.858250 6.122483 45 H 2.569976 3.956190 3.547328 8.105421 4.479149 46 H 2.769327 4.791322 4.197733 8.596635 5.101600 47 H 2.684987 4.464845 4.391956 9.447573 5.587855 48 H 3.436970 5.698861 5.406975 10.257159 6.536943 21 22 23 24 25 21 C 0.000000 22 C 1.383546 0.000000 23 C 2.405678 1.398296 0.000000 24 C 2.784443 2.422136 1.397465 0.000000 25 C 2.410342 2.784619 2.405818 1.384447 0.000000 26 C 8.030932 9.069855 9.024959 7.924698 6.718231 27 C 8.701252 9.608049 9.364812 8.151088 7.068957 28 C 10.081378 10.989464 10.723682 9.488969 8.429905 29 C 10.838159 11.845211 11.705658 10.526302 9.386689 30 C 10.315880 11.421870 11.444393 10.359981 9.132651 31 C 8.962422 10.091210 10.173254 9.140133 7.882149 32 H 7.933623 8.372400 8.096583 7.339764 6.843940 33 H 9.087673 10.046067 10.107538 9.218211 8.169685 34 H 5.103596 5.994470 5.838301 4.726253 3.538483 35 H 6.796942 8.065323 8.393707 7.543054 6.170919 36 H 2.929399 4.246366 5.260231 5.271200 4.275144 37 H 1.083865 2.131746 3.383442 3.868102 3.397114 38 H 2.144808 1.083641 2.155262 3.403713 3.868237 39 H 3.868211 3.403867 2.154439 1.083775 2.145864 40 H 3.391003 3.867420 3.388128 2.140515 1.082823 41 H 8.262500 9.055037 8.680187 7.413563 6.432347 42 H 11.914865 12.911168 12.743214 11.543413 10.425258 43 H 11.040309 12.198387 12.304467 11.266704 10.006871 44 H 7.075696 8.227988 8.539448 7.772148 6.543796 45 H 5.409116 6.502306 6.797642 6.086668 4.905620 46 H 6.454912 7.444561 7.324641 6.171469 4.939781 47 H 6.782632 7.941464 8.096911 7.135092 5.820973 48 H 7.837117 8.942126 8.944422 7.837407 6.554298 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402429 1.383648 0.000000 29 C 2.823064 2.427192 1.382893 0.000000 30 C 2.441816 2.784342 2.377365 1.389081 0.000000 31 C 1.392744 2.374696 2.713539 2.389444 1.382151 32 H 5.625598 5.612775 6.429199 7.188660 7.199662 33 H 3.165583 3.689809 4.094427 4.083163 3.605261 34 H 3.200465 3.617532 4.999865 5.880697 5.636114 35 H 2.762672 4.037379 4.989058 5.046115 4.094030 36 H 7.308882 8.318661 9.600842 10.029696 9.215749 37 H 8.330495 9.141328 10.507244 11.150115 10.503660 38 H 10.044965 10.628919 12.012091 12.837812 12.367987 39 H 8.148833 8.191251 9.476552 10.606432 10.581503 40 H 5.905113 6.139185 7.478009 8.484433 8.322827 41 H 2.145757 1.081261 2.143874 3.400168 3.865475 42 H 3.905920 3.401597 2.144109 1.083109 2.163059 43 H 3.407324 3.867054 3.375397 2.163411 1.083318 44 H 2.740506 3.988726 4.921211 4.976350 4.040931 45 H 3.461031 4.488540 5.708081 6.129335 5.423645 46 H 3.319525 3.648888 4.727541 5.433203 5.217006 47 H 4.007772 4.724132 5.633604 5.956700 5.404654 48 H 2.672009 3.194745 3.927162 4.236198 3.849963 31 32 33 34 35 31 C 0.000000 32 H 6.465680 0.000000 33 H 3.107965 4.161468 0.000000 34 H 4.434549 5.027074 4.983129 0.000000 35 H 2.827784 7.126830 4.778934 3.483117 0.000000 36 H 7.860994 8.797197 8.573830 5.229145 5.211799 37 H 9.128262 8.393822 9.260321 5.631137 6.806278 38 H 11.021891 9.124437 10.880083 7.016535 8.931327 39 H 9.437495 7.387251 9.495631 5.012748 8.081868 40 H 7.130938 6.484430 7.593061 2.756955 5.633221 41 H 3.363406 5.279230 4.253580 3.183113 4.521293 42 H 3.383788 7.966851 4.847556 6.933501 6.052248 43 H 2.132504 7.985269 4.101998 6.554071 4.562506 44 H 2.800674 5.158765 2.677462 3.645234 2.560895 45 H 4.099161 4.602793 3.783824 2.559791 3.029148 46 H 4.241951 7.416210 6.259173 2.652417 3.060127 47 H 4.428542 8.596943 6.839622 3.880420 2.514097 48 H 3.069233 7.888312 5.749929 3.753856 2.473963 36 37 38 39 40 36 H 0.000000 37 H 2.317448 0.000000 38 H 4.708685 2.455898 0.000000 39 H 6.282549 4.951844 4.298433 0.000000 40 H 4.744251 4.292445 4.951048 2.470112 0.000000 41 H 8.221090 8.813855 10.098271 7.351118 5.456654 42 H 11.090958 12.232373 13.908962 11.582517 9.502721 43 H 9.723368 11.144287 13.112642 11.541036 9.239383 44 H 6.055614 7.085744 9.031447 8.287461 6.108921 45 H 4.864592 5.511866 7.317763 6.656924 4.600303 46 H 5.798910 6.885226 8.468594 6.398601 4.060806 47 H 5.351884 6.963270 8.869708 7.554561 5.163406 48 H 6.692079 8.110753 9.929387 8.104925 5.719207 41 42 43 44 45 41 H 0.000000 42 H 4.282676 0.000000 43 H 4.948294 2.524138 0.000000 44 H 4.479472 5.975470 4.514572 0.000000 45 H 4.571333 7.187108 6.069781 1.770024 0.000000 46 H 3.490704 6.386883 6.050336 4.763278 4.411732 47 H 4.893424 6.869748 5.982795 4.908773 4.829310 48 H 3.557994 5.131196 4.544472 4.417916 4.745308 46 47 48 46 H 0.000000 47 H 1.773166 0.000000 48 H 1.772526 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298635 0.0724546 0.0654956 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4597885164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000961 0.000424 -0.000318 Rot= 1.000000 -0.000009 -0.000005 0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1530. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3135 760. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864191 A.U. after 8 cycles NFock= 8 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 -0.000001892 0.000036176 0.000013536 2 9 0.000004150 0.000007946 -0.000006983 3 9 0.000008659 -0.000002106 -0.000006031 4 8 -0.000006516 -0.000008054 -0.000019860 5 7 -0.000031184 0.000033911 -0.000005938 6 7 0.000020163 0.000007390 -0.000008765 7 7 0.000006771 0.000002550 -0.000000010 8 7 -0.000028315 0.000015605 0.000009487 9 7 -0.000033210 -0.000041540 -0.000004411 10 6 0.000006301 -0.000016887 0.000020316 11 6 0.000002286 -0.000020479 0.000006612 12 6 0.000004590 -0.000041243 -0.000007714 13 6 -0.000016596 0.000033619 -0.000015308 14 6 -0.000014956 -0.000022032 0.000000784 15 6 0.000015882 0.000012100 0.000006412 16 6 0.000049429 -0.000036576 -0.000021973 17 6 -0.000007397 -0.000028164 -0.000021467 18 6 0.000012494 0.000009788 0.000019446 19 6 0.000069077 0.000071755 0.000008507 20 6 0.000005148 -0.000000168 0.000004352 21 6 0.000005038 0.000001241 -0.000027633 22 6 0.000022518 -0.000015678 -0.000011549 23 6 -0.000040078 -0.000030870 0.000005277 24 6 -0.000002476 -0.000009523 0.000015975 25 6 -0.000023565 0.000015223 0.000008573 26 6 -0.000003472 -0.000012476 0.000013717 27 6 0.000003147 0.000004467 -0.000004456 28 6 -0.000013636 0.000000468 0.000026969 29 6 0.000001733 0.000001022 -0.000006557 30 6 0.000005632 0.000000103 -0.000009512 31 6 -0.000004696 -0.000002525 0.000027454 32 1 0.000003653 0.000003606 -0.000002479 33 1 -0.000005127 0.000004111 0.000002231 34 1 -0.000002076 0.000011569 -0.000001761 35 1 0.000002452 0.000003568 0.000000322 36 1 0.000001853 -0.000000774 -0.000001003 37 1 -0.000001899 0.000000630 -0.000002010 38 1 0.000004432 -0.000004042 -0.000003816 39 1 -0.000006165 -0.000000874 0.000005091 40 1 -0.000005276 0.000003268 -0.000003298 41 1 0.000004466 -0.000002883 -0.000002656 42 1 -0.000001127 0.000001397 0.000001424 43 1 0.000000756 0.000001372 0.000000189 44 1 -0.000001055 0.000008247 -0.000012854 45 1 0.000007300 0.000005327 0.000008272 46 1 -0.000006015 -0.000000058 -0.000002769 47 1 -0.000010109 -0.000003969 0.000000792 48 1 -0.000001092 0.000004463 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071755 RMS 0.000016624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087466 RMS 0.000009851 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= -5.61D-08 DEPred=-2.05D-07 R= 2.74D-01 Trust test= 2.74D-01 RLast= 6.04D-03 DXMaxT set to 1.02D-01 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00295 0.00317 0.00729 0.00959 Eigenvalues --- 0.01034 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 --- 0.02391 0.02477 0.02526 0.02572 0.03077 Eigenvalues --- 0.03745 0.04421 0.04600 0.05117 0.05388 Eigenvalues --- 0.05514 0.05605 0.05710 0.05987 0.06351 Eigenvalues --- 0.06897 0.08128 0.08534 0.09595 0.12743 Eigenvalues --- 0.15523 0.15731 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16021 0.16158 0.16498 0.17169 Eigenvalues --- 0.18650 0.19267 0.20889 0.22025 0.22064 Eigenvalues --- 0.22396 0.22896 0.23156 0.23546 0.23723 Eigenvalues --- 0.23879 0.24460 0.24733 0.24945 0.24975 Eigenvalues --- 0.24996 0.25019 0.25197 0.25847 0.26160 Eigenvalues --- 0.26658 0.27839 0.28979 0.29656 0.30602 Eigenvalues --- 0.31009 0.32758 0.33509 0.34573 0.34629 Eigenvalues --- 0.34697 0.34750 0.35025 0.35060 0.35379 Eigenvalues --- 0.35462 0.35533 0.35574 0.35594 0.35619 Eigenvalues --- 0.35653 0.35835 0.35940 0.36109 0.36266 Eigenvalues --- 0.38218 0.40264 0.40561 0.42178 0.42798 Eigenvalues --- 0.43386 0.43490 0.44631 0.46081 0.46718 Eigenvalues --- 0.47069 0.47100 0.47254 0.47331 0.47752 Eigenvalues --- 0.48175 0.48566 0.50028 0.50553 0.52335 Eigenvalues --- 0.52566 0.53318 0.54015 0.56081 0.60502 Eigenvalues --- 0.64488 0.65277 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.30050901D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72900 0.38867 0.02314 -0.04893 -0.09922 RFO-DIIS coefs: -0.00111 -0.00677 0.00401 0.00230 0.00890 Iteration 1 RMS(Cart)= 0.00030278 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27761 0.00001 0.00002 0.00001 0.00003 3.27764 R2 3.24722 -0.00000 -0.00001 0.00001 -0.00000 3.24722 R3 2.56417 -0.00001 0.00001 -0.00001 -0.00000 2.56416 R4 2.54435 0.00001 -0.00002 0.00002 0.00000 2.54435 R5 2.65947 -0.00001 -0.00003 0.00002 -0.00001 2.65946 R6 1.84699 -0.00001 -0.00003 0.00001 -0.00002 1.84697 R7 2.55583 0.00002 0.00002 -0.00000 0.00001 2.55585 R8 2.53888 -0.00001 0.00000 -0.00001 -0.00001 2.53888 R9 2.73870 0.00001 0.00001 -0.00000 0.00001 2.73871 R10 2.48983 -0.00001 0.00001 -0.00002 -0.00002 2.48981 R11 2.56693 0.00000 0.00000 0.00002 0.00002 2.56695 R12 2.49364 0.00001 0.00002 -0.00001 0.00001 2.49364 R13 2.45805 -0.00001 0.00000 -0.00001 -0.00001 2.45804 R14 2.61096 0.00001 0.00001 -0.00000 0.00001 2.61096 R15 2.18722 -0.00001 0.00001 -0.00000 0.00000 2.18723 R16 2.04293 0.00000 0.00001 -0.00001 0.00000 2.04293 R17 2.04159 0.00000 -0.00001 0.00001 0.00001 2.04160 R18 2.93236 -0.00001 0.00004 -0.00004 -0.00001 2.93235 R19 2.05910 0.00001 -0.00002 0.00003 0.00001 2.05911 R20 2.05841 0.00001 -0.00001 0.00002 0.00000 2.05842 R21 2.95404 -0.00000 0.00001 0.00001 0.00002 2.95407 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 2.84773 -0.00000 0.00002 -0.00002 -0.00001 2.84772 R25 2.06302 -0.00000 -0.00002 0.00002 -0.00000 2.06302 R26 2.06225 -0.00000 0.00000 -0.00001 -0.00001 2.06224 R27 2.06324 0.00001 -0.00002 0.00004 0.00001 2.06325 R28 2.06213 -0.00000 0.00002 -0.00003 -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 2.03958 R31 2.78462 -0.00000 -0.00001 0.00002 0.00001 2.78463 R32 2.70972 0.00001 -0.00003 0.00004 0.00001 2.70973 R33 2.64402 -0.00002 0.00003 -0.00005 -0.00002 2.64400 R34 2.64256 -0.00003 0.00005 -0.00008 -0.00003 2.64253 R35 2.61452 0.00002 -0.00003 0.00005 0.00002 2.61454 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64240 -0.00003 0.00005 -0.00008 -0.00003 2.64237 R38 2.04778 -0.00000 0.00001 -0.00002 -0.00001 2.04778 R39 2.64083 -0.00001 0.00003 -0.00004 -0.00001 2.64081 R40 2.61623 0.00002 -0.00003 0.00005 0.00002 2.61625 R41 2.04804 -0.00001 0.00002 -0.00003 -0.00001 2.04803 R42 2.04624 0.00000 -0.00000 0.00000 -0.00000 2.04624 R43 2.63154 0.00000 0.00001 -0.00000 0.00001 2.63155 R44 2.63191 -0.00000 0.00002 -0.00004 -0.00002 2.63188 R45 2.61472 -0.00002 0.00002 -0.00004 -0.00002 2.61470 R46 2.04329 0.00000 -0.00001 0.00001 0.00001 2.04330 R47 2.61329 -0.00000 0.00001 0.00000 0.00001 2.61330 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 2.61189 0.00001 -0.00001 0.00003 0.00002 2.61190 R51 2.04717 -0.00000 -0.00000 -0.00000 -0.00000 2.04717 A1 1.56255 0.00000 0.00002 -0.00004 -0.00001 1.56254 A2 1.86254 -0.00001 -0.00010 0.00010 0.00001 1.86254 A3 1.90975 -0.00001 -0.00005 0.00004 -0.00001 1.90974 A4 2.11345 -0.00000 0.00004 -0.00009 -0.00004 2.11341 A5 2.25968 0.00001 0.00001 0.00005 0.00005 2.25974 A6 1.79156 0.00001 0.00010 -0.00008 0.00002 1.79158 A7 1.78799 0.00000 0.00008 -0.00007 0.00001 1.78800 A8 1.96033 0.00001 -0.00004 0.00006 0.00002 1.96035 A9 2.00634 -0.00001 -0.00011 0.00009 -0.00002 2.00631 A10 2.12458 0.00001 0.00005 -0.00001 0.00003 2.12461 A11 2.15225 -0.00000 0.00006 -0.00007 -0.00001 2.15224 A12 1.92914 0.00000 -0.00001 0.00002 0.00000 1.92914 A13 2.14580 -0.00000 -0.00002 -0.00001 -0.00003 2.14577 A14 2.20820 0.00000 0.00003 -0.00000 0.00003 2.20823 A15 1.96760 0.00002 -0.00006 0.00008 0.00003 1.96763 A16 1.89725 -0.00001 0.00008 -0.00012 -0.00004 1.89722 A17 1.85736 -0.00001 0.00005 -0.00008 -0.00003 1.85733 A18 1.92701 -0.00001 0.00000 -0.00004 -0.00003 1.92698 A19 1.91586 0.00000 -0.00002 0.00007 0.00005 1.91591 A20 1.89634 0.00001 -0.00006 0.00008 0.00002 1.89636 A21 1.91503 0.00001 -0.00001 0.00006 0.00004 1.91507 A22 1.92462 -0.00001 -0.00013 0.00011 -0.00003 1.92459 A23 1.87008 -0.00001 0.00004 -0.00010 -0.00006 1.87002 A24 1.91181 -0.00001 0.00003 -0.00003 0.00001 1.91182 A25 1.91409 0.00000 0.00002 -0.00003 -0.00001 1.91409 A26 1.92784 0.00002 0.00005 -0.00001 0.00004 1.92788 A27 1.94772 0.00000 -0.00008 0.00008 0.00001 1.94772 A28 1.93267 0.00000 -0.00009 0.00008 -0.00001 1.93266 A29 1.88250 -0.00000 0.00010 -0.00012 -0.00002 1.88248 A30 1.90803 0.00000 0.00004 0.00002 0.00006 1.90809 A31 1.90140 0.00000 -0.00000 -0.00001 -0.00001 1.90139 A32 1.89026 0.00000 0.00004 -0.00006 -0.00002 1.89024 A33 1.92387 0.00001 -0.00003 0.00008 0.00005 1.92392 A34 1.92576 0.00000 -0.00001 -0.00000 -0.00001 1.92575 A35 1.93368 -0.00001 0.00003 -0.00008 -0.00005 1.93362 A36 1.89589 -0.00000 0.00001 0.00000 0.00001 1.89590 A37 1.89563 0.00000 0.00000 0.00001 0.00001 1.89565 A38 1.88806 0.00000 0.00000 -0.00001 -0.00001 1.88805 A39 1.98336 -0.00001 0.00000 -0.00001 -0.00001 1.98335 A40 2.14240 -0.00003 0.00007 -0.00017 -0.00010 2.14230 A41 2.15704 0.00004 -0.00007 0.00018 0.00011 2.15716 A42 1.92817 0.00000 -0.00005 0.00007 0.00002 1.92819 A43 2.10934 -0.00000 0.00002 -0.00002 0.00000 2.10934 A44 2.24546 -0.00000 0.00003 -0.00004 -0.00002 2.24545 A45 1.99029 -0.00001 0.00006 -0.00009 -0.00002 1.99026 A46 2.08640 0.00000 -0.00004 0.00005 0.00001 2.08641 A47 2.20643 0.00001 -0.00003 0.00003 0.00001 2.20644 A48 2.11236 0.00001 -0.00002 0.00005 0.00003 2.11239 A49 2.09403 -0.00000 -0.00002 0.00002 -0.00001 2.09402 A50 2.07680 -0.00001 0.00004 -0.00007 -0.00003 2.07678 A51 2.10753 0.00001 -0.00003 0.00004 0.00001 2.10754 A52 2.09807 -0.00001 0.00003 -0.00005 -0.00002 2.09805 A53 2.07746 -0.00000 -0.00001 0.00001 0.00000 2.07746 A54 2.08940 0.00001 -0.00002 0.00003 0.00001 2.08942 A55 2.09920 0.00000 -0.00002 0.00003 0.00001 2.09921 A56 2.09455 -0.00001 0.00004 -0.00006 -0.00002 2.09453 A57 2.09316 0.00001 -0.00002 0.00004 0.00001 2.09318 A58 2.09428 0.00000 -0.00003 0.00004 0.00001 2.09429 A59 2.09573 -0.00001 0.00005 -0.00008 -0.00002 2.09571 A60 2.08952 0.00001 -0.00003 0.00004 0.00001 2.08953 A61 2.09424 -0.00001 0.00004 -0.00006 -0.00002 2.09422 A62 2.09942 0.00000 -0.00001 0.00001 0.00001 2.09943 A63 2.10734 0.00000 -0.00001 0.00003 0.00001 2.10736 A64 2.08392 -0.00001 0.00003 -0.00007 -0.00004 2.08389 A65 2.09189 0.00000 -0.00002 0.00004 0.00002 2.09191 A66 2.10611 -0.00002 0.00001 -0.00003 -0.00002 2.10609 A67 2.13516 0.00002 0.00002 -0.00002 0.00001 2.13517 A68 2.04182 0.00000 -0.00003 0.00004 0.00001 2.04183 A69 2.09175 0.00000 0.00002 -0.00001 0.00000 2.09176 A70 2.09066 0.00000 -0.00002 0.00004 0.00002 2.09068 A71 2.10078 -0.00001 0.00001 -0.00003 -0.00002 2.10075 A72 2.06795 -0.00000 0.00001 -0.00001 0.00000 2.06796 A73 2.07466 -0.00000 0.00001 -0.00000 0.00000 2.07466 A74 2.14057 0.00000 -0.00002 0.00001 -0.00001 2.14057 A75 2.06133 -0.00000 0.00001 -0.00001 0.00000 2.06134 A76 2.09975 0.00000 -0.00001 0.00001 -0.00000 2.09974 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07931 0.00000 -0.00001 0.00001 0.00000 2.07932 A79 2.12240 -0.00000 0.00000 -0.00001 -0.00001 2.12240 A80 2.08147 -0.00000 0.00001 -0.00000 0.00000 2.08147 A81 2.07790 0.00002 0.00000 0.00001 0.00001 2.07791 A82 2.05370 -0.00001 -0.00003 0.00003 0.00000 2.05370 A83 2.15158 -0.00001 0.00003 -0.00004 -0.00001 2.15156 A84 3.14175 -0.00002 -0.00000 -0.00022 -0.00022 3.14152 A85 3.14050 0.00009 0.00076 0.00068 0.00144 3.14193 D1 0.00077 -0.00002 -0.00016 -0.00027 -0.00043 0.00034 D2 3.11365 -0.00001 0.00014 -0.00037 -0.00023 3.11342 D3 0.00643 0.00002 0.00014 0.00029 0.00044 0.00686 D4 -3.11465 0.00001 0.00008 0.00006 0.00014 -3.11451 D5 1.27337 -0.00001 0.00011 -0.00045 -0.00034 1.27303 D6 -0.83397 -0.00000 0.00016 -0.00052 -0.00036 -0.83433 D7 -2.93286 -0.00001 0.00015 -0.00051 -0.00036 -2.93322 D8 0.00083 0.00000 0.00001 0.00001 0.00002 0.00085 D9 3.11863 -0.00000 0.00008 -0.00018 -0.00010 3.11853 D10 -0.00135 -0.00000 0.00002 -0.00006 -0.00003 -0.00138 D11 -3.13394 0.00000 -0.00005 0.00011 0.00006 -3.13387 D12 -3.11655 0.00000 -0.00006 0.00016 0.00010 -3.11645 D13 0.03405 0.00001 -0.00013 0.00033 0.00020 0.03425 D14 -1.55912 0.00000 0.00006 0.00010 0.00016 -1.55896 D15 2.58157 0.00000 0.00004 0.00018 0.00021 2.58178 D16 0.54201 0.00001 0.00004 0.00019 0.00022 0.54223 D17 1.55340 -0.00000 0.00015 -0.00014 0.00002 1.55342 D18 -0.58909 0.00000 0.00013 -0.00006 0.00007 -0.58903 D19 -2.62865 0.00000 0.00013 -0.00005 0.00008 -2.62857 D20 -0.00008 -0.00000 -0.00003 0.00004 0.00000 -0.00007 D21 3.13443 -0.00000 -0.00001 0.00000 -0.00001 3.13442 D22 -0.00070 -0.00000 0.00005 -0.00007 -0.00002 -0.00072 D23 -3.13507 -0.00000 0.00002 -0.00003 -0.00001 -3.13509 D24 0.00120 0.00000 -0.00004 0.00007 0.00003 0.00123 D25 3.13339 -0.00000 0.00003 -0.00010 -0.00007 3.13332 D26 -0.00774 0.00001 0.00013 0.00016 0.00030 -0.00744 D27 -3.12034 0.00001 -0.00018 0.00028 0.00010 -3.12024 D28 0.01302 0.00000 -0.00002 0.00007 0.00005 0.01307 D29 -3.14044 -0.00000 -0.00005 -0.00005 -0.00010 -3.14053 D30 0.92801 -0.00000 0.00008 -0.00001 0.00008 0.92808 D31 3.04307 -0.00001 -0.00007 0.00014 0.00008 3.04315 D32 -1.12165 0.00001 0.00003 0.00010 0.00013 -1.12152 D33 3.05376 -0.00000 0.00015 -0.00013 0.00002 3.05379 D34 -1.11436 -0.00001 0.00000 0.00002 0.00002 -1.11433 D35 1.00411 0.00001 0.00009 -0.00002 0.00007 1.00418 D36 -1.13922 -0.00000 0.00007 -0.00001 0.00006 -1.13916 D37 0.97585 -0.00001 -0.00008 0.00014 0.00006 0.97591 D38 3.09431 0.00001 0.00001 0.00010 0.00011 3.09442 D39 -1.05553 0.00000 -0.00002 0.00001 -0.00000 -1.05553 D40 1.07428 0.00001 -0.00008 0.00015 0.00006 1.07434 D41 3.13979 0.00000 -0.00003 0.00005 0.00002 3.13980 D42 3.11839 -0.00000 0.00006 -0.00010 -0.00004 3.11835 D43 -1.03498 0.00000 -0.00001 0.00003 0.00002 -1.03496 D44 1.03052 0.00000 0.00004 -0.00007 -0.00003 1.03050 D45 1.00824 -0.00001 -0.00001 -0.00005 -0.00006 1.00817 D46 3.13805 -0.00001 -0.00008 0.00008 0.00000 3.13805 D47 -1.07963 -0.00001 -0.00003 -0.00001 -0.00005 -1.07968 D48 -0.00972 -0.00000 0.00010 -0.00017 -0.00006 -0.00978 D49 -3.13607 0.00000 -0.00003 0.00005 0.00002 -3.13605 D50 2.06784 0.00000 0.00012 -0.00017 -0.00005 2.06779 D51 -1.05852 0.00000 -0.00001 0.00004 0.00004 -1.05848 D52 -2.10655 0.00000 0.00021 -0.00023 -0.00002 -2.10657 D53 1.05028 0.00001 0.00008 -0.00001 0.00006 1.05034 D54 1.00362 0.00000 -0.00006 0.00020 0.00014 1.00377 D55 3.09758 0.00000 -0.00008 0.00026 0.00018 3.09775 D56 -1.09511 0.00000 -0.00006 0.00019 0.00013 -1.09498 D57 -1.14032 -0.00000 0.00008 0.00004 0.00012 -1.14020 D58 0.95363 0.00000 0.00006 0.00009 0.00015 0.95378 D59 3.04413 -0.00000 0.00008 0.00002 0.00010 3.04423 D60 3.08029 -0.00000 0.00002 0.00010 0.00012 3.08041 D61 -1.10894 0.00000 -0.00000 0.00016 0.00015 -1.10879 D62 0.98156 -0.00000 0.00002 0.00009 0.00010 0.98166 D63 2.38680 -0.00001 -0.00007 -0.00017 -0.00024 2.38656 D64 -0.78637 0.00000 0.00027 -0.00029 -0.00002 -0.78640 D65 -1.74350 -0.00000 -0.00020 -0.00000 -0.00021 -1.74371 D66 1.36651 0.00000 0.00014 -0.00012 0.00001 1.36652 D67 0.32602 -0.00000 -0.00016 -0.00004 -0.00020 0.32582 D68 -2.84716 0.00000 0.00018 -0.00015 0.00002 -2.84713 D69 -0.01217 -0.00002 -0.00011 -0.00026 -0.00037 -0.01254 D70 -3.14094 -0.00001 -0.00007 -0.00014 -0.00021 -3.14115 D71 3.10687 -0.00000 -0.00004 -0.00001 -0.00005 3.10682 D72 -0.02190 0.00000 -0.00000 0.00012 0.00011 -0.02179 D73 2.84297 0.00001 0.00004 0.00020 0.00024 2.84321 D74 -0.30024 0.00001 0.00005 0.00017 0.00022 -0.30002 D75 -0.31209 0.00000 0.00001 0.00007 0.00007 -0.31201 D76 2.82789 -0.00000 0.00001 0.00004 0.00005 2.82794 D77 3.12973 -0.00000 -0.00002 0.00001 -0.00000 3.12972 D78 -0.02940 -0.00000 0.00001 -0.00001 -0.00000 -0.02940 D79 -0.01026 0.00000 -0.00003 0.00005 0.00002 -0.01024 D80 3.11380 0.00000 0.00000 0.00002 0.00002 3.11382 D81 -3.13295 0.00000 0.00001 0.00001 0.00002 -3.13293 D82 0.00065 0.00000 0.00000 0.00001 0.00002 0.00067 D83 0.00706 0.00000 0.00001 -0.00002 -0.00001 0.00706 D84 3.14066 0.00000 0.00001 -0.00002 -0.00001 3.14065 D85 0.00660 0.00000 0.00003 -0.00003 -0.00000 0.00659 D86 3.13919 -0.00000 0.00003 -0.00005 -0.00002 3.13917 D87 -3.11767 0.00000 -0.00000 -0.00000 -0.00000 -3.11767 D88 0.01492 -0.00000 -0.00000 -0.00002 -0.00002 0.01490 D89 3.13849 -0.00000 -0.00001 -0.00005 -0.00007 3.13843 D90 0.00037 -0.00000 -0.00002 -0.00001 -0.00003 0.00035 D91 0.00588 -0.00000 -0.00001 -0.00004 -0.00005 0.00583 D92 -3.13224 -0.00000 -0.00002 0.00001 -0.00001 -3.13225 D93 3.14154 0.00001 0.00000 0.00008 0.00008 -3.14156 D94 0.00342 0.00000 0.00001 0.00003 0.00004 0.00347 D95 -0.00353 0.00000 0.00000 0.00004 0.00004 -0.00349 D96 3.14154 0.00000 0.00001 -0.00001 0.00001 3.14154 D97 -0.00025 -0.00000 -0.00000 -0.00002 -0.00003 -0.00028 D98 -3.13382 -0.00000 0.00000 -0.00002 -0.00002 -3.13384 D99 3.13786 0.00000 -0.00001 0.00002 0.00001 3.13787 D100 0.00429 0.00000 -0.00001 0.00002 0.00001 0.00431 D101 -3.12688 0.00000 -0.00006 0.00010 0.00004 -3.12684 D102 0.01493 0.00000 -0.00005 0.00011 0.00006 0.01499 D103 0.00027 -0.00000 0.00006 -0.00011 -0.00004 0.00023 D104 -3.14110 -0.00000 0.00007 -0.00009 -0.00002 -3.14113 D105 -0.01146 0.00000 0.00013 -0.00019 -0.00006 -0.01152 D106 3.12693 -0.00000 0.00002 -0.00003 -0.00002 3.12692 D107 -3.13835 0.00000 0.00001 0.00002 0.00003 -3.13833 D108 0.00004 0.00000 -0.00011 0.00017 0.00007 0.00011 D109 3.14084 0.00000 -0.00002 0.00003 0.00001 3.14085 D110 -0.00041 -0.00000 0.00002 -0.00004 -0.00002 -0.00042 D111 -0.00097 -0.00000 -0.00003 0.00002 -0.00001 -0.00098 D112 3.14097 -0.00000 0.00002 -0.00005 -0.00003 3.14093 D113 -3.14104 0.00000 -0.00003 0.00005 0.00003 -3.14101 D114 0.00055 -0.00000 0.00002 -0.00003 -0.00001 0.00054 D115 0.00020 0.00000 -0.00007 0.00013 0.00005 0.00026 D116 -3.14139 0.00000 -0.00003 0.00004 0.00001 -3.14138 D117 0.00012 -0.00000 0.00003 -0.00006 -0.00003 0.00009 D118 -3.14101 -0.00000 0.00003 -0.00007 -0.00004 -3.14105 D119 -3.14148 0.00000 -0.00001 0.00003 0.00001 -3.14146 D120 0.00058 -0.00000 -0.00002 0.00002 0.00000 0.00058 D121 3.13820 -0.00000 -0.00006 0.00006 0.00001 3.13821 D122 -0.00024 -0.00000 0.00006 -0.00009 -0.00003 -0.00027 D123 -0.00385 -0.00000 -0.00005 0.00007 0.00002 -0.00383 D124 3.14090 -0.00000 0.00006 -0.00008 -0.00002 3.14088 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002408 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-1.124730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978074 7.926878 6.674142 2 9 0 -1.988499 10.819236 2.821648 3 9 0 2.368810 9.375032 -0.053814 4 8 0 1.084556 8.418472 4.471282 5 7 0 1.125528 11.198351 5.088824 6 7 0 2.143838 10.919930 5.934265 7 7 0 2.700352 12.625242 4.565535 8 7 0 -0.492524 7.381428 6.490012 9 7 0 3.769356 4.253735 11.989316 10 6 0 3.059974 11.798809 5.581831 11 6 0 1.478435 12.214387 4.283740 12 6 0 -0.101842 10.428180 5.116329 13 6 0 -0.054926 9.191435 4.180307 14 6 0 -1.351213 8.339543 4.374187 15 6 0 -1.369088 7.118235 3.444218 16 6 0 -1.478633 7.879813 5.803629 17 6 0 -2.193850 7.228768 8.034427 18 6 0 -0.874617 7.012594 7.765533 19 6 0 2.985322 4.721694 11.278015 20 6 0 0.120915 6.429394 8.682145 21 6 0 -0.114097 6.371722 10.060205 22 6 0 0.818585 5.810235 10.914060 23 6 0 2.013763 5.301110 10.396826 24 6 0 2.263832 5.360268 9.023198 25 6 0 1.321875 5.920935 8.177565 26 6 0 0.070432 9.649207 2.730537 27 6 0 1.179657 9.294458 1.967004 28 6 0 1.284368 9.733616 0.659094 29 6 0 0.321777 10.524071 0.058259 30 6 0 -0.790094 10.885204 0.808501 31 6 0 -0.892126 10.445556 2.114896 32 1 0 4.018871 11.850736 6.078354 33 1 0 0.822423 12.619440 3.526921 34 1 0 0.911458 7.972257 5.323448 35 1 0 -2.207560 8.975184 4.140860 36 1 0 -2.744105 7.002983 8.935051 37 1 0 -1.026781 6.783200 10.475480 38 1 0 0.629579 5.771641 11.980388 39 1 0 3.190664 4.965282 8.623797 40 1 0 1.510217 5.961395 7.112016 41 1 0 1.954462 8.676862 2.399886 42 1 0 0.442266 10.846371 -0.968743 43 1 0 -1.578404 11.502161 0.394367 44 1 0 -0.930144 11.080931 4.842230 45 1 0 -0.239441 10.104966 6.147397 46 1 0 -0.487193 6.499176 3.617259 47 1 0 -2.260267 6.514690 3.627570 48 1 0 -1.377198 7.428196 2.397971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917997 0.000000 3 F 8.715027 5.416655 0.000000 4 O 4.647496 4.234222 4.800084 0.000000 5 N 5.482272 3.870527 5.596157 2.847941 0.000000 6 N 5.978274 5.174431 6.188248 3.085400 1.352496 7 N 7.665857 5.318659 5.657930 4.507394 2.188589 8 N 2.551348 5.245317 7.415075 2.763677 4.376107 9 N 9.341887 12.661154 13.161542 9.004111 10.140725 10 C 7.255550 5.836544 6.173564 4.069677 2.084631 11 C 6.630025 4.012953 5.260140 3.820902 1.343516 12 C 4.117766 2.996324 5.826115 2.421271 1.449261 13 C 4.045134 2.869563 4.882211 1.407324 2.499317 14 C 2.847237 2.994226 5.875202 2.438982 3.849381 15 C 3.697992 3.803770 5.594751 2.960717 5.057191 16 C 1.734454 4.218101 7.165761 2.938578 4.278469 17 C 1.718354 6.332984 9.531209 4.985914 5.954194 18 C 2.539996 6.338237 8.788806 4.082516 5.355922 19 C 8.187243 11.551149 12.265561 7.975631 9.149426 20 C 3.984754 7.620089 9.489298 4.755670 6.055092 21 C 4.699606 8.700026 10.838730 6.071409 7.039008 22 C 6.072207 9.922547 11.636375 6.955791 7.940993 23 C 6.758067 10.190738 11.222245 6.759693 7.983815 24 C 6.291512 9.292033 9.925799 5.609210 7.131497 25 C 4.977314 7.977329 8.987906 4.475549 6.118006 26 C 5.273691 2.369909 3.620818 2.360795 3.012407 27 C 6.427608 3.618367 2.346120 2.654770 3.656980 28 C 7.590357 4.070243 1.346415 4.037612 4.668318 29 C 7.836092 3.613976 2.350148 4.948753 5.138800 30 C 6.924210 2.343777 3.605950 4.797400 4.699876 31 C 5.610850 1.356897 4.059929 3.683599 3.671768 32 H 8.044181 6.910761 6.815812 4.793049 3.126693 33 H 6.809472 3.411661 5.073377 4.313776 2.133285 34 H 4.117631 4.772215 5.745137 0.977372 3.241690 35 H 2.847833 2.277901 6.220798 3.355166 4.117109 36 H 2.453576 7.246270 10.609817 6.048760 6.882488 37 H 4.423315 8.706069 11.362819 6.571320 7.289859 38 H 6.768785 10.780309 12.681930 7.974922 8.785715 39 H 7.115162 9.734343 9.768432 5.796860 7.457343 40 H 4.919310 7.365249 7.983684 3.632064 5.627344 41 H 6.569752 4.507172 2.584525 2.261456 3.778284 42 H 8.867686 4.502935 2.591043 5.991754 6.106133 43 H 7.360522 2.554654 4.506222 5.763830 5.426000 44 H 4.183057 2.295942 6.145277 3.359362 2.073736 45 H 3.538592 3.824917 6.766889 2.721505 2.044311 46 H 4.193728 4.642180 5.468462 2.623633 5.181566 47 H 3.433821 4.387765 6.569817 3.940061 5.961171 48 H 4.593161 3.471649 4.882007 3.367418 5.264827 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447500 6.433945 0.000000 9 N 9.151181 11.239992 7.628134 0.000000 10 C 1.317551 1.358373 5.740930 9.924073 0.000000 11 C 2.200594 1.319580 5.666552 11.313541 2.087824 12 C 2.440065 3.603158 3.364867 10.017379 3.477412 13 C 3.301307 4.419388 2.966876 9.999332 4.297123 14 C 4.616019 5.900764 2.476296 10.045110 5.734413 15 C 5.744029 6.938647 3.180329 10.374375 6.789237 16 C 4.730928 6.443283 1.300738 8.885525 6.000556 17 C 6.070494 8.068975 2.302831 7.749309 7.382625 18 C 5.266107 7.383915 1.381661 6.856977 6.569429 19 C 8.226900 10.373267 6.488033 1.157430 9.085023 20 C 5.639856 7.873277 2.467412 5.383493 6.861532 21 C 6.542770 8.787436 3.729476 4.825821 7.719056 22 C 7.256972 9.502059 4.874408 3.505127 8.325834 23 C 7.176525 9.387133 5.086492 2.591355 8.154681 24 C 6.361269 8.534703 4.254365 3.505549 7.343817 25 C 5.540575 7.739166 2.876269 4.826921 6.656442 26 C 4.022142 4.374984 4.426442 11.336584 4.657040 27 C 4.394425 4.489878 5.187819 11.513564 4.782712 28 C 5.474803 5.062292 6.533738 12.828803 5.625934 29 C 6.164744 5.512539 7.204633 13.912334 6.295437 30 C 5.906151 5.415372 6.681658 13.775906 6.200191 31 C 4.902009 4.864418 5.356324 12.552778 5.428630 32 H 2.098311 2.151040 6.363714 9.628922 1.081072 33 H 3.229516 2.146013 6.160012 12.258938 3.146859 34 H 3.252789 5.042305 1.918623 8.150386 4.396064 35 H 5.092446 6.131140 3.316613 10.936813 6.147859 36 H 6.945444 8.963514 3.345304 7.701433 8.242049 37 H 6.912886 9.107602 4.065374 5.629638 8.112071 38 H 8.084149 10.307278 5.830503 3.487451 9.120038 39 H 6.617194 8.682446 4.894556 3.488252 7.481158 40 H 5.135722 7.232416 2.532658 5.639846 6.230458 41 H 4.190352 4.564657 4.939131 10.715178 4.592763 42 H 7.110013 6.236311 8.277239 14.914546 7.118255 43 H 6.699593 6.080108 7.437503 14.682678 6.965079 44 H 3.266165 3.954992 4.073453 10.944256 4.121092 45 H 2.527768 4.182877 2.756645 9.188872 3.751680 46 H 5.642155 6.970535 3.005180 9.656684 6.672933 47 H 6.642525 7.926309 3.474151 10.554008 7.748936 48 H 6.090590 6.952269 4.186841 11.338347 6.994835 11 12 13 14 15 11 C 0.000000 12 C 2.526068 0.000000 13 C 3.391185 1.551733 0.000000 14 C 4.798907 2.544427 1.563224 0.000000 15 C 5.897792 3.918877 2.562617 1.535172 0.000000 16 C 5.462861 2.976929 2.526354 1.506947 2.481697 17 C 7.239456 4.809160 4.825069 3.916786 4.665026 18 C 6.687181 4.391091 4.274703 3.672760 4.350796 19 C 10.360070 8.947678 8.921836 8.919485 9.277535 20 C 7.392900 5.362364 5.284537 4.937036 5.489124 21 C 8.369017 6.395069 6.521309 6.142766 6.775217 22 C 9.241738 7.469021 7.585444 7.339984 7.892738 23 C 9.243906 7.658086 7.619660 7.538390 7.942568 24 C 8.370081 6.822299 6.596065 6.599843 6.885751 25 C 7.402292 5.631465 5.345075 5.240301 5.574888 26 C 3.312863 2.515647 1.525485 2.537298 2.997895 27 C 3.739321 3.584106 2.536439 3.621008 3.662541 28 C 4.396584 4.719210 3.806129 4.763575 4.651662 29 C 4.695713 5.076684 4.348460 5.118427 5.091509 30 C 4.357779 4.386336 3.844268 4.416940 4.633820 31 C 3.667725 3.103780 2.557274 3.122571 3.614645 32 H 3.131565 4.464239 5.222096 6.638559 7.639720 33 H 1.080367 2.860438 3.598315 4.874430 5.922230 34 H 4.404330 2.664813 1.930560 2.481063 3.075995 35 H 4.909116 2.738026 2.163828 1.091701 2.153277 36 H 8.162309 5.770283 5.884607 4.952578 5.661555 37 H 8.608807 6.546899 6.809795 6.305017 7.047558 38 H 10.073129 8.326682 8.544285 8.268733 8.869847 39 H 8.620751 7.279160 6.938215 7.076261 7.228733 40 H 6.862949 5.151084 4.634409 4.619424 4.804312 41 H 4.036036 3.830739 2.733556 3.865118 3.816534 42 H 5.525730 6.123646 5.431274 6.168279 6.054274 43 H 4.997875 5.062666 4.689752 5.088490 5.344549 44 H 2.719906 1.089632 2.185027 2.812752 4.224933 45 H 3.297571 1.089267 2.176701 2.738070 4.183758 46 H 6.080422 4.222887 2.784266 2.169429 1.091291 47 H 6.847993 4.710691 3.511981 2.171153 1.091827 48 H 5.883740 4.244515 2.834456 2.176387 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431430 0.000000 18 C 2.228446 1.363602 0.000000 19 C 7.737539 6.605309 5.699551 0.000000 20 C 3.598350 2.533116 1.473562 4.226063 0.000000 21 C 4.717493 3.027156 2.500925 3.716457 1.399145 22 C 5.973012 4.402191 3.771713 2.451966 2.418997 23 C 6.320127 5.196230 4.265633 1.433926 2.792138 24 C 5.542543 4.933547 3.763212 2.452045 2.418975 25 C 4.161205 3.753830 2.487181 3.717260 1.398369 26 C 3.869657 6.254338 5.761599 10.287679 6.766932 27 C 4.877234 7.243013 6.561241 10.529270 7.377170 28 C 6.126745 8.530404 7.909908 11.864826 8.754476 29 C 6.575930 8.989252 8.553590 12.909105 9.548724 30 C 5.870073 8.219127 7.962696 12.722159 9.092768 31 C 4.531421 6.861710 6.611750 11.478674 7.764314 32 H 6.787212 7.986657 7.085224 8.884139 7.166919 33 H 5.739540 7.646885 7.230663 11.275281 8.086106 34 H 2.439601 4.188689 3.174081 7.093937 3.779713 35 H 2.120371 4.267320 4.332061 9.797815 5.703167 36 H 3.489421 1.079298 2.205188 6.596976 2.932799 37 H 4.820055 2.742138 2.723893 4.581576 2.158342 38 H 6.858666 5.066121 4.644090 2.673058 3.401439 39 H 6.184673 5.870581 4.631912 2.673270 3.401527 40 H 3.784895 4.022088 2.686920 4.590026 2.148136 41 H 4.899683 7.145174 6.289963 9.773801 6.919521 42 H 7.639067 10.054513 9.629102 13.927020 10.618502 43 H 6.510873 8.775601 8.659423 13.610882 9.864477 44 H 3.387076 5.160061 5.010005 9.858504 6.122619 45 H 2.570035 3.956401 3.547474 8.105674 4.479356 46 H 2.769355 4.791279 4.197841 8.596800 5.101738 47 H 2.685097 4.464830 4.392115 9.447770 5.588026 48 H 3.436969 5.698801 5.407036 10.257286 6.537032 21 22 23 24 25 21 C 0.000000 22 C 1.383558 0.000000 23 C 2.405683 1.398281 0.000000 24 C 2.784415 2.422100 1.397458 0.000000 25 C 2.410303 2.784594 2.405829 1.384458 0.000000 26 C 8.031188 9.070142 9.025213 7.924871 6.718351 27 C 8.701499 9.608329 9.365066 8.151267 7.069084 28 C 10.081613 10.989732 10.723925 9.489139 8.430027 29 C 10.838400 11.845484 11.705901 10.526470 9.386810 30 C 10.316128 11.422148 11.444636 10.360146 9.132769 31 C 8.962666 10.091483 10.173490 9.140288 7.882256 32 H 7.934491 8.373382 8.097361 7.340193 6.844195 33 H 9.088170 10.046646 10.108058 9.218584 8.169939 34 H 5.103953 5.994823 5.838602 4.726474 3.538693 35 H 6.797003 8.065401 8.393778 7.543089 6.170927 36 H 2.929403 4.246396 5.260273 5.271216 4.275139 37 H 1.083864 2.131757 3.383443 3.868073 3.397073 38 H 2.144821 1.083636 2.155233 3.403672 3.868207 39 H 3.868176 3.403823 2.154417 1.083768 2.145872 40 H 3.390956 3.867395 3.388143 2.140539 1.082822 41 H 8.262753 9.055325 8.680453 7.413755 6.432485 42 H 11.915105 12.911441 12.743457 11.543584 10.425382 43 H 11.040562 12.198668 12.304710 11.266869 10.006991 44 H 7.076005 8.228330 8.539699 7.772256 6.543823 45 H 5.409518 6.502707 6.797912 6.086769 4.905650 46 H 6.454997 7.444662 7.324799 6.171663 4.939988 47 H 6.782719 7.941570 8.097095 7.135333 5.821232 48 H 7.837180 8.942205 8.944541 7.837542 6.554429 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402425 1.383638 0.000000 29 C 2.823054 2.427183 1.382897 0.000000 30 C 2.441806 2.784335 2.377366 1.389078 0.000000 31 C 1.392733 2.374697 2.713549 2.389452 1.382160 32 H 5.625369 5.612388 6.428692 7.188191 7.199288 33 H 3.165755 3.690049 4.094607 4.083239 3.605218 34 H 3.200417 3.617438 4.999765 5.880620 5.636069 35 H 2.762710 4.037428 4.989136 5.046209 4.094142 36 H 7.308907 8.318681 9.600856 10.029713 9.215781 37 H 8.330787 9.141606 10.507512 11.150391 10.503949 38 H 10.045293 10.629237 12.012398 12.838127 12.368308 39 H 8.148958 8.191386 9.476680 10.606559 10.581623 40 H 5.905107 6.139196 7.478025 8.484450 8.322837 41 H 2.145776 1.081266 2.143855 3.400156 3.865471 42 H 3.905911 3.401587 2.144112 1.083111 2.163057 43 H 3.407314 3.867045 3.375396 2.163403 1.083317 44 H 2.740480 3.988693 4.921174 4.976322 4.040902 45 H 3.461021 4.488479 5.708009 6.129292 5.423633 46 H 3.319626 3.649018 4.727661 5.433295 5.217098 47 H 4.007745 4.724158 5.633629 5.956683 5.404623 48 H 2.671914 3.194710 3.927161 4.236179 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465402 0.000000 33 H 3.107936 4.161489 0.000000 34 H 4.434516 5.026778 4.983146 0.000000 35 H 2.827878 7.126789 4.778945 3.483195 0.000000 36 H 7.861022 8.797686 8.573948 5.229370 5.211692 37 H 9.128546 8.394834 9.260870 5.631524 6.806354 38 H 11.022205 9.125606 10.880746 7.016909 8.931419 39 H 9.437604 7.387467 9.495938 5.012882 8.081885 40 H 7.130930 6.484298 7.593123 2.757001 5.633166 41 H 3.363416 5.278862 4.253897 3.183008 4.521329 42 H 3.383797 7.966331 4.847607 6.933422 6.052352 43 H 2.132512 7.984904 4.101851 6.554042 4.562637 44 H 2.800624 5.158813 2.677412 3.645123 2.560836 45 H 4.099155 4.602792 3.783785 2.559669 3.029207 46 H 4.242050 7.416252 6.259464 2.652786 3.060137 47 H 4.428510 8.596936 6.839670 3.880766 2.514016 48 H 3.069184 7.888070 5.749946 3.753980 2.473931 36 37 38 39 40 36 H 0.000000 37 H 2.317419 0.000000 38 H 4.708718 2.455917 0.000000 39 H 6.282563 4.951808 4.298380 0.000000 40 H 4.744220 4.292390 4.951017 2.470147 0.000000 41 H 8.221118 8.814135 10.098595 7.351264 5.456673 42 H 11.090976 12.232650 13.909277 11.582648 9.502746 43 H 9.723412 11.144582 13.112968 11.541157 9.239397 44 H 6.055684 7.086137 9.031866 8.287489 6.108759 45 H 4.864839 5.512380 7.318243 6.656915 4.600105 46 H 5.798827 6.885276 8.468672 6.398819 4.061057 47 H 5.351812 6.963294 8.869775 7.554840 5.163725 48 H 6.691985 8.110794 9.929454 8.105074 5.719344 41 42 43 44 45 41 H 0.000000 42 H 4.282660 0.000000 43 H 4.948289 2.524131 0.000000 44 H 4.479458 5.975444 4.514549 0.000000 45 H 4.571272 7.187062 6.069788 1.770040 0.000000 46 H 3.490844 6.386973 6.050424 4.763322 4.411882 47 H 4.893479 6.869734 5.982759 4.908685 4.829425 48 H 3.557967 5.131193 4.544458 4.417775 4.745291 46 47 48 46 H 0.000000 47 H 1.773172 0.000000 48 H 1.772527 1.768111 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298790 0.0724492 0.0654925 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4478995969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000550 0.000015 0.000041 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2583 2552. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864202 A.U. after 6 cycles NFock= 6 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 -0.000005486 -0.000003689 0.000001716 2 9 0.000003957 0.000007460 -0.000005332 3 9 0.000007221 -0.000001190 -0.000005839 4 8 -0.000001550 -0.000007988 -0.000004974 5 7 -0.000014999 0.000020956 0.000000831 6 7 0.000016377 -0.000001409 -0.000003262 7 7 0.000006385 0.000000107 -0.000001873 8 7 -0.000019806 0.000005224 -0.000005995 9 7 -0.000007274 0.000007997 -0.000008279 10 6 -0.000002540 -0.000006699 0.000008427 11 6 -0.000001055 -0.000013453 0.000009857 12 6 0.000004140 -0.000028112 -0.000007857 13 6 -0.000016915 0.000023976 -0.000009003 14 6 0.000001304 -0.000006328 0.000006424 15 6 0.000005259 0.000009281 0.000007429 16 6 0.000039997 -0.000008951 -0.000001635 17 6 -0.000002723 0.000004363 -0.000002027 18 6 0.000003755 -0.000005131 0.000007080 19 6 0.000011949 -0.000020790 0.000011758 20 6 0.000001980 -0.000001327 0.000000640 21 6 0.000002630 -0.000002790 -0.000014886 22 6 0.000010722 -0.000004337 -0.000009497 23 6 -0.000008164 0.000007075 0.000000012 24 6 -0.000005035 0.000001116 0.000005492 25 6 -0.000010309 0.000003747 0.000004988 26 6 0.000001330 -0.000005906 0.000006519 27 6 0.000006190 -0.000000259 -0.000003282 28 6 -0.000016887 0.000000866 0.000019720 29 6 0.000005869 0.000003745 -0.000006880 30 6 0.000004423 -0.000000668 -0.000004425 31 6 -0.000008196 -0.000002439 0.000012290 32 1 0.000002370 0.000002212 -0.000001603 33 1 -0.000000016 0.000004307 0.000000187 34 1 -0.000003987 0.000004851 -0.000001726 35 1 0.000000568 0.000003161 -0.000000846 36 1 0.000000902 0.000002196 0.000001755 37 1 -0.000002154 0.000000295 0.000000450 38 1 0.000001729 -0.000001723 -0.000000817 39 1 -0.000001976 -0.000000912 0.000001236 40 1 -0.000001741 0.000000651 -0.000002920 41 1 0.000000525 0.000000257 -0.000002511 42 1 -0.000001783 0.000001092 0.000001978 43 1 -0.000000535 0.000001581 -0.000000003 44 1 -0.000001950 0.000005591 -0.000009548 45 1 0.000004061 0.000001907 0.000005387 46 1 -0.000002675 0.000000765 -0.000000884 47 1 -0.000005491 -0.000002520 0.000000757 48 1 -0.000000397 0.000001844 0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039997 RMS 0.000008016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017240 RMS 0.000004590 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= -1.05D-07 DEPred=-1.12D-07 R= 9.36D-01 Trust test= 9.36D-01 RLast= 2.02D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00288 0.00320 0.00738 0.00955 Eigenvalues --- 0.00971 0.01114 0.01268 0.01563 0.01639 Eigenvalues --- 0.01811 0.01884 0.02031 0.02117 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 0.02577 0.03133 Eigenvalues --- 0.04392 0.04455 0.04659 0.05116 0.05400 Eigenvalues --- 0.05526 0.05602 0.05935 0.05999 0.06771 Eigenvalues --- 0.06919 0.08198 0.08577 0.09580 0.12704 Eigenvalues --- 0.15456 0.15701 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16017 0.16031 0.16098 0.16505 0.17185 Eigenvalues --- 0.18635 0.19299 0.20588 0.22007 0.22102 Eigenvalues --- 0.22375 0.22921 0.22997 0.23518 0.23650 Eigenvalues --- 0.23910 0.24415 0.24726 0.24944 0.24982 Eigenvalues --- 0.25015 0.25050 0.25190 0.25816 0.26158 Eigenvalues --- 0.26660 0.27921 0.28893 0.29665 0.30302 Eigenvalues --- 0.30906 0.32753 0.33593 0.34552 0.34667 Eigenvalues --- 0.34697 0.34745 0.35042 0.35063 0.35429 Eigenvalues --- 0.35497 0.35534 0.35568 0.35580 0.35621 Eigenvalues --- 0.35667 0.35838 0.35934 0.36111 0.36321 Eigenvalues --- 0.38074 0.40158 0.40444 0.42193 0.42800 Eigenvalues --- 0.43355 0.43696 0.44580 0.46084 0.46906 Eigenvalues --- 0.47010 0.47093 0.47246 0.47270 0.47652 Eigenvalues --- 0.48117 0.48566 0.49363 0.50604 0.52367 Eigenvalues --- 0.52571 0.53306 0.54019 0.56056 0.60384 Eigenvalues --- 0.64679 0.65761 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.94709622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05626 0.06956 0.03030 -0.14119 -0.03019 RFO-DIIS coefs: -0.04193 0.03831 0.02785 -0.00566 -0.00332 Iteration 1 RMS(Cart)= 0.00036727 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 3.27764 0.00001 0.00002 0.00001 0.00003 3.27767 R2 3.24722 -0.00000 -0.00001 -0.00000 -0.00001 3.24721 R3 2.56416 -0.00000 -0.00000 -0.00001 -0.00001 2.56416 R4 2.54435 0.00001 -0.00000 0.00002 0.00002 2.54437 R5 2.65946 -0.00000 0.00003 -0.00004 -0.00001 2.65945 R6 1.84697 -0.00000 -0.00002 0.00000 -0.00001 1.84695 R7 2.55585 0.00001 -0.00004 0.00006 0.00002 2.55587 R8 2.53888 -0.00001 0.00004 -0.00005 -0.00001 2.53886 R9 2.73871 0.00000 0.00003 -0.00001 0.00002 2.73873 R10 2.48981 -0.00001 -0.00001 -0.00000 -0.00001 2.48980 R11 2.56695 -0.00000 0.00003 -0.00002 0.00001 2.56696 R12 2.49364 0.00000 -0.00004 0.00005 0.00001 2.49365 R13 2.45804 -0.00002 0.00001 -0.00003 -0.00002 2.45802 R14 2.61096 0.00000 -0.00001 0.00002 0.00001 2.61097 R15 2.18723 -0.00001 0.00001 -0.00002 -0.00000 2.18722 R16 2.04293 0.00000 -0.00001 0.00001 0.00000 2.04293 R17 2.04160 0.00000 -0.00001 0.00002 0.00001 2.04160 R18 2.93235 -0.00001 0.00004 -0.00007 -0.00003 2.93232 R19 2.05911 0.00001 -0.00001 0.00003 0.00001 2.05912 R20 2.05842 0.00000 -0.00001 0.00002 0.00001 2.05842 R21 2.95407 -0.00001 0.00006 -0.00006 0.00000 2.95407 R22 2.88275 -0.00001 0.00000 -0.00005 -0.00005 2.88270 R23 2.90105 -0.00001 0.00000 -0.00004 -0.00004 2.90102 R24 2.84772 -0.00000 -0.00004 0.00003 -0.00000 2.84771 R25 2.06302 0.00000 -0.00002 0.00002 -0.00000 2.06302 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00001 2.06223 R27 2.06325 0.00001 -0.00001 0.00002 0.00002 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78463 -0.00001 0.00002 -0.00003 -0.00001 2.78462 R32 2.70973 0.00001 -0.00002 0.00004 0.00002 2.70974 R33 2.64400 -0.00001 0.00002 -0.00004 -0.00002 2.64398 R34 2.64253 -0.00001 0.00002 -0.00004 -0.00002 2.64251 R35 2.61454 0.00000 0.00000 0.00001 0.00001 2.61456 R36 2.04821 0.00000 -0.00001 0.00001 0.00000 2.04821 R37 2.64237 -0.00001 0.00001 -0.00004 -0.00003 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04777 R39 2.64081 -0.00001 0.00001 -0.00002 -0.00001 2.64080 R40 2.61625 0.00000 0.00000 0.00001 0.00001 2.61626 R41 2.04803 -0.00000 -0.00000 -0.00001 -0.00001 2.04802 R42 2.04624 0.00000 -0.00001 0.00001 0.00000 2.04624 R43 2.63155 0.00000 0.00001 0.00000 0.00001 2.63156 R44 2.63188 0.00001 -0.00001 0.00001 -0.00000 2.63188 R45 2.61470 -0.00001 -0.00000 -0.00002 -0.00002 2.61467 R46 2.04330 -0.00000 0.00001 -0.00001 0.00000 2.04330 R47 2.61330 -0.00000 0.00001 -0.00001 0.00000 2.61330 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 2.04717 0.00000 -0.00000 0.00001 0.00000 2.04717 A1 1.56254 0.00000 -0.00003 0.00004 0.00001 1.56255 A2 1.86254 -0.00001 0.00013 -0.00018 -0.00005 1.86249 A3 1.90974 -0.00000 0.00007 -0.00009 -0.00002 1.90972 A4 2.11341 0.00000 -0.00010 0.00008 -0.00002 2.11339 A5 2.25974 0.00000 0.00003 0.00000 0.00003 2.25977 A6 1.79158 0.00000 -0.00013 0.00015 0.00002 1.79160 A7 1.78800 0.00000 -0.00011 0.00011 0.00000 1.78800 A8 1.96035 0.00000 -0.00003 0.00005 0.00002 1.96037 A9 2.00631 -0.00000 0.00015 -0.00016 -0.00002 2.00630 A10 2.12461 0.00001 -0.00008 0.00011 0.00004 2.12465 A11 2.15224 -0.00000 -0.00007 0.00005 -0.00002 2.15222 A12 1.92914 0.00000 0.00002 -0.00001 0.00001 1.92916 A13 2.14577 0.00000 -0.00002 0.00001 -0.00001 2.14576 A14 2.20823 -0.00000 0.00000 0.00000 0.00000 2.20823 A15 1.96763 0.00002 0.00004 0.00003 0.00007 1.96769 A16 1.89722 -0.00001 0.00004 -0.00007 -0.00003 1.89719 A17 1.85733 -0.00001 -0.00003 -0.00003 -0.00006 1.85728 A18 1.92698 -0.00001 0.00003 -0.00006 -0.00003 1.92695 A19 1.91591 -0.00000 -0.00004 0.00006 0.00002 1.91593 A20 1.89636 0.00001 -0.00004 0.00007 0.00003 1.89639 A21 1.91507 0.00001 -0.00001 0.00003 0.00001 1.91509 A22 1.92459 -0.00001 -0.00004 -0.00006 -0.00009 1.92450 A23 1.87002 -0.00001 0.00001 -0.00008 -0.00007 1.86995 A24 1.91182 -0.00001 0.00002 -0.00002 0.00000 1.91182 A25 1.91409 0.00000 -0.00000 0.00006 0.00006 1.91415 A26 1.92788 0.00001 0.00001 0.00007 0.00008 1.92796 A27 1.94772 0.00000 -0.00001 0.00001 -0.00001 1.94772 A28 1.93266 -0.00000 -0.00013 0.00012 -0.00001 1.93265 A29 1.88248 -0.00000 0.00010 -0.00010 -0.00000 1.88247 A30 1.90809 -0.00000 0.00007 -0.00005 0.00002 1.90811 A31 1.90139 -0.00000 -0.00000 -0.00001 -0.00001 1.90138 A32 1.89024 0.00000 -0.00003 0.00003 0.00001 1.89024 A33 1.92392 0.00000 0.00006 -0.00002 0.00004 1.92395 A34 1.92575 0.00000 -0.00002 0.00002 -0.00001 1.92574 A35 1.93362 -0.00000 -0.00004 0.00000 -0.00004 1.93359 A36 1.89590 -0.00000 0.00000 -0.00000 0.00000 1.89590 A37 1.89565 0.00000 0.00002 -0.00001 0.00001 1.89566 A38 1.88805 0.00000 -0.00002 0.00001 -0.00000 1.88805 A39 1.98335 -0.00000 0.00004 -0.00006 -0.00002 1.98333 A40 2.14230 -0.00001 -0.00002 -0.00006 -0.00008 2.14223 A41 2.15716 0.00002 -0.00002 0.00011 0.00010 2.15725 A42 1.92819 -0.00000 0.00003 -0.00003 0.00000 1.92819 A43 2.10934 0.00000 -0.00002 0.00002 0.00001 2.10934 A44 2.24545 0.00000 -0.00001 0.00001 -0.00001 2.24544 A45 1.99026 -0.00000 0.00000 -0.00001 -0.00001 1.99026 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08642 A47 2.20644 0.00000 -0.00000 0.00001 0.00000 2.20644 A48 2.11239 0.00000 0.00001 0.00001 0.00002 2.11240 A49 2.09402 0.00000 -0.00001 0.00001 -0.00000 2.09402 A50 2.07678 -0.00000 0.00000 -0.00002 -0.00002 2.07676 A51 2.10754 0.00000 -0.00000 0.00001 0.00001 2.10755 A52 2.09805 -0.00000 0.00001 -0.00001 -0.00001 2.09804 A53 2.07746 -0.00000 -0.00000 0.00000 -0.00000 2.07746 A54 2.08942 0.00000 -0.00001 0.00003 0.00001 2.08943 A55 2.09921 -0.00000 -0.00001 0.00001 0.00000 2.09921 A56 2.09453 -0.00000 0.00002 -0.00004 -0.00001 2.09451 A57 2.09318 0.00000 -0.00001 0.00002 0.00001 2.09319 A58 2.09429 0.00000 -0.00002 0.00003 0.00001 2.09430 A59 2.09571 -0.00001 0.00003 -0.00005 -0.00002 2.09569 A60 2.08953 0.00000 -0.00002 0.00003 0.00001 2.08954 A61 2.09422 -0.00000 0.00002 -0.00004 -0.00001 2.09421 A62 2.09943 -0.00000 -0.00000 0.00000 0.00000 2.09943 A63 2.10736 0.00000 0.00001 -0.00000 0.00001 2.10736 A64 2.08389 -0.00000 -0.00001 -0.00001 -0.00002 2.08387 A65 2.09191 0.00000 0.00000 0.00001 0.00001 2.09193 A66 2.10609 -0.00001 -0.00001 -0.00003 -0.00004 2.10605 A67 2.13517 0.00001 0.00002 0.00002 0.00004 2.13521 A68 2.04183 -0.00000 -0.00001 0.00001 -0.00000 2.04183 A69 2.09176 -0.00000 0.00001 -0.00001 0.00000 2.09176 A70 2.09068 0.00000 0.00001 0.00001 0.00002 2.09070 A71 2.10075 -0.00000 -0.00002 -0.00000 -0.00002 2.10073 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07466 -0.00000 0.00002 -0.00003 -0.00001 2.07465 A74 2.14057 0.00001 -0.00002 0.00003 0.00001 2.14058 A75 2.06134 -0.00000 0.00001 -0.00003 -0.00001 2.06132 A76 2.09974 0.00000 -0.00001 0.00002 0.00001 2.09976 A77 2.12211 0.00000 -0.00000 0.00000 -0.00000 2.12211 A78 2.07932 0.00000 -0.00001 0.00002 0.00001 2.07933 A79 2.12240 -0.00000 -0.00000 -0.00001 -0.00001 2.12239 A80 2.08147 -0.00000 0.00001 -0.00001 -0.00000 2.08147 A81 2.07791 0.00001 0.00000 0.00003 0.00003 2.07795 A82 2.05370 -0.00001 -0.00001 -0.00001 -0.00002 2.05368 A83 2.15156 -0.00001 0.00001 -0.00002 -0.00001 2.15155 A84 3.14152 -0.00000 -0.00008 0.00004 -0.00004 3.14149 A85 3.14193 -0.00001 -0.00000 -0.00012 -0.00013 3.14181 D1 0.00034 0.00000 -0.00001 0.00008 0.00007 0.00041 D2 3.11342 0.00000 0.00005 0.00001 0.00006 3.11348 D3 0.00686 -0.00000 -0.00002 -0.00004 -0.00006 0.00681 D4 -3.11451 -0.00000 0.00002 -0.00010 -0.00008 -3.11459 D5 1.27303 -0.00000 -0.00010 -0.00009 -0.00019 1.27284 D6 -0.83433 0.00000 -0.00010 -0.00004 -0.00014 -0.83447 D7 -2.93322 -0.00000 -0.00010 -0.00004 -0.00014 -2.93336 D8 0.00085 0.00000 0.00002 0.00003 0.00005 0.00091 D9 3.11853 -0.00000 0.00006 -0.00010 -0.00005 3.11849 D10 -0.00138 -0.00000 -0.00001 -0.00003 -0.00003 -0.00142 D11 -3.13387 0.00000 0.00008 -0.00004 0.00004 -3.13384 D12 -3.11645 0.00000 -0.00004 0.00012 0.00008 -3.11637 D13 0.03425 0.00000 0.00005 0.00011 0.00015 0.03440 D14 -1.55896 0.00000 0.00030 0.00013 0.00042 -1.55854 D15 2.58178 0.00000 0.00021 0.00023 0.00044 2.58221 D16 0.54223 0.00000 0.00025 0.00020 0.00045 0.54268 D17 1.55342 0.00000 0.00034 -0.00004 0.00030 1.55372 D18 -0.58903 0.00000 0.00025 0.00006 0.00031 -0.58872 D19 -2.62857 0.00000 0.00029 0.00003 0.00032 -2.62825 D20 -0.00007 -0.00000 -0.00003 -0.00003 -0.00006 -0.00013 D21 3.13442 -0.00000 0.00003 -0.00005 -0.00002 3.13439 D22 -0.00072 0.00000 0.00002 0.00002 0.00004 -0.00068 D23 -3.13509 0.00000 -0.00003 0.00004 0.00000 -3.13508 D24 0.00123 -0.00000 -0.00001 0.00001 -0.00000 0.00123 D25 3.13332 -0.00000 -0.00010 0.00002 -0.00008 3.13324 D26 -0.00744 -0.00000 0.00004 -0.00010 -0.00006 -0.00750 D27 -3.12024 -0.00000 -0.00002 -0.00002 -0.00004 -3.12029 D28 0.01307 0.00000 -0.00006 0.00007 0.00001 0.01308 D29 -3.14053 0.00000 -0.00005 0.00008 0.00003 -3.14050 D30 0.92808 0.00000 -0.00034 0.00002 -0.00032 0.92777 D31 3.04315 -0.00001 -0.00037 -0.00005 -0.00042 3.04273 D32 -1.12152 0.00000 -0.00035 0.00006 -0.00028 -1.12180 D33 3.05379 0.00000 -0.00024 -0.00009 -0.00033 3.05346 D34 -1.11433 -0.00001 -0.00028 -0.00016 -0.00043 -1.11476 D35 1.00418 0.00000 -0.00025 -0.00004 -0.00029 1.00389 D36 -1.13916 0.00000 -0.00030 -0.00000 -0.00030 -1.13946 D37 0.97591 -0.00001 -0.00033 -0.00007 -0.00040 0.97550 D38 3.09442 0.00000 -0.00031 0.00004 -0.00027 3.09416 D39 -1.05553 0.00000 -0.00001 0.00000 -0.00001 -1.05554 D40 1.07434 -0.00000 -0.00002 0.00003 0.00001 1.07435 D41 3.13980 0.00000 -0.00007 0.00007 0.00001 3.13981 D42 3.11835 0.00000 0.00001 0.00002 0.00003 3.11838 D43 -1.03496 0.00000 0.00001 0.00004 0.00005 -1.03491 D44 1.03050 0.00000 -0.00004 0.00009 0.00005 1.03055 D45 1.00817 -0.00000 -0.00001 -0.00009 -0.00010 1.00807 D46 3.13805 -0.00001 -0.00002 -0.00007 -0.00008 3.13797 D47 -1.07968 -0.00000 -0.00006 -0.00002 -0.00008 -1.07976 D48 -0.00978 -0.00000 0.00002 -0.00005 -0.00003 -0.00981 D49 -3.13605 -0.00000 0.00001 -0.00001 0.00000 -3.13605 D50 2.06779 0.00000 0.00001 -0.00003 -0.00002 2.06778 D51 -1.05848 0.00000 0.00001 0.00001 0.00002 -1.05847 D52 -2.10657 0.00000 0.00005 0.00003 0.00008 -2.10649 D53 1.05034 0.00001 0.00004 0.00007 0.00011 1.05045 D54 1.00377 -0.00000 0.00007 0.00005 0.00012 1.00388 D55 3.09775 -0.00000 0.00010 0.00004 0.00014 3.09789 D56 -1.09498 -0.00000 0.00004 0.00007 0.00011 -1.09488 D57 -1.14020 0.00000 0.00020 -0.00008 0.00012 -1.14009 D58 0.95378 0.00000 0.00022 -0.00008 0.00014 0.95392 D59 3.04423 0.00000 0.00016 -0.00006 0.00010 3.04434 D60 3.08041 -0.00000 0.00019 -0.00008 0.00010 3.08051 D61 -1.10879 -0.00000 0.00021 -0.00009 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3.11382 0.00000 0.00002 -0.00001 0.00002 3.11383 D81 -3.13293 -0.00000 0.00000 -0.00002 -0.00002 -3.13295 D82 0.00067 -0.00000 -0.00000 -0.00000 -0.00000 0.00066 D83 0.00706 -0.00000 0.00000 -0.00001 -0.00001 0.00704 D84 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D85 0.00659 -0.00000 0.00000 -0.00001 -0.00001 0.00658 D86 3.13917 -0.00000 0.00001 -0.00002 -0.00001 3.13916 D87 -3.11767 -0.00000 -0.00002 0.00001 -0.00001 -3.11768 D88 0.01490 0.00000 -0.00002 0.00001 -0.00001 0.01489 D89 3.13843 0.00000 -0.00001 0.00000 -0.00000 3.13842 D90 0.00035 0.00000 -0.00000 0.00001 0.00000 0.00035 D91 0.00583 0.00000 -0.00001 0.00001 -0.00001 0.00582 D92 -3.13225 0.00000 -0.00001 0.00001 -0.00000 -3.13225 D93 -3.14156 -0.00000 0.00001 0.00000 0.00001 -3.14156 D94 0.00347 -0.00000 0.00001 -0.00000 0.00001 0.00347 D95 -0.00349 -0.00000 0.00001 -0.00000 0.00000 -0.00348 D96 3.14154 -0.00000 0.00001 -0.00001 -0.00000 3.14154 D97 -0.00028 0.00000 -0.00000 0.00001 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 -0.00001 -0.00001 -3.13385 D99 3.13787 0.00000 -0.00001 0.00001 0.00001 3.13787 D100 0.00431 -0.00000 0.00000 -0.00001 -0.00001 0.00430 D101 -3.12684 0.00000 0.00000 0.00002 0.00002 -3.12681 D102 0.01499 0.00000 0.00004 -0.00001 0.00003 0.01502 D103 0.00023 -0.00000 0.00001 -0.00001 -0.00001 0.00023 D104 -3.14113 -0.00000 0.00004 -0.00004 0.00000 -3.14113 D105 -0.01152 0.00000 0.00009 -0.00004 0.00005 -0.01148 D106 3.12692 -0.00000 -0.00001 -0.00000 -0.00001 3.12690 D107 -3.13833 0.00000 0.00009 -0.00001 0.00008 -3.13825 D108 0.00011 0.00000 -0.00002 0.00003 0.00002 0.00013 D109 3.14085 -0.00000 0.00001 -0.00003 -0.00002 3.14083 D110 -0.00042 0.00000 -0.00001 0.00001 -0.00000 -0.00043 D111 -0.00098 -0.00000 -0.00003 0.00000 -0.00002 -0.00100 D112 3.14093 0.00000 -0.00005 0.00004 -0.00001 3.14092 D113 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D114 0.00054 0.00000 -0.00003 0.00004 0.00001 0.00055 D115 0.00026 -0.00000 0.00003 -0.00002 0.00000 0.00026 D116 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00009 0.00000 -0.00003 0.00004 0.00001 0.00010 D118 -3.14105 -0.00000 -0.00005 0.00003 -0.00002 -3.14107 D119 -3.14146 0.00000 -0.00000 0.00001 0.00001 -3.14145 D120 0.00058 -0.00000 -0.00002 0.00000 -0.00002 0.00056 D121 3.13821 -0.00000 -0.00007 -0.00001 -0.00008 3.13813 D122 -0.00027 -0.00000 0.00003 -0.00005 -0.00002 -0.00029 D123 -0.00383 -0.00000 -0.00005 0.00000 -0.00005 -0.00388 D124 3.14088 0.00000 0.00004 -0.00004 0.00001 3.14088 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002219 0.000006 NO RMS Displacement 0.000367 0.000004 NO Predicted change in Energy=-1.966226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978069 7.926816 6.674102 2 9 0 -1.988595 10.819446 2.821350 3 9 0 2.368772 9.374871 -0.053842 4 8 0 1.084337 8.418470 4.471026 5 7 0 1.125494 11.198156 5.089084 6 7 0 2.143722 10.919180 5.934461 7 7 0 2.700681 12.624888 4.566425 8 7 0 -0.492523 7.381402 6.489938 9 7 0 3.769670 4.254280 11.989344 10 6 0 3.060061 11.798005 5.582448 11 6 0 1.478688 12.214403 4.284403 12 6 0 -0.102010 10.428164 5.116198 13 6 0 -0.055132 9.191473 4.180127 14 6 0 -1.351357 8.339504 4.374105 15 6 0 -1.369236 7.118232 3.444125 16 6 0 -1.478629 7.879768 5.803556 17 6 0 -2.193797 7.228834 8.034417 18 6 0 -0.874574 7.012637 7.765497 19 6 0 2.985567 4.722050 11.277997 20 6 0 0.120989 6.429507 8.682113 21 6 0 -0.114077 6.371658 10.060144 22 6 0 0.818661 5.810251 10.914001 23 6 0 2.013946 5.301377 10.396804 24 6 0 2.264062 5.360707 9.023198 25 6 0 1.322051 5.921293 8.177563 26 6 0 0.070246 9.649209 2.730372 27 6 0 1.179495 9.294389 1.966899 28 6 0 1.284294 9.733513 0.658997 29 6 0 0.321780 10.524001 0.058082 30 6 0 -0.790108 10.885201 0.808257 31 6 0 -0.892238 10.445601 2.114670 32 1 0 4.018944 11.849561 6.079039 33 1 0 0.822784 12.619917 3.527733 34 1 0 0.911276 7.972377 5.323255 35 1 0 -2.207756 8.975099 4.140846 36 1 0 -2.744011 7.003146 8.935092 37 1 0 -1.026858 6.782934 10.475411 38 1 0 0.629609 5.771529 11.980314 39 1 0 3.190979 4.965916 8.623813 40 1 0 1.510431 5.961896 7.112024 41 1 0 1.954257 8.676757 2.399810 42 1 0 0.442337 10.846275 -0.968920 43 1 0 -1.578354 11.502201 0.394063 44 1 0 -0.930122 11.081091 4.841914 45 1 0 -0.239895 10.104936 6.147227 46 1 0 -0.487365 6.499137 3.617134 47 1 0 -2.260443 6.514702 3.627448 48 1 0 -1.377345 7.428249 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918340 0.000000 3 F 8.714975 5.416657 0.000000 4 O 4.647409 4.234269 4.799886 0.000000 5 N 5.482078 3.870865 5.596409 2.847867 0.000000 6 N 5.977797 5.174694 6.188320 3.085043 1.352508 7 N 7.665663 5.319231 5.658589 4.507286 2.188596 8 N 2.551339 5.245657 7.414984 2.763694 4.375841 9 N 9.341910 12.661403 13.161356 9.004254 10.140151 10 C 7.255124 5.836966 6.173914 4.069398 2.084652 11 C 6.629988 4.013537 5.260756 3.820922 1.343509 12 C 4.117708 2.996437 5.826105 2.421268 1.449272 13 C 4.045099 2.869643 4.882155 1.407319 2.499371 14 C 2.847190 2.994534 5.875207 2.438900 3.849399 15 C 3.697959 3.804004 5.594720 2.960602 5.057208 16 C 1.734469 4.218450 7.165677 2.938474 4.278274 17 C 1.718347 6.333299 9.531131 4.985896 5.953839 18 C 2.539991 6.338567 8.788714 4.082553 5.355561 19 C 8.187266 11.551425 12.265389 7.975780 9.148905 20 C 3.984746 7.620397 9.489183 4.755761 6.054659 21 C 4.699600 8.700389 10.838659 6.071563 7.038683 22 C 6.072211 9.922889 11.636277 6.955956 7.940612 23 C 6.758080 10.191022 11.222088 6.759829 7.983310 24 C 6.291510 9.292246 9.925580 5.609272 7.130876 25 C 4.977303 7.977549 8.987705 4.475580 6.117402 26 C 5.273696 2.369929 3.620819 2.360714 3.012691 27 C 6.427546 3.618381 2.346114 2.654607 3.657223 28 C 7.590348 4.070237 1.346423 4.037435 4.668625 29 C 7.836205 3.613970 2.350149 4.948619 5.139205 30 C 6.924403 2.343767 3.605944 4.797310 4.700315 31 C 5.611006 1.356892 4.059937 3.683547 3.672154 32 H 8.043644 6.911165 6.816112 4.792704 3.126722 33 H 6.809649 3.412408 5.074256 4.313974 2.133273 34 H 4.117507 4.772273 5.744950 0.977366 3.241354 35 H 2.847748 2.278314 6.220918 3.355105 4.117243 36 H 2.453574 7.246561 10.609739 6.048742 6.882075 37 H 4.423307 8.706493 11.362817 6.571512 7.289673 38 H 6.768787 10.780681 12.681864 7.975116 8.785399 39 H 7.115156 9.734494 9.768142 5.796870 7.456631 40 H 4.919280 7.365383 7.983407 3.631967 5.626622 41 H 6.569613 4.507205 2.584491 2.261284 3.778424 42 H 8.867818 4.502921 2.591052 5.991612 6.106549 43 H 7.360806 2.554638 4.506213 5.763761 5.426459 44 H 4.183354 2.295975 6.145105 3.359338 2.073730 45 H 3.538277 3.824910 6.766934 2.721656 2.044281 46 H 4.193677 4.642417 5.468403 2.623588 5.181576 47 H 3.433825 4.387997 6.569786 3.939988 5.961182 48 H 4.593128 3.471766 4.881982 3.367236 5.264874 6 7 8 9 10 6 N 0.000000 7 N 2.256361 0.000000 8 N 4.446821 6.433553 0.000000 9 N 9.150203 11.238752 7.628148 0.000000 10 C 1.317544 1.358378 5.740276 9.922684 0.000000 11 C 2.200583 1.319584 5.666388 11.312748 2.087834 12 C 2.440074 3.603182 3.364881 10.017329 3.477434 13 C 3.301154 4.419510 2.966968 9.999443 4.297085 14 C 4.615735 5.900891 2.476349 10.045190 5.734276 15 C 5.743680 6.938807 3.180387 10.374552 6.789063 16 C 4.730390 6.443081 1.300728 8.885538 6.000098 17 C 6.069806 8.068475 2.302830 7.749346 7.381904 18 C 5.265348 7.383351 1.381666 6.856998 6.568623 19 C 8.225966 10.372136 6.488049 1.157428 9.083720 20 C 5.638990 7.872512 2.467414 5.383518 6.860528 21 C 6.542085 8.786735 3.729500 4.825826 7.718171 22 C 7.256222 9.501210 4.874428 3.505120 8.324814 23 C 7.175588 9.386093 5.086501 2.591363 8.153438 24 C 6.360142 8.533568 4.254336 3.505575 7.342424 25 C 5.539451 7.738160 2.876226 4.826950 6.655151 26 C 4.022227 4.375493 4.426510 11.336646 4.657322 27 C 4.394454 4.490408 5.187779 11.513519 4.782972 28 C 5.474937 5.063022 6.533711 12.828711 5.626352 29 C 6.165020 5.513443 7.204707 13.912310 6.296022 30 C 5.906478 5.416267 6.681817 13.775972 6.200800 31 C 4.902257 4.865127 5.356497 12.552889 5.429101 32 H 2.098325 2.151035 6.362910 9.627156 1.081072 33 H 3.229508 2.146020 6.160092 12.258339 3.146871 34 H 3.252099 5.041887 1.918607 8.150546 4.395440 35 H 5.092334 6.131462 3.316644 10.936849 6.147919 36 H 6.944714 8.962919 3.345303 7.701477 8.241247 37 H 6.912405 9.107090 4.065424 5.629632 8.111408 38 H 8.083514 10.306484 5.830531 3.487422 9.119112 39 H 6.615944 8.681166 4.894505 3.488282 7.479604 40 H 5.134431 7.231337 2.532551 5.639890 6.229055 41 H 4.190240 4.564987 4.939010 10.715091 4.592839 42 H 7.110323 6.237277 8.277311 14.914495 7.118897 43 H 6.699983 6.081050 7.437721 14.682787 6.965754 44 H 3.266250 3.954988 4.073718 10.944366 4.121154 45 H 2.527824 4.182831 2.756612 9.188967 3.751688 46 H 5.641755 6.970625 3.005232 9.656895 6.672682 47 H 6.642169 7.926462 3.474271 10.554292 7.748747 48 H 6.090304 6.952544 4.186874 11.338506 6.994763 11 12 13 14 15 11 C 0.000000 12 C 2.526091 0.000000 13 C 3.391398 1.551719 0.000000 14 C 4.799170 2.544419 1.563226 0.000000 15 C 5.898109 3.918845 2.562596 1.535151 0.000000 16 C 5.462839 2.976888 2.526348 1.506946 2.481696 17 C 7.239175 4.809084 4.825080 3.916782 4.665074 18 C 6.686870 4.391067 4.274774 3.672797 4.350873 19 C 10.359363 8.947661 8.921960 8.919564 9.277691 20 C 7.392443 5.362344 5.284634 4.937087 5.489228 21 C 8.368617 6.395154 6.521460 6.142827 6.775286 22 C 9.241232 7.469088 7.585594 7.340050 7.892829 23 C 9.243261 7.658069 7.619778 7.538460 7.942709 24 C 8.369357 6.822175 6.596118 6.599890 6.885913 25 C 7.401652 5.631322 5.345111 5.240338 5.575044 26 C 3.313448 2.515673 1.525460 2.537348 2.997899 27 C 3.739896 3.584102 2.536390 3.621002 3.662497 28 C 4.397291 4.719218 3.806077 4.763606 4.651651 29 C 4.696561 5.076744 4.348442 5.118542 5.091571 30 C 4.358647 4.386425 3.844270 4.417108 4.633924 31 C 3.668472 3.103858 2.557282 3.122736 3.614743 32 H 3.131570 4.464268 5.222011 6.638330 7.639420 33 H 1.080370 2.860462 3.598691 4.874953 5.922878 34 H 4.404084 2.664679 1.930514 2.480963 3.075944 35 H 4.909538 2.738042 2.163827 1.091701 2.153251 36 H 8.161942 5.770171 5.884602 4.952570 5.661623 37 H 8.608554 6.547077 6.809987 6.305089 7.047598 38 H 10.072666 8.326800 8.544461 8.268805 8.869921 39 H 8.619917 7.278962 6.938221 7.076293 7.228913 40 H 6.862236 5.150810 4.634348 4.619421 4.804486 41 H 4.036433 3.830722 2.733515 3.865056 3.816438 42 H 5.526590 6.123708 5.431255 6.168399 6.054343 43 H 4.998747 5.062776 4.689770 5.088704 5.344697 44 H 2.719849 1.089639 2.185000 2.812931 4.225031 45 H 3.297497 1.089270 2.176703 2.737893 4.183608 46 H 6.080697 4.222908 2.784324 2.169433 1.091287 47 H 6.848304 4.710668 3.511973 2.171137 1.091836 48 H 5.884139 4.244424 2.834352 2.176342 1.091225 16 17 18 19 20 16 C 0.000000 17 C 2.431445 0.000000 18 C 2.228455 1.363601 0.000000 19 C 7.737554 6.605346 5.699574 0.000000 20 C 3.598350 2.533114 1.473557 4.226090 0.000000 21 C 4.717514 3.027136 2.500923 3.716473 1.399133 22 C 5.973030 4.402191 3.771718 2.451971 2.418998 23 C 6.320135 5.196255 4.265646 1.433935 2.792155 24 C 5.542517 4.933568 3.763206 2.452055 2.418974 25 C 4.161171 3.753844 2.487165 3.717279 1.398357 26 C 3.869676 6.254359 5.761656 10.287754 6.766998 27 C 4.877162 7.242955 6.561199 10.529232 7.377132 28 C 6.126712 8.530379 7.909881 11.864748 8.754434 29 C 6.576011 8.989338 8.553666 12.909102 9.548776 30 C 5.870239 8.219292 7.962856 12.722250 9.092905 31 C 4.531581 6.861855 6.611913 11.478805 7.764467 32 H 6.786638 7.985786 7.084243 8.882480 7.165685 33 H 5.739763 7.646812 7.230578 11.274774 8.085872 34 H 2.439449 4.188644 3.174099 7.094101 3.779805 35 H 2.120373 4.267264 4.332058 9.797855 5.703175 36 H 3.489438 1.079299 2.205184 6.597020 2.932795 37 H 4.820101 2.742084 2.723893 4.581587 2.158329 38 H 6.858694 5.066109 4.644093 2.673050 3.401435 39 H 6.184628 5.870604 4.631900 2.673268 3.401519 40 H 3.784812 4.022095 2.686882 4.590052 2.148112 41 H 4.899529 7.145043 6.289847 9.773715 6.919417 42 H 7.639156 10.054609 9.629178 13.926993 10.618547 43 H 6.511111 8.775844 8.659649 13.611019 9.864672 44 H 3.387342 5.160314 5.010264 9.858661 6.122842 45 H 2.569815 3.956158 3.547384 8.105793 4.479360 46 H 2.769329 4.791321 4.197919 8.596983 5.101858 47 H 2.685160 4.464953 4.392268 9.448023 5.588212 48 H 3.436953 5.698836 5.407092 10.257422 6.537115 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.405685 1.398267 0.000000 24 C 2.784389 2.422068 1.397452 0.000000 25 C 2.410270 2.784569 2.405836 1.384464 0.000000 26 C 8.031305 9.070253 9.025286 7.924880 6.718352 27 C 8.701511 9.608333 9.365028 8.151165 7.068977 28 C 10.081620 10.989718 10.723857 9.489005 8.429903 29 C 10.838505 11.845561 11.705914 10.526413 9.386769 30 C 10.316323 11.422317 11.444739 10.360176 9.132813 31 C 8.962873 10.091673 10.173627 9.140357 7.882328 32 H 7.933378 8.372093 8.095791 7.338455 6.842616 33 H 9.087950 10.046319 10.107622 9.218110 8.169562 34 H 5.104093 5.994982 5.838752 4.726566 3.538750 35 H 6.797021 8.065426 8.393808 7.543099 6.170928 36 H 2.929346 4.246376 5.260301 5.271258 4.275174 37 H 1.083865 2.131762 3.383441 3.868049 3.397044 38 H 2.144825 1.083634 2.155211 3.403637 3.868180 39 H 3.868146 3.403786 2.154400 1.083764 2.145874 40 H 3.390920 3.867372 3.388155 2.140554 1.082824 41 H 8.262699 9.055268 8.680361 7.413598 6.432316 42 H 11.915202 12.911505 12.743451 11.543507 10.425329 43 H 11.040819 12.198896 12.304863 11.266946 10.007084 44 H 7.076342 8.228623 8.539873 7.772306 6.543878 45 H 5.409632 6.502845 6.798006 6.086766 4.905589 46 H 6.455073 7.444766 7.324965 6.171863 4.940182 47 H 6.782841 7.941725 8.097329 7.135613 5.821507 48 H 7.837236 8.942282 8.944661 7.837678 6.554556 26 27 28 29 30 26 C 0.000000 27 C 1.392559 0.000000 28 C 2.402418 1.383625 0.000000 29 C 2.823060 2.427181 1.382898 0.000000 30 C 2.441806 2.784326 2.377354 1.389073 0.000000 31 C 1.392733 2.374700 2.713548 2.389465 1.382171 32 H 5.625596 5.612582 6.429061 7.188745 7.199870 33 H 3.166576 3.690878 4.095603 4.084403 3.606413 34 H 3.200334 3.617290 4.999604 5.880506 5.635998 35 H 2.762816 4.037506 4.989276 5.046446 4.094431 36 H 7.308915 8.318618 9.600828 10.029797 9.215940 37 H 8.330954 9.141673 10.507584 11.150568 10.504215 38 H 10.045432 10.629271 12.012416 12.838239 12.368513 39 H 8.148916 8.191230 9.476482 10.606430 10.581583 40 H 5.905022 6.139002 7.477820 8.484327 8.322794 41 H 2.145794 1.081267 2.143831 3.400145 3.865464 42 H 3.905917 3.401586 2.144119 1.083110 2.163052 43 H 3.407316 3.867037 3.375382 2.163393 1.083317 44 H 2.740371 3.988546 4.921016 4.976210 4.040838 45 H 3.461036 4.488519 5.708045 6.129338 5.423666 46 H 3.319673 3.648991 4.727635 5.433333 5.217184 47 H 4.007741 4.724114 5.633614 5.956738 5.404719 48 H 2.671839 3.194631 3.927128 4.236206 3.849977 31 32 33 34 35 31 C 0.000000 32 H 6.465835 0.000000 33 H 3.108970 4.161496 0.000000 34 H 4.434469 5.026069 4.983108 0.000000 35 H 2.828135 7.126774 4.779621 3.483088 0.000000 36 H 7.861152 8.796723 8.573779 5.229331 5.211619 37 H 9.128814 8.393981 9.260765 5.631683 6.806382 38 H 11.022427 9.124424 10.880434 7.017086 8.931448 39 H 9.437613 7.385524 9.495373 5.012936 8.081886 40 H 7.130917 6.482615 7.592710 2.756939 5.633135 41 H 3.363428 5.278858 4.254521 3.182843 4.521345 42 H 3.383808 7.966959 4.848756 6.933301 6.052602 43 H 2.132521 7.985572 4.103004 6.553995 4.562978 44 H 2.800561 5.158903 2.677263 3.645071 2.561064 45 H 4.099161 4.602833 3.783670 2.559675 3.028956 46 H 4.242157 7.415850 6.260066 2.652825 3.060132 47 H 4.428594 8.596611 6.840313 3.880770 2.513942 48 H 3.069195 7.887886 5.750697 3.753876 2.473904 36 37 38 39 40 36 H 0.000000 37 H 2.317259 0.000000 38 H 4.708669 2.455922 0.000000 39 H 6.282619 4.951779 4.298340 0.000000 40 H 4.744265 4.292355 4.950993 2.470166 0.000000 41 H 8.220986 8.814133 10.098569 7.351056 5.456410 42 H 11.091074 12.232825 13.909377 11.582494 9.502613 43 H 9.723653 11.144918 13.113234 11.541158 9.239403 44 H 6.055901 7.086593 9.032218 8.287436 6.108670 45 H 4.864555 5.512549 7.318426 6.656869 4.599919 46 H 5.798892 6.885315 8.468755 6.399047 4.061290 47 H 5.351962 6.963353 8.869897 7.555157 5.164045 48 H 6.692042 8.110828 9.929517 8.105227 5.719480 41 42 43 44 45 41 H 0.000000 42 H 4.282646 0.000000 43 H 4.948282 2.524115 0.000000 44 H 4.479323 5.975331 4.514523 0.000000 45 H 4.571338 7.187112 6.069820 1.770066 0.000000 46 H 3.490763 6.387006 6.050544 4.763446 4.411848 47 H 4.893391 6.869799 5.982906 4.908828 4.829253 48 H 3.557857 5.131237 4.544539 4.417747 4.745096 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772528 1.768114 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298736 0.0724516 0.0654934 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4438270690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000091 -0.000079 0.000086 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864203 A.U. after 6 cycles NFock= 6 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 -0.000004846 0.000002253 0.000002224 2 9 0.000003657 -0.000002149 0.000002259 3 9 0.000003850 -0.000000747 -0.000003849 4 8 0.000003807 -0.000009875 0.000006657 5 7 -0.000001047 0.000005593 -0.000003069 6 7 0.000005079 -0.000003870 0.000008410 7 7 0.000000756 0.000002007 -0.000000225 8 7 -0.000008742 0.000008779 -0.000007200 9 7 -0.000005696 0.000001837 -0.000007554 10 6 -0.000006437 -0.000004598 -0.000006736 11 6 -0.000002078 -0.000005553 0.000004885 12 6 0.000004089 -0.000009478 -0.000001608 13 6 -0.000005687 0.000008045 -0.000003682 14 6 0.000006974 0.000006354 0.000002983 15 6 -0.000004912 0.000002379 0.000001673 16 6 0.000013510 -0.000011515 0.000004347 17 6 -0.000002375 0.000001340 -0.000002801 18 6 0.000001979 -0.000002273 0.000003208 19 6 0.000006405 -0.000007848 0.000008544 20 6 0.000000302 0.000000088 -0.000002052 21 6 0.000001028 -0.000002557 -0.000001510 22 6 -0.000001401 0.000000514 -0.000005300 23 6 -0.000000911 -0.000000077 -0.000002141 24 6 -0.000005706 0.000001694 -0.000002322 25 6 0.000001708 -0.000001006 0.000000765 26 6 -0.000002148 0.000004794 0.000000400 27 6 0.000006401 -0.000002462 -0.000002909 28 6 -0.000010457 0.000002442 0.000008137 29 6 0.000003971 0.000001924 -0.000005325 30 6 0.000002931 -0.000000664 0.000000952 31 6 -0.000002116 0.000004916 0.000003004 32 1 0.000000840 -0.000000397 -0.000000311 33 1 0.000001758 0.000002124 -0.000001223 34 1 0.000005365 -0.000002855 0.000003296 35 1 -0.000003080 0.000005906 -0.000000090 36 1 -0.000000092 0.000000648 0.000000436 37 1 -0.000000495 -0.000000477 0.000001639 38 1 -0.000000419 -0.000001258 0.000000820 39 1 0.000000528 -0.000001915 -0.000001469 40 1 0.000000672 -0.000000921 -0.000001023 41 1 -0.000002209 0.000002319 -0.000001674 42 1 -0.000001031 0.000000894 0.000001533 43 1 -0.000001134 0.000001632 0.000001018 44 1 -0.000000279 0.000002623 -0.000004265 45 1 -0.000001252 0.000001136 0.000002491 46 1 -0.000000106 0.000001098 0.000000031 47 1 -0.000000710 -0.000000033 -0.000000060 48 1 -0.000000245 -0.000000810 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013510 RMS 0.000004077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016690 RMS 0.000002921 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= -1.61D-08 DEPred=-1.97D-08 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.62D-03 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00302 0.00351 0.00673 0.00840 Eigenvalues --- 0.00967 0.01112 0.01259 0.01537 0.01639 Eigenvalues --- 0.01811 0.01885 0.02047 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 --- 0.02393 0.02478 0.02530 0.02587 0.03140 Eigenvalues --- 0.04339 0.04613 0.04740 0.05118 0.05387 Eigenvalues --- 0.05546 0.05613 0.05956 0.06524 0.06723 Eigenvalues --- 0.06998 0.08245 0.08576 0.09577 0.12705 Eigenvalues --- 0.15657 0.15778 0.15988 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16013 0.16035 0.16217 0.16856 0.17393 Eigenvalues --- 0.18593 0.19407 0.20535 0.21965 0.22067 Eigenvalues --- 0.22280 0.22958 0.23226 0.23421 0.23664 Eigenvalues --- 0.23881 0.24364 0.24761 0.24924 0.24974 Eigenvalues --- 0.25014 0.25091 0.25248 0.25769 0.25927 Eigenvalues --- 0.27380 0.28710 0.29677 0.29893 0.30158 Eigenvalues --- 0.31072 0.32729 0.33614 0.34569 0.34694 Eigenvalues --- 0.34708 0.34757 0.34962 0.35098 0.35440 Eigenvalues --- 0.35495 0.35533 0.35573 0.35600 0.35632 Eigenvalues --- 0.35671 0.35911 0.35924 0.36110 0.36340 Eigenvalues --- 0.38426 0.40119 0.40414 0.42194 0.42791 Eigenvalues --- 0.43277 0.43619 0.46010 0.46077 0.46931 Eigenvalues --- 0.47032 0.47141 0.47201 0.47353 0.47766 Eigenvalues --- 0.48229 0.48570 0.49704 0.51027 0.52430 Eigenvalues --- 0.52644 0.53328 0.54035 0.55939 0.60294 Eigenvalues --- 0.65342 0.65629 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.49575416D-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: 1.00040 0.23173 -0.17425 -0.07912 0.01295 RFO-DIIS coefs: 0.00830 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021571 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 3.27767 0.00000 0.00001 0.00001 0.00002 3.27769 R2 3.24721 -0.00000 -0.00000 -0.00001 -0.00001 3.24720 R3 2.56416 -0.00000 -0.00000 -0.00001 -0.00001 2.56415 R4 2.54437 0.00001 -0.00000 0.00001 0.00001 2.54438 R5 2.65945 0.00002 -0.00000 0.00003 0.00002 2.65947 R6 1.84695 0.00000 -0.00001 0.00001 0.00000 1.84696 R7 2.55587 0.00000 0.00000 0.00000 0.00001 2.55588 R8 2.53886 -0.00000 -0.00000 -0.00001 -0.00001 2.53886 R9 2.73873 -0.00001 -0.00000 -0.00000 -0.00000 2.73872 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00001 2.48979 R11 2.56696 -0.00000 0.00001 -0.00000 0.00000 2.56697 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45802 -0.00001 -0.00000 -0.00002 -0.00002 2.45800 R14 2.61097 -0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18722 -0.00001 0.00000 -0.00001 -0.00001 2.18722 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04160 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93232 -0.00001 -0.00000 -0.00002 -0.00003 2.93230 R19 2.05912 0.00000 0.00000 0.00001 0.00001 2.05913 R20 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95407 -0.00001 0.00001 -0.00002 -0.00001 2.95406 R22 2.88270 0.00000 -0.00002 0.00001 -0.00001 2.88269 R23 2.90102 0.00000 -0.00001 -0.00000 -0.00001 2.90101 R24 2.84771 -0.00000 -0.00000 -0.00000 -0.00000 2.84771 R25 2.06302 0.00001 0.00000 0.00001 0.00001 2.06302 R26 2.06223 0.00000 -0.00000 0.00000 -0.00000 2.06223 R27 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78462 -0.00000 0.00000 -0.00001 -0.00001 2.78461 R32 2.70974 0.00000 0.00000 0.00001 0.00001 2.70975 R33 2.64398 -0.00000 -0.00001 -0.00000 -0.00001 2.64397 R34 2.64251 0.00000 -0.00001 0.00000 -0.00000 2.64251 R35 2.61456 -0.00000 0.00001 -0.00001 -0.00000 2.61456 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00001 0.00000 -0.00001 2.64234 R38 2.04777 0.00000 -0.00000 0.00000 0.00000 2.04777 R39 2.64080 0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61626 -0.00000 0.00001 -0.00001 -0.00000 2.61625 R41 2.04802 0.00000 -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 0.00001 0.00001 2.63156 R44 2.63188 -0.00000 -0.00001 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00001 -0.00000 -0.00001 2.61467 R46 2.04330 -0.00000 0.00000 -0.00001 -0.00001 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -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 2.61193 R51 2.04717 0.00000 -0.00000 0.00000 0.00000 2.04717 A1 1.56255 -0.00000 -0.00000 -0.00000 -0.00001 1.56254 A2 1.86249 0.00001 0.00001 0.00003 0.00003 1.86252 A3 1.90972 0.00000 -0.00000 0.00001 0.00001 1.90973 A4 2.11339 0.00000 -0.00001 0.00001 0.00000 2.11339 A5 2.25977 -0.00001 0.00001 -0.00002 -0.00001 2.25976 A6 1.79160 -0.00001 0.00001 -0.00003 -0.00002 1.79158 A7 1.78800 -0.00000 0.00000 -0.00002 -0.00001 1.78798 A8 1.96037 0.00000 0.00001 -0.00000 0.00000 1.96037 A9 2.00630 0.00001 -0.00001 0.00003 0.00002 2.00632 A10 2.12465 -0.00000 0.00001 -0.00001 0.00000 2.12465 A11 2.15222 -0.00000 -0.00000 -0.00002 -0.00002 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14576 0.00000 -0.00001 0.00002 0.00001 2.14576 A14 2.20823 -0.00000 0.00001 -0.00002 -0.00001 2.20822 A15 1.96769 -0.00000 0.00001 0.00001 0.00001 1.96771 A16 1.89719 -0.00000 -0.00002 -0.00002 -0.00004 1.89714 A17 1.85728 0.00000 -0.00000 0.00002 0.00002 1.85729 A18 1.92695 -0.00000 -0.00001 -0.00002 -0.00003 1.92692 A19 1.91593 0.00000 0.00002 0.00001 0.00003 1.91596 A20 1.89639 0.00000 0.00001 0.00001 0.00001 1.89640 A21 1.91509 0.00000 0.00002 0.00001 0.00003 1.91512 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86995 0.00000 -0.00002 0.00004 0.00002 1.86998 A24 1.91182 -0.00000 0.00000 -0.00003 -0.00003 1.91179 A25 1.91415 -0.00000 -0.00001 -0.00001 -0.00002 1.91413 A26 1.92796 0.00000 0.00001 -0.00000 0.00000 1.92797 A27 1.94772 0.00000 0.00000 0.00000 0.00001 1.94772 A28 1.93265 0.00000 -0.00000 0.00001 0.00001 1.93266 A29 1.88247 -0.00000 -0.00001 0.00001 -0.00000 1.88247 A30 1.90811 -0.00000 0.00002 -0.00002 -0.00000 1.90810 A31 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A32 1.89024 0.00000 -0.00001 0.00000 -0.00000 1.89024 A33 1.92395 -0.00000 0.00002 -0.00002 -0.00000 1.92395 A34 1.92574 0.00000 -0.00000 0.00001 0.00000 1.92574 A35 1.93359 0.00000 -0.00002 0.00002 0.00001 1.93359 A36 1.89590 0.00000 0.00000 -0.00001 -0.00000 1.89589 A37 1.89566 -0.00000 0.00000 -0.00001 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00001 0.00000 1.98333 A40 2.14223 -0.00000 -0.00002 -0.00000 -0.00003 2.14220 A41 2.15725 -0.00000 0.00003 -0.00000 0.00003 2.15728 A42 1.92819 -0.00000 0.00001 -0.00000 0.00000 1.92819 A43 2.10934 0.00000 -0.00000 0.00000 0.00000 2.10935 A44 2.24544 0.00000 -0.00001 0.00000 -0.00000 2.24544 A45 1.99026 -0.00000 -0.00001 0.00001 -0.00000 1.99025 A46 2.08642 -0.00000 0.00000 -0.00001 -0.00001 2.08641 A47 2.20644 0.00000 0.00000 0.00001 0.00001 2.20645 A48 2.11240 -0.00000 0.00001 -0.00001 0.00000 2.11240 A49 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A50 2.07676 0.00000 -0.00001 0.00001 -0.00000 2.07676 A51 2.10755 -0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09804 0.00000 -0.00001 0.00001 0.00001 2.09805 A53 2.07746 -0.00000 0.00000 -0.00001 -0.00001 2.07745 A54 2.08943 0.00000 0.00000 0.00000 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D116 -3.14137 0.00000 0.00001 0.00000 0.00001 -3.14137 D117 0.00010 0.00000 -0.00001 0.00002 0.00001 0.00011 D118 -3.14107 0.00000 -0.00001 0.00002 0.00001 -3.14106 D119 -3.14145 -0.00000 0.00000 -0.00001 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00001 -0.00001 -0.00000 3.13812 D122 -0.00029 -0.00000 -0.00001 0.00000 -0.00001 -0.00030 D123 -0.00388 0.00000 0.00001 -0.00002 -0.00000 -0.00389 D124 3.14088 -0.00000 -0.00001 -0.00000 -0.00001 3.14087 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001427 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-6.152354D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978093 7.926745 6.674076 2 9 0 -1.988452 10.819487 2.821530 3 9 0 2.368770 9.374884 -0.053857 4 8 0 1.084374 8.418290 4.471048 5 7 0 1.125542 11.198153 5.088975 6 7 0 2.143980 10.919152 5.934097 7 7 0 2.700524 12.625015 4.566064 8 7 0 -0.492527 7.381392 6.489986 9 7 0 3.769626 4.254342 11.989446 10 6 0 3.060185 11.798046 5.581919 11 6 0 1.478489 12.214483 4.284298 12 6 0 -0.101889 10.428054 5.116252 13 6 0 -0.055052 9.191388 4.180168 14 6 0 -1.351333 8.339512 4.374144 15 6 0 -1.369339 7.118281 3.444120 16 6 0 -1.478616 7.879725 5.803575 17 6 0 -2.193860 7.228731 8.034393 18 6 0 -0.874617 7.012584 7.765522 19 6 0 2.985519 4.722097 11.278099 20 6 0 0.120937 6.429475 8.682155 21 6 0 -0.114248 6.371420 10.060153 22 6 0 0.818491 5.810042 10.914027 23 6 0 2.013894 5.301400 10.396885 24 6 0 2.264125 5.360936 9.023309 25 6 0 1.322116 5.921493 8.177656 26 6 0 0.070331 9.649174 2.730435 27 6 0 1.179548 9.294345 1.966913 28 6 0 1.284322 9.733532 0.659035 29 6 0 0.321831 10.524094 0.058176 30 6 0 -0.790021 10.885296 0.808400 31 6 0 -0.892133 10.445638 2.114799 32 1 0 4.019183 11.849625 6.078284 33 1 0 0.822386 12.620036 3.527819 34 1 0 0.911346 7.972240 5.323307 35 1 0 -2.207691 8.975188 4.140930 36 1 0 -2.744097 7.003023 8.935049 37 1 0 -1.027126 6.782510 10.475395 38 1 0 0.629342 5.771160 11.980317 39 1 0 3.191135 4.966324 8.623961 40 1 0 1.510594 5.962256 7.112140 41 1 0 1.954300 8.676662 2.399762 42 1 0 0.442368 10.846410 -0.968813 43 1 0 -1.578259 11.502342 0.394259 44 1 0 -0.930064 11.080932 4.842026 45 1 0 -0.239646 10.104840 6.147304 46 1 0 -0.487523 6.499100 3.617092 47 1 0 -2.260599 6.514821 3.627434 48 1 0 -1.377436 7.428334 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918277 0.000000 3 F 8.714994 5.416652 0.000000 4 O 4.647428 4.234255 4.799949 0.000000 5 N 5.482196 3.870614 5.596306 2.848011 0.000000 6 N 5.978102 5.174456 6.187963 3.085060 1.352512 7 N 7.665777 5.318818 5.658364 4.507495 2.188593 8 N 2.551340 5.245556 7.415046 2.763673 4.375916 9 N 9.341917 12.661251 13.161439 9.004185 10.140226 10 C 7.255382 5.836614 6.173471 4.069474 2.084637 11 C 6.629997 4.013151 5.260753 3.821163 1.343504 12 C 4.117755 2.996346 5.826092 2.421293 1.449270 13 C 4.045129 2.869606 4.882166 1.407332 2.499367 14 C 2.847176 2.994463 5.875232 2.438906 3.849379 15 C 3.697880 3.803925 5.594780 2.960627 5.057206 16 C 1.734478 4.218379 7.165709 2.938468 4.278347 17 C 1.718344 6.333219 9.531177 4.985909 5.954009 18 C 2.539992 6.338469 8.788782 4.082550 5.355700 19 C 8.187275 11.551282 12.265481 7.975722 9.148993 20 C 3.984744 7.620279 9.489262 4.755735 6.054788 21 C 4.699592 8.700322 10.838790 6.071612 7.038966 22 C 6.072204 9.922801 11.636406 6.955978 7.940859 23 C 6.758083 10.190881 11.222175 6.759775 7.983406 24 C 6.291512 9.292054 9.925607 5.609128 7.130811 25 C 4.977307 7.977361 8.987724 4.475428 6.117330 26 C 5.273704 2.369919 3.620820 2.360740 3.012560 27 C 6.427573 3.618377 2.346113 2.654660 3.657139 28 C 7.590348 4.070225 1.346429 4.037485 4.668479 29 C 7.836188 3.613972 2.350148 4.948668 5.138992 30 C 6.924365 2.343770 3.605939 4.797339 4.700062 31 C 5.610976 1.356889 4.059935 3.683561 3.671922 32 H 8.043993 6.910811 6.815523 4.792742 3.126709 33 H 6.809519 3.411983 5.074517 4.314277 2.133275 34 H 4.117570 4.772267 5.745032 0.977367 3.241497 35 H 2.847732 2.278228 6.220932 3.355116 4.117135 36 H 2.453572 7.246482 10.609786 6.048758 6.882260 37 H 4.423299 8.706491 11.362995 6.571636 7.290089 38 H 6.768776 10.780623 12.682026 7.975179 8.785731 39 H 7.115161 9.734261 9.768121 5.796654 7.456439 40 H 4.919292 7.365144 7.983357 3.631684 5.626373 41 H 6.569676 4.507204 2.584481 2.261361 3.778442 42 H 8.867793 4.502923 2.591054 5.991663 6.106328 43 H 7.360742 2.554642 4.506210 5.763783 5.426180 44 H 4.183267 2.295853 6.145126 3.359352 2.073702 45 H 3.538457 3.824894 6.766910 2.721639 2.044292 46 H 4.193598 4.642354 5.468492 2.623621 5.181651 47 H 3.433709 4.387903 6.569849 3.940015 5.961178 48 H 4.593059 3.471703 4.882031 3.367262 5.264818 6 7 8 9 10 6 N 0.000000 7 N 2.256374 0.000000 8 N 4.447014 6.433711 0.000000 9 N 9.150392 11.239117 7.628136 0.000000 10 C 1.317541 1.358380 5.740486 9.923063 0.000000 11 C 2.200590 1.319582 5.666457 11.312933 2.087822 12 C 2.440077 3.603174 3.364802 10.017192 3.477418 13 C 3.301088 4.419492 2.966940 9.999371 4.297007 14 C 4.615757 5.900840 2.476354 10.045181 5.734254 15 C 5.743694 6.938780 3.180460 10.374667 6.789040 16 C 4.730577 6.443169 1.300718 8.885519 6.000257 17 C 6.070198 8.068716 2.302831 7.749361 7.382293 18 C 5.265673 7.383599 1.381667 6.856998 6.568975 19 C 8.226180 10.372500 6.488042 1.157425 9.084112 20 C 5.639302 7.872813 2.467405 5.383522 6.860918 21 C 6.542614 8.787230 3.729508 4.825833 7.718800 22 C 7.256696 9.501713 4.874428 3.505129 8.325428 23 C 7.175830 9.386441 5.086490 2.591366 8.153835 24 C 6.360144 8.533717 4.254304 3.505574 7.342565 25 C 5.539460 7.738269 2.876189 4.826950 6.655269 26 C 4.021979 4.375281 4.426496 11.336591 4.657020 27 C 4.394164 4.490247 5.187814 11.513527 4.782633 28 C 5.474577 5.062725 6.533739 12.828736 5.625895 29 C 6.164637 5.512994 7.204716 13.912307 6.295496 30 C 5.906122 5.415770 6.681786 13.775911 6.200297 31 C 4.901962 4.864726 5.356449 12.552800 5.428696 32 H 2.098322 2.151024 6.363186 9.627691 1.081072 33 H 3.229518 2.146015 6.160099 12.258474 3.146862 34 H 3.252190 5.042112 1.918620 8.150456 4.395586 35 H 5.092296 6.131276 3.316630 10.936814 6.147804 36 H 6.945147 8.963187 3.345304 7.701505 8.241687 37 H 6.913111 9.107713 4.065457 5.629637 8.112202 38 H 8.084103 10.307098 5.830538 3.487435 9.119860 39 H 6.615743 8.681173 4.894463 3.488275 7.479544 40 H 5.134177 7.231237 2.532492 5.639886 6.228904 41 H 4.190020 4.564998 4.939091 10.715146 4.592618 42 H 7.109919 6.236792 8.277322 14.914506 7.118333 43 H 6.699625 6.080488 7.437669 14.682702 6.965230 44 H 3.266273 3.954935 4.073549 10.944178 4.121138 45 H 2.527891 4.182846 2.756546 9.188754 3.751732 46 H 5.641824 6.970726 3.005326 9.657048 6.672751 47 H 6.642224 7.926426 3.474367 10.554460 7.748756 48 H 6.090227 6.952423 4.186936 11.338616 6.994629 11 12 13 14 15 11 C 0.000000 12 C 2.526078 0.000000 13 C 3.391415 1.551705 0.000000 14 C 4.799101 2.544375 1.563223 0.000000 15 C 5.898076 3.918807 2.562594 1.535146 0.000000 16 C 5.462856 2.976872 2.526350 1.506943 2.481686 17 C 7.239273 4.809111 4.825098 3.916772 4.665044 18 C 6.686986 4.391033 4.274768 3.672797 4.350912 19 C 10.359548 8.947535 8.921898 8.919561 9.277808 20 C 7.392592 5.362271 5.284603 4.937082 5.489298 21 C 8.368913 6.395201 6.521500 6.142839 6.775320 22 C 9.241524 7.469091 7.585607 7.340056 7.892883 23 C 9.243435 7.657950 7.619719 7.538454 7.942813 24 C 8.369383 6.821935 6.595981 6.599863 6.886050 25 C 7.401649 5.631081 5.344971 5.240310 5.575177 26 C 3.313339 2.515638 1.525455 2.537346 2.997902 27 C 3.739899 3.584091 2.536402 3.621026 3.662543 28 C 4.397199 4.719187 3.806077 4.763613 4.651683 29 C 4.696316 5.076701 4.348443 5.118540 5.091584 30 C 4.358296 4.386363 3.844258 4.417082 4.633900 31 C 3.668159 3.103790 2.557263 3.122702 3.614709 32 H 3.131555 4.464259 5.221921 6.638331 7.639412 33 H 1.080372 2.860453 3.598761 4.874854 5.922835 34 H 4.404295 2.664683 1.930548 2.481032 3.076056 35 H 4.909329 2.737969 2.163824 1.091706 2.153249 36 H 8.162048 5.770209 5.884624 4.952560 5.661585 37 H 8.608956 6.547249 6.810104 6.305127 7.047601 38 H 10.073042 8.326869 8.544512 8.268820 8.869957 39 H 8.619840 7.278634 6.938025 7.076253 7.229080 40 H 6.862074 5.150438 4.634113 4.619372 4.804662 41 H 4.036590 3.830745 2.733548 3.865109 3.816519 42 H 5.526333 6.123664 5.431255 6.168394 6.054354 43 H 4.998326 5.062705 4.689752 5.088661 5.344650 44 H 2.719766 1.089644 2.184966 2.812786 4.224891 45 H 3.297480 1.089272 2.176717 2.737943 4.183652 46 H 6.080787 4.222898 2.784331 2.169426 1.091286 47 H 6.848240 4.710626 3.511974 2.171137 1.091838 48 H 5.884049 4.244381 2.834349 2.176342 1.091225 16 17 18 19 20 16 C 0.000000 17 C 2.431443 0.000000 18 C 2.228449 1.363603 0.000000 19 C 7.737540 6.605362 5.699577 0.000000 20 C 3.598335 2.533119 1.473553 4.226097 0.000000 21 C 4.717515 3.027123 2.500917 3.716479 1.399129 22 C 5.973023 4.402184 3.771711 2.451976 2.418994 23 C 6.320118 5.196265 4.265644 1.433940 2.792157 24 C 5.542481 4.933583 3.763200 2.452061 2.418971 25 C 4.161133 3.753862 2.487161 3.717285 1.398355 26 C 3.869674 6.254364 5.761652 10.287710 6.766978 27 C 4.877188 7.242993 6.561241 10.529253 7.377168 28 C 6.126722 8.530397 7.909913 11.864783 8.754468 29 C 6.576010 8.989335 8.553675 12.909108 9.548784 30 C 5.870212 8.219258 7.962826 12.722198 9.092865 31 C 4.531549 6.861820 6.611870 11.478727 7.764408 32 H 6.786853 7.986296 7.084703 8.883028 7.166205 33 H 5.739706 7.646771 7.230592 11.274902 8.085929 34 H 2.439495 4.188686 3.174116 7.094023 3.779779 35 H 2.120372 4.267242 4.332039 9.797826 5.703147 36 H 3.489438 1.079299 2.205185 6.597045 2.932802 37 H 4.820127 2.742056 2.723895 4.581589 2.158331 38 H 6.858694 5.066093 4.644085 2.673053 3.401431 39 H 6.184582 5.870625 4.631893 2.673271 3.401516 40 H 3.784759 4.022125 2.686881 4.590056 2.148112 41 H 4.899588 7.145124 6.289937 9.773785 6.919503 42 H 7.639151 10.054601 9.629189 13.927013 10.618560 43 H 6.511066 8.775782 8.659593 13.610943 9.864606 44 H 3.387213 5.160217 5.010125 9.858479 6.122683 45 H 2.569890 3.956268 3.547374 8.105595 4.479263 46 H 2.769313 4.791293 4.197973 8.597139 5.101954 47 H 2.685153 4.464908 4.392321 9.448190 5.588309 48 H 3.436947 5.698809 5.407128 10.257535 6.537177 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.405685 1.398264 0.000000 24 C 2.784382 2.422059 1.397451 0.000000 25 C 2.410264 2.784562 2.405837 1.384462 0.000000 26 C 8.031346 9.070273 9.025244 7.924771 6.718243 27 C 8.701606 9.608412 9.365051 8.151119 7.068931 28 C 10.081708 10.989797 10.723889 9.488978 8.429871 29 C 10.838561 11.845609 11.705918 10.526363 9.386717 30 C 10.316331 11.422312 11.444688 10.360072 9.132710 31 C 8.962868 10.091649 10.173550 9.140223 7.882196 32 H 7.934184 8.372897 8.096342 7.338698 6.842827 33 H 9.088117 10.046497 10.107729 9.218110 8.169528 34 H 5.104133 5.994987 5.838680 4.726408 3.538587 35 H 6.797007 8.065405 8.393776 7.543049 6.170878 36 H 2.929315 4.246362 5.260320 5.271293 4.275212 37 H 1.083867 2.131758 3.383439 3.868044 3.397042 38 H 2.144824 1.083635 2.155207 3.403630 3.868174 39 H 3.868139 3.403778 2.154398 1.083764 2.145872 40 H 3.390916 3.867366 3.388155 2.140552 1.082825 41 H 8.262846 9.055401 8.680433 7.413596 6.432314 42 H 11.915262 12.911559 12.743466 11.543472 10.425289 43 H 11.040797 12.198861 12.304786 11.266823 10.006963 44 H 7.076292 8.228543 8.539692 7.772022 6.543589 45 H 5.409671 6.502814 6.797824 6.086452 4.905285 46 H 6.455128 7.444846 7.325106 6.172048 4.940361 47 H 6.782866 7.941785 8.097478 7.135829 5.821718 48 H 7.837272 8.942336 8.944759 7.837802 6.554672 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402413 1.383621 0.000000 29 C 2.823066 2.427187 1.382898 0.000000 30 C 2.441807 2.784327 2.377345 1.389072 0.000000 31 C 1.392730 2.374701 2.713540 2.389469 1.382174 32 H 5.625257 5.612161 6.428497 7.188125 7.199309 33 H 3.166612 3.691099 4.095756 4.084355 3.606164 34 H 3.200375 3.617358 4.999670 5.880569 5.636039 35 H 2.762813 4.037524 4.989272 5.046432 4.094393 36 H 7.308923 8.318657 9.600846 10.029792 9.215903 37 H 8.331061 9.141826 10.507723 11.150676 10.504278 38 H 10.045487 10.629385 12.012528 12.838317 12.368537 39 H 8.148751 8.191125 9.476405 10.606336 10.581437 40 H 5.904833 6.138873 7.477719 8.484216 8.322637 41 H 2.145802 1.081264 2.143823 3.400145 3.865462 42 H 3.905921 3.401592 2.144125 1.083108 2.163049 43 H 3.407315 3.867039 3.375376 2.163392 1.083318 44 H 2.740353 3.988562 4.921017 4.976196 4.040795 45 H 3.461028 4.488506 5.708016 6.129316 5.423645 46 H 3.319688 3.649056 4.727693 5.433370 5.217180 47 H 4.007743 4.724160 5.633645 5.956745 5.404682 48 H 2.671842 3.194670 3.927155 4.236218 3.849955 31 32 33 34 35 31 C 0.000000 32 H 6.465401 0.000000 33 H 3.108731 4.161480 0.000000 34 H 4.434496 5.026207 4.983342 0.000000 35 H 2.828095 7.126688 4.779350 3.483147 0.000000 36 H 7.861118 8.797307 8.573725 5.229371 5.211596 37 H 9.128871 8.394968 9.261005 5.631797 6.806395 38 H 11.022435 9.125391 10.880675 7.017126 8.931435 39 H 9.437433 7.385524 9.495311 5.012712 8.081823 40 H 7.130723 6.482514 7.592563 2.756638 5.633071 41 H 3.363430 5.278538 4.254873 3.182936 4.521389 42 H 3.383811 7.966281 4.848698 6.933367 6.052583 43 H 2.132522 7.984993 4.102626 6.554027 4.562920 44 H 2.800500 5.158902 2.677137 3.645050 2.560864 45 H 4.099144 4.602898 3.783626 2.559636 3.029001 46 H 4.242140 7.415928 6.260166 2.652951 3.060130 47 H 4.428553 8.596654 6.840202 3.880888 2.513938 48 H 3.069167 7.887746 5.750626 3.753980 2.473910 36 37 38 39 40 36 H 0.000000 37 H 2.317171 0.000000 38 H 4.708634 2.455913 0.000000 39 H 6.282666 4.951774 4.298334 0.000000 40 H 4.744321 4.292357 4.950987 2.470162 0.000000 41 H 8.221069 8.814338 10.098737 7.350987 5.456315 42 H 11.091062 12.232931 13.909461 11.582419 9.502519 43 H 9.723586 11.144948 13.113226 11.540998 9.239236 44 H 6.055815 7.086656 9.032199 8.287082 6.108279 45 H 4.864675 5.512746 7.318467 6.656458 4.599483 46 H 5.798856 6.885333 8.468815 6.399271 4.061531 47 H 5.351905 6.963310 8.869919 7.555430 5.164339 48 H 6.692007 8.110840 9.929556 8.105378 5.719629 41 42 43 44 45 41 H 0.000000 42 H 4.282645 0.000000 43 H 4.948281 2.524113 0.000000 44 H 4.479366 5.975318 4.514463 0.000000 45 H 4.571342 7.187085 6.069796 1.770080 0.000000 46 H 3.490869 6.387043 6.050519 4.763348 4.411890 47 H 4.893476 6.869801 5.982839 4.908658 4.829310 48 H 3.557920 5.131246 4.544496 4.417619 4.745132 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772526 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298785 0.0724515 0.0654927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4512121045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000010 -0.000063 0.000077 Rot= 1.000000 0.000003 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3133 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2771 383. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003665 -0.000000845 -0.000000337 2 9 0.000000042 0.000000570 0.000000861 3 9 0.000000846 -0.000000150 -0.000001405 4 8 0.000002375 -0.000002667 -0.000000813 5 7 -0.000002523 -0.000001719 0.000001092 6 7 0.000004011 -0.000001456 -0.000000610 7 7 0.000001500 -0.000003442 0.000001334 8 7 -0.000003897 0.000002825 -0.000003869 9 7 -0.000001481 -0.000000514 -0.000003098 10 6 0.000002366 0.000003013 -0.000000140 11 6 -0.000003681 -0.000001348 0.000001673 12 6 0.000002799 0.000001762 -0.000000436 13 6 -0.000003580 -0.000000955 0.000004189 14 6 0.000004596 0.000006075 0.000000488 15 6 -0.000006127 -0.000000708 -0.000000303 16 6 0.000005016 -0.000001357 0.000003269 17 6 0.000000552 0.000002800 -0.000000254 18 6 -0.000000343 -0.000002532 0.000002352 19 6 -0.000000338 -0.000004115 0.000001254 20 6 -0.000000473 0.000000332 -0.000002502 21 6 -0.000000079 -0.000002074 0.000001812 22 6 -0.000002899 0.000000674 -0.000001634 23 6 0.000001927 -0.000001505 -0.000000899 24 6 -0.000002944 0.000000278 -0.000002618 25 6 0.000002966 -0.000001411 -0.000000840 26 6 0.000001432 0.000001027 -0.000001665 27 6 0.000001557 -0.000001266 0.000000222 28 6 -0.000003618 0.000002198 0.000001488 29 6 0.000001706 0.000000579 -0.000001828 30 6 0.000000590 0.000000583 0.000002430 31 6 -0.000000212 0.000003060 -0.000001815 32 1 0.000001401 -0.000001355 0.000000428 33 1 0.000002091 0.000001021 -0.000000019 34 1 -0.000000175 0.000000484 0.000000365 35 1 -0.000000513 0.000002903 0.000000836 36 1 -0.000000222 0.000000422 -0.000000028 37 1 0.000000416 -0.000000798 0.000000755 38 1 -0.000000396 -0.000001183 0.000000366 39 1 0.000000420 -0.000001748 -0.000001542 40 1 0.000000430 -0.000001532 0.000000134 41 1 -0.000001129 0.000000952 0.000000158 42 1 -0.000000218 0.000000936 0.000000948 43 1 -0.000000520 0.000001567 0.000001279 44 1 0.000000670 -0.000000095 -0.000000397 45 1 -0.000001547 -0.000000160 0.000000452 46 1 0.000000825 0.000000580 0.000000167 47 1 0.000000474 0.000000928 -0.000000366 48 1 -0.000000430 -0.000000637 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006127 RMS 0.000001930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005232 RMS 0.000001109 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= -6.76D-09 DEPred=-6.15D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.05D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00303 0.00351 0.00527 0.00813 Eigenvalues --- 0.00965 0.01115 0.01305 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 --- 0.02235 0.02239 0.02243 0.02250 0.02263 Eigenvalues --- 0.02275 0.02290 0.02299 0.02302 0.02317 Eigenvalues --- 0.02397 0.02492 0.02532 0.02613 0.03141 Eigenvalues --- 0.04384 0.04554 0.04960 0.05121 0.05450 Eigenvalues --- 0.05553 0.05626 0.05957 0.06566 0.06750 Eigenvalues --- 0.06947 0.08249 0.08567 0.09631 0.12777 Eigenvalues --- 0.15581 0.15901 0.15910 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16033 0.16280 0.16953 0.17298 Eigenvalues --- 0.18715 0.19295 0.20852 0.21842 0.22037 Eigenvalues --- 0.22290 0.22978 0.23215 0.23308 0.23661 Eigenvalues --- 0.24067 0.24235 0.24708 0.24829 0.24991 Eigenvalues --- 0.25001 0.25109 0.25260 0.25803 0.25871 Eigenvalues --- 0.27564 0.29176 0.29494 0.29951 0.30342 Eigenvalues --- 0.31088 0.32864 0.34111 0.34589 0.34681 Eigenvalues --- 0.34700 0.34909 0.34994 0.35121 0.35446 Eigenvalues --- 0.35528 0.35540 0.35578 0.35607 0.35628 Eigenvalues --- 0.35719 0.35892 0.35961 0.36122 0.36335 Eigenvalues --- 0.38392 0.40247 0.40466 0.42216 0.42794 Eigenvalues --- 0.43321 0.43641 0.45996 0.46129 0.46944 Eigenvalues --- 0.47079 0.47146 0.47259 0.47399 0.48172 Eigenvalues --- 0.48318 0.48675 0.50435 0.50922 0.52421 Eigenvalues --- 0.52642 0.53354 0.54025 0.55876 0.60317 Eigenvalues --- 0.64537 0.66629 1.30050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.27148381D-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: 1.77954 -0.77954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018946 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 3.27769 0.00000 0.00001 -0.00000 0.00001 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00001 0.00000 -0.00000 2.56415 R4 2.54438 0.00000 0.00001 0.00000 0.00001 2.54439 R5 2.65947 0.00000 0.00002 -0.00001 0.00001 2.65949 R6 1.84696 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00001 0.00000 0.00001 2.55589 R8 2.53886 -0.00000 -0.00001 0.00000 -0.00001 2.53885 R9 2.73872 -0.00000 -0.00000 0.00000 -0.00000 2.73872 R10 2.48979 0.00000 -0.00000 0.00000 -0.00000 2.48979 R11 2.56697 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45800 -0.00000 -0.00002 0.00000 -0.00001 2.45799 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61097 R15 2.18722 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93230 -0.00000 -0.00002 0.00001 -0.00001 2.93229 R19 2.05913 -0.00000 0.00001 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95406 -0.00000 -0.00001 -0.00000 -0.00001 2.95405 R22 2.88269 0.00000 -0.00001 0.00001 0.00000 2.88269 R23 2.90101 0.00000 -0.00001 0.00002 0.00001 2.90101 R24 2.84771 -0.00000 -0.00000 0.00000 -0.00000 2.84771 R25 2.06302 0.00000 0.00001 -0.00000 0.00001 2.06303 R26 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R27 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00001 0.00001 0.00000 2.78461 R32 2.70975 -0.00000 0.00001 -0.00000 0.00000 2.70976 R33 2.64397 0.00000 -0.00001 0.00001 0.00000 2.64397 R34 2.64251 0.00000 -0.00000 0.00001 0.00000 2.64251 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04777 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 0.00001 -0.00000 0.00000 2.63156 R44 2.63188 0.00000 -0.00000 0.00001 0.00000 2.63188 R45 2.61467 0.00000 -0.00001 0.00000 -0.00000 2.61466 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04717 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00001 1.56253 A2 1.86252 -0.00000 0.00002 -0.00003 -0.00000 1.86252 A3 1.90973 -0.00000 0.00001 -0.00001 -0.00000 1.90973 A4 2.11339 0.00001 0.00000 0.00002 0.00002 2.11342 A5 2.25976 -0.00000 -0.00001 -0.00001 -0.00002 2.25974 A6 1.79158 0.00000 -0.00002 0.00001 -0.00000 1.79158 A7 1.78798 0.00000 -0.00001 0.00001 0.00000 1.78799 A8 1.96037 0.00000 0.00000 0.00000 0.00001 1.96038 A9 2.00632 -0.00000 0.00002 -0.00002 0.00000 2.00632 A10 2.12465 0.00000 0.00000 0.00000 0.00000 2.12465 A11 2.15220 0.00000 -0.00002 0.00001 -0.00000 2.15219 A12 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14576 0.00000 0.00001 0.00001 0.00001 2.14577 A14 2.20822 -0.00000 -0.00001 -0.00001 -0.00001 2.20821 A15 1.96771 0.00000 0.00001 0.00001 0.00002 1.96772 A16 1.89714 -0.00000 -0.00003 0.00001 -0.00003 1.89712 A17 1.85729 0.00000 0.00001 0.00001 0.00003 1.85732 A18 1.92692 -0.00000 -0.00003 -0.00000 -0.00003 1.92689 A19 1.91596 -0.00000 0.00003 -0.00002 0.00001 1.91597 A20 1.89640 -0.00000 0.00001 -0.00001 -0.00000 1.89640 A21 1.91512 0.00000 0.00002 -0.00000 0.00002 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86998 -0.00000 0.00002 -0.00002 -0.00001 1.86997 A24 1.91179 -0.00000 -0.00003 0.00001 -0.00002 1.91177 A25 1.91413 0.00000 -0.00002 0.00002 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00001 1.92797 A27 1.94772 0.00000 0.00001 0.00001 0.00002 1.94774 A28 1.93266 0.00000 0.00001 -0.00000 0.00001 1.93266 A29 1.88247 -0.00000 -0.00000 0.00000 -0.00000 1.88247 A30 1.90810 -0.00000 -0.00000 -0.00002 -0.00002 1.90808 A31 1.90138 0.00000 -0.00000 0.00001 0.00001 1.90138 A32 1.89024 0.00000 -0.00000 -0.00000 -0.00001 1.89023 A33 1.92395 -0.00000 -0.00000 -0.00001 -0.00001 1.92394 A34 1.92574 0.00000 0.00000 0.00001 0.00001 1.92575 A35 1.93359 0.00000 0.00000 0.00001 0.00002 1.93361 A36 1.89589 0.00000 -0.00000 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A55 2.09921 -0.00000 -0.00000 0.00000 -0.00000 2.09921 A56 2.09451 0.00000 -0.00000 0.00000 0.00000 2.09451 A57 2.09319 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09430 0.00000 0.00000 -0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00001 0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 -0.00000 0.00000 0.00000 2.10736 A64 2.08387 0.00000 0.00000 0.00001 0.00001 2.08388 A65 2.09193 -0.00000 -0.00000 -0.00001 -0.00001 2.09192 A66 2.10607 0.00000 0.00001 -0.00001 0.00000 2.10607 A67 2.13520 -0.00000 -0.00001 0.00001 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 -0.00001 0.00000 -0.00001 2.09175 A70 2.09071 -0.00000 0.00001 -0.00001 0.00000 2.09071 A71 2.10073 0.00000 -0.00000 0.00001 0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 0.00000 -0.00000 2.06794 A73 2.07464 -0.00000 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0.00001 -0.01022 D80 3.11384 0.00000 0.00000 0.00000 0.00001 3.11385 D81 -3.13295 0.00000 -0.00001 0.00001 0.00000 -3.13295 D82 0.00066 -0.00000 -0.00000 -0.00000 -0.00001 0.00065 D83 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D84 3.14066 -0.00000 0.00000 -0.00001 -0.00001 3.14065 D85 0.00658 -0.00000 -0.00000 -0.00000 -0.00001 0.00657 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11769 -0.00000 -0.00000 -0.00000 -0.00001 -3.11770 D88 0.01489 0.00000 -0.00000 0.00000 -0.00000 0.01489 D89 3.13843 0.00000 0.00000 0.00001 0.00001 3.13843 D90 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D91 0.00582 0.00000 -0.00000 0.00000 0.00000 0.00583 D92 -3.13225 -0.00000 -0.00000 -0.00000 -0.00001 -3.13226 D93 -3.14156 -0.00000 -0.00000 -0.00000 -0.00001 -3.14156 D94 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00347 D95 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14154 0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00026 D116 -3.14137 0.00000 0.00000 0.00000 0.00001 -3.14136 D117 0.00011 -0.00000 0.00001 -0.00001 -0.00000 0.00010 D118 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14105 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00001 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00057 D121 3.13812 0.00000 -0.00000 0.00001 0.00001 3.13814 D122 -0.00030 0.00000 -0.00001 0.00001 -0.00000 -0.00031 D123 -0.00389 0.00000 -0.00000 0.00001 0.00000 -0.00388 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 0.001028 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-1.880412D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978135 7.926658 6.674058 2 9 0 -1.988363 10.819548 2.821583 3 9 0 2.368765 9.374787 -0.053864 4 8 0 1.084382 8.418193 4.471040 5 7 0 1.125603 11.198171 5.088903 6 7 0 2.144224 10.919105 5.933793 7 7 0 2.700435 12.625146 4.565848 8 7 0 -0.492529 7.381452 6.490039 9 7 0 3.769601 4.254362 11.989506 10 6 0 3.060315 11.798093 5.581557 11 6 0 1.478358 12.214603 4.284275 12 6 0 -0.101790 10.428019 5.116283 13 6 0 -0.055012 9.191364 4.180193 14 6 0 -1.351335 8.339567 4.374192 15 6 0 -1.369457 7.118334 3.444167 16 6 0 -1.478612 7.879762 5.803617 17 6 0 -2.193908 7.228631 8.034372 18 6 0 -0.874643 7.012558 7.765544 19 6 0 2.985483 4.722100 11.278163 20 6 0 0.120912 6.429456 8.682182 21 6 0 -0.114404 6.371152 10.060149 22 6 0 0.818332 5.809787 10.914032 23 6 0 2.013864 5.301399 10.396938 24 6 0 2.264223 5.361180 9.023396 25 6 0 1.322219 5.921725 8.177730 26 6 0 0.070375 9.649157 2.730462 27 6 0 1.179572 9.294291 1.966926 28 6 0 1.284340 9.733480 0.659049 29 6 0 0.321875 10.524079 0.058199 30 6 0 -0.789950 10.885323 0.808444 31 6 0 -0.892063 10.445666 2.114843 32 1 0 4.019409 11.849657 6.077740 33 1 0 0.822105 12.620224 3.527963 34 1 0 0.911372 7.972199 5.323332 35 1 0 -2.207662 8.975304 4.141018 36 1 0 -2.744167 7.002860 8.934998 37 1 0 -1.027385 6.782035 10.475370 38 1 0 0.629076 5.770714 11.980298 39 1 0 3.191331 4.966763 8.624081 40 1 0 1.510806 5.962665 7.112241 41 1 0 1.954307 8.676579 2.399761 42 1 0 0.442407 10.846390 -0.968791 43 1 0 -1.578177 11.502397 0.394320 44 1 0 -0.929996 11.080877 4.842094 45 1 0 -0.239487 10.104811 6.147346 46 1 0 -0.487653 6.499119 3.617092 47 1 0 -2.260725 6.514905 3.627536 48 1 0 -1.377598 7.428367 2.397942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918336 0.000000 3 F 8.715008 5.416650 0.000000 4 O 4.647466 4.234262 4.799945 0.000000 5 N 5.482352 3.870515 5.596270 2.848110 0.000000 6 N 5.978402 5.174364 6.187680 3.085040 1.352518 7 N 7.665931 5.318597 5.658320 4.507667 2.188592 8 N 2.551343 5.245531 7.415056 2.763664 4.375943 9 N 9.341932 12.661225 13.161454 9.004178 10.140293 10 C 7.255650 5.836451 6.173218 4.069555 2.084640 11 C 6.630073 4.012955 5.260878 3.821364 1.343501 12 C 4.117868 2.996348 5.826093 2.421310 1.449268 13 C 4.045182 2.869608 4.882169 1.407339 2.499376 14 C 2.847167 2.994446 5.875245 2.438910 3.849371 15 C 3.697761 3.803898 5.594828 2.960647 5.057228 16 C 1.734485 4.218378 7.165716 2.938470 4.278387 17 C 1.718344 6.333253 9.531187 4.985938 5.954174 18 C 2.540001 6.338478 8.788798 4.082566 5.355815 19 C 8.187290 11.551266 12.265507 7.975726 9.149076 20 C 3.984754 7.620273 9.489274 4.755740 6.054891 21 C 4.699592 8.700390 10.838875 6.071705 7.039248 22 C 6.072206 9.922851 11.636486 6.956055 7.941110 23 C 6.758096 10.190867 11.222197 6.759778 7.983493 24 C 6.291532 9.291972 9.925553 5.609037 7.130719 25 C 4.977332 7.977276 8.987661 4.475318 6.117222 26 C 5.273743 2.369920 3.620821 2.360740 3.012507 27 C 6.427600 3.618378 2.346114 2.654656 3.657105 28 C 7.590364 4.070218 1.346434 4.037479 4.668418 29 C 7.836214 3.613972 2.350147 4.948670 5.138906 30 C 6.924398 2.343768 3.605937 4.797340 4.699952 31 C 5.611020 1.356888 4.059934 3.683564 3.671822 32 H 8.044324 6.910645 6.815143 4.792787 3.126714 33 H 6.809501 3.411764 5.074890 4.314539 2.133279 34 H 4.117621 4.772275 5.745040 0.977366 3.241566 35 H 2.847732 2.278209 6.220957 3.355122 4.117072 36 H 2.453567 7.246529 10.609795 6.048791 6.882456 37 H 4.423297 8.706632 11.363141 6.571799 7.290517 38 H 6.768770 10.780713 12.682149 7.975299 8.786077 39 H 7.115187 9.734131 9.768010 5.796495 7.456216 40 H 4.919336 7.365001 7.983216 3.631446 5.626082 41 H 6.569702 4.507205 2.584481 2.261356 3.778447 42 H 8.867812 4.502921 2.591054 5.991664 6.106240 43 H 7.360768 2.554632 4.506212 5.763782 5.426057 44 H 4.183308 2.295844 6.145158 3.359358 2.073683 45 H 3.538640 3.824933 6.766899 2.721638 2.044312 46 H 4.193496 4.642313 5.468502 2.623617 5.181691 47 H 3.433514 4.387902 6.569917 3.940019 5.961191 48 H 4.592950 3.471687 4.882124 3.367320 5.264856 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447118 6.433805 0.000000 9 N 9.150536 11.239388 7.628144 0.000000 10 C 1.317541 1.358379 5.740624 9.923346 0.000000 11 C 2.200591 1.319583 5.666493 11.313081 2.087823 12 C 2.440096 3.603166 3.364737 10.017131 3.477426 13 C 3.301036 4.419510 2.966916 9.999351 4.296989 14 C 4.615767 5.900827 2.476356 10.045193 5.734265 15 C 5.743697 6.938816 3.180499 10.374732 6.789069 16 C 4.730697 6.443227 1.300710 8.885521 6.000374 17 C 6.070536 8.068929 2.302826 7.749374 7.382624 18 C 5.265926 7.383791 1.381668 6.857003 6.569250 19 C 8.226352 10.372780 6.488055 1.157424 9.084415 20 C 5.639537 7.873037 2.467407 5.383527 6.861213 21 C 6.543094 8.787667 3.729527 4.825838 7.719347 22 C 7.257127 9.502150 4.874444 3.505136 8.325959 23 C 7.176020 9.386706 5.086500 2.591365 8.154139 24 C 6.360076 8.533769 4.254301 3.505570 7.342607 25 C 5.539382 7.738283 2.876181 4.826946 6.655284 26 C 4.021809 4.375199 4.426484 11.336577 4.656867 27 C 4.393929 4.490214 5.187815 11.513525 4.782445 28 C 5.474306 5.062621 6.533738 12.828738 5.625637 29 C 6.164382 5.512796 7.204715 13.912306 6.295207 30 C 5.905906 5.415520 6.681774 13.775896 6.200024 31 C 4.901792 4.864524 5.356433 12.552782 5.428485 32 H 2.098325 2.151021 6.363367 9.628079 1.081073 33 H 3.229524 2.146009 6.160104 12.258593 3.146861 34 H 3.252205 5.042265 1.918626 8.150439 4.395691 35 H 5.092280 6.131169 3.316616 10.936806 6.147753 36 H 6.945543 8.963440 3.345300 7.701521 8.242078 37 H 6.913781 9.108295 4.065493 5.629636 8.112924 38 H 8.084666 10.307659 5.830559 3.487449 9.120532 39 H 6.615471 8.681075 4.894454 3.488266 7.479384 40 H 5.133834 7.231043 2.532478 5.639873 6.228659 41 H 4.189794 4.565065 4.939103 10.715154 4.592486 42 H 7.109651 6.236577 8.277321 14.914507 7.118022 43 H 6.699423 6.080192 7.437648 14.682680 6.964946 44 H 3.266314 3.954883 4.073431 10.944086 4.121139 45 H 2.527995 4.182865 2.756475 9.188655 3.751802 46 H 5.641822 6.970814 3.005388 9.657145 6.672805 47 H 6.642241 7.926448 3.474384 10.554498 7.748790 48 H 6.090215 6.952458 4.186981 11.338698 6.994639 11 12 13 14 15 11 C 0.000000 12 C 2.526062 0.000000 13 C 3.391464 1.551699 0.000000 14 C 4.799079 2.544346 1.563217 0.000000 15 C 5.898118 3.918797 2.562607 1.535150 0.000000 16 C 5.462867 2.976858 2.526349 1.506942 2.481671 17 C 7.239384 4.809187 4.825131 3.916762 4.664962 18 C 6.687086 4.391044 4.274779 3.672800 4.350900 19 C 10.359705 8.947488 8.921889 8.919578 9.277873 20 C 7.392711 5.362252 5.284599 4.937085 5.489313 21 C 8.369201 6.395322 6.521580 6.142863 6.775298 22 C 9.241806 7.469176 7.585669 7.340078 7.892883 23 C 9.243581 7.657907 7.619710 7.538467 7.942867 24 C 8.369364 6.821760 6.595890 6.599859 6.886146 25 C 7.401600 5.630893 5.344868 5.240301 5.575268 26 C 3.313347 2.515633 1.525456 2.537348 2.997925 27 C 3.740001 3.584087 2.536403 3.621038 3.662591 28 C 4.397258 4.719181 3.806075 4.763618 4.651720 29 C 4.696280 5.076705 4.348449 5.118547 5.091609 30 C 4.358166 4.386362 3.844259 4.417079 4.633905 31 C 3.668034 3.103786 2.557264 3.122698 3.614713 32 H 3.131555 4.464273 5.221888 6.638351 7.639437 33 H 1.080373 2.860438 3.598863 4.874830 5.922901 34 H 4.404441 2.664662 1.930552 2.481063 3.076123 35 H 4.909208 2.737922 2.163820 1.091709 2.153260 36 H 8.162181 5.770308 5.884665 4.952547 5.661483 37 H 8.609367 6.547499 6.810259 6.305174 7.047548 38 H 10.073418 8.327026 8.544616 8.268850 8.869935 39 H 8.619708 7.278366 6.937877 7.076240 7.229215 40 H 6.861863 5.150117 4.633917 4.619354 4.804816 41 H 4.036773 3.830740 2.733552 3.865130 3.816584 42 H 5.526292 6.123668 5.431259 6.168398 6.054374 43 H 4.998140 5.062701 4.689749 5.088648 5.344637 44 H 2.719681 1.089645 2.184941 2.812693 4.224817 45 H 3.297461 1.089273 2.176719 2.737950 4.183666 46 H 6.080879 4.222881 2.784321 2.169423 1.091287 47 H 6.848256 4.710608 3.511984 2.171146 1.091838 48 H 5.884114 4.244405 2.834398 2.176359 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431437 0.000000 18 C 2.228448 1.363605 0.000000 19 C 7.737546 6.605374 5.699584 0.000000 20 C 3.598333 2.533126 1.473554 4.226103 0.000000 21 C 4.717524 3.027108 2.500915 3.716480 1.399130 22 C 5.973030 4.402176 3.771710 2.451979 2.418995 23 C 6.320121 5.196276 4.265649 1.433942 2.792162 24 C 5.542476 4.933606 3.763205 2.452063 2.418971 25 C 4.161127 3.753892 2.487170 3.717288 1.398357 26 C 3.869677 6.254389 5.761664 10.287708 6.766979 27 C 4.877195 7.243011 6.561256 10.529263 7.377175 28 C 6.126724 8.530407 7.909924 11.864796 8.754473 29 C 6.576016 8.989353 8.553690 12.909119 9.548791 30 C 5.870214 8.219278 7.962835 12.722195 9.092864 31 C 4.531551 6.861846 6.611880 11.478719 7.764406 32 H 6.787006 7.986714 7.085052 8.883438 7.166588 33 H 5.739676 7.646785 7.230627 11.275024 8.085991 34 H 2.439517 4.188722 3.174139 7.094018 3.779783 35 H 2.120368 4.267230 4.332032 9.797823 5.703137 36 H 3.489432 1.079299 2.205184 6.597058 2.932812 37 H 4.820154 2.742024 2.723899 4.581584 2.158337 38 H 6.858704 5.066073 4.644082 2.673057 3.401432 39 H 6.184573 5.870657 4.631901 2.673273 3.401518 40 H 3.784756 4.022176 2.686902 4.590052 2.148119 41 H 4.899600 7.145144 6.289957 9.773804 6.919517 42 H 7.639155 10.054614 9.629200 13.927025 10.618566 43 H 6.511060 8.775796 8.659594 13.610932 9.864598 44 H 3.387129 5.160224 5.010075 9.858398 6.122614 45 H 2.569908 3.956392 3.547396 8.105510 4.479232 46 H 2.769307 4.791227 4.197980 8.597236 5.101993 47 H 2.685118 4.464759 4.392265 9.448224 5.588286 48 H 3.436944 5.698737 5.407127 10.257616 6.537204 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405685 1.398264 0.000000 24 C 2.784379 2.422056 1.397452 0.000000 25 C 2.410264 2.784561 2.405838 1.384460 0.000000 26 C 8.031424 9.070337 9.025242 7.924691 6.718154 27 C 8.701688 9.608484 9.365059 8.151049 7.068850 28 C 10.081786 10.989868 10.723899 9.488913 8.429797 29 C 10.838641 11.845679 11.705927 10.526300 9.386647 30 C 10.316402 11.422371 11.444684 10.359998 9.132631 31 C 8.962941 10.091707 10.173543 9.140144 7.882112 32 H 7.934860 8.373569 8.096750 7.338795 6.842893 33 H 9.088311 10.046695 10.107833 9.218091 8.169476 34 H 5.104214 5.995048 5.838675 4.726319 3.538478 35 H 6.797018 8.065411 8.393770 7.543027 6.170855 36 H 2.929279 4.246339 5.260332 5.271328 4.275255 37 H 1.083867 2.131750 3.383434 3.868040 3.397046 38 H 2.144822 1.083636 2.155208 3.403629 3.868174 39 H 3.868137 3.403777 2.154399 1.083766 2.145870 40 H 3.390919 3.867364 3.388151 2.140545 1.082824 41 H 8.262936 9.055482 8.680451 7.413532 6.432238 42 H 11.915339 12.911629 12.743476 11.543411 10.425221 43 H 11.040859 12.198910 12.304775 11.266745 10.006882 44 H 7.076355 8.228576 8.539611 7.771824 6.543378 45 H 5.409795 6.502885 6.797748 6.086235 4.905059 46 H 6.455127 7.444871 7.325191 6.172182 4.940490 47 H 6.782763 7.941713 8.097500 7.135933 5.821823 48 H 7.837269 8.942355 8.944828 7.837906 6.554765 26 27 28 29 30 26 C 0.000000 27 C 1.392564 0.000000 28 C 2.402409 1.383620 0.000000 29 C 2.823071 2.427192 1.382897 0.000000 30 C 2.441807 2.784328 2.377339 1.389072 0.000000 31 C 1.392731 2.374703 2.713534 2.389472 1.382174 32 H 5.625063 5.611895 6.428143 7.187752 7.198983 33 H 3.166756 3.691402 4.096049 4.084521 3.606159 34 H 3.200381 3.617364 4.999675 5.880580 5.636046 35 H 2.762824 4.037546 4.989290 5.046452 4.094403 36 H 7.308954 8.318679 9.600858 10.029813 9.215930 37 H 8.331210 9.141975 10.507866 11.150822 10.504419 38 H 10.045593 10.629499 12.012641 12.838430 12.368637 39 H 8.148615 8.190994 9.476282 10.606218 10.581311 40 H 5.904664 6.138706 7.477568 8.484077 8.322494 41 H 2.145803 1.081263 2.143822 3.400147 3.865461 42 H 3.905924 3.401596 2.144127 1.083107 2.163049 43 H 3.407313 3.867040 3.375374 2.163396 1.083319 44 H 2.740356 3.988578 4.921039 4.976229 4.040815 45 H 3.461030 4.488495 5.708006 6.129325 5.423660 46 H 3.319676 3.649065 4.727692 5.433357 5.217153 47 H 4.007780 4.724220 5.633704 5.956800 5.404721 48 H 2.671910 3.194771 3.927239 4.236276 3.849984 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108694 4.161477 0.000000 34 H 4.434503 5.026301 4.983518 0.000000 35 H 2.828101 7.126655 4.779201 3.483168 0.000000 36 H 7.861153 8.797802 8.573745 5.229409 5.211585 37 H 9.129015 8.395837 9.261292 5.631941 6.806430 38 H 11.022534 9.126231 10.880947 7.017223 8.931449 39 H 9.437301 7.385377 9.495215 5.012564 8.081793 40 H 7.130573 6.482280 7.592394 2.756400 5.633042 41 H 3.363431 5.278314 4.255239 3.182944 4.521416 42 H 3.383812 7.965870 4.848861 6.933377 6.052601 43 H 2.132518 7.984662 4.102512 6.554031 4.562916 44 H 2.800506 5.158920 2.677011 3.645011 2.560737 45 H 4.099161 4.602991 3.783576 2.559592 3.029001 46 H 4.242115 7.415973 6.260299 2.653016 3.060134 47 H 4.428584 8.596695 6.840224 3.880932 2.513969 48 H 3.069198 7.887738 5.750740 3.754071 2.473931 36 37 38 39 40 36 H 0.000000 37 H 2.317078 0.000000 38 H 4.708589 2.455899 0.000000 39 H 6.282715 4.951772 4.298335 0.000000 40 H 4.744391 4.292367 4.950987 2.470151 0.000000 41 H 8.221090 8.814491 10.098860 7.350858 5.456143 42 H 11.091078 12.233073 13.909573 11.582304 9.502385 43 H 9.723608 11.145078 13.113316 11.540870 9.239097 44 H 6.055849 7.086842 9.032303 8.286806 6.107960 45 H 4.864825 5.513022 7.318615 6.656145 4.599122 46 H 5.798770 6.885297 8.468817 6.399451 4.061734 47 H 5.351726 6.963140 8.869803 7.555602 5.164551 48 H 6.691911 8.110810 9.929557 8.105518 5.719771 41 42 43 44 45 41 H 0.000000 42 H 4.282646 0.000000 43 H 4.948281 2.524118 0.000000 44 H 4.479380 5.975354 4.514478 0.000000 45 H 4.571321 7.187094 6.069815 1.770082 0.000000 46 H 3.490902 6.387026 6.050480 4.763277 4.411892 47 H 4.893543 6.869854 5.982862 4.908573 4.829313 48 H 3.558037 5.131294 4.544497 4.417585 4.745174 46 47 48 46 H 0.000000 47 H 1.773174 0.000000 48 H 1.772522 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298784 0.0724512 0.0654918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4482635259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000037 -0.000060 0.000067 Rot= 1.000000 0.000002 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 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 -0.000000039 -0.000000484 0.000000229 2 9 -0.000000611 0.000001610 0.000001632 3 9 -0.000001394 0.000000685 0.000000652 4 8 -0.000000567 0.000000447 -0.000000962 5 7 0.000001931 -0.000006143 0.000001451 6 7 -0.000001997 0.000002019 0.000002496 7 7 -0.000000892 0.000000688 0.000003853 8 7 0.000000724 0.000000084 -0.000000751 9 7 0.000000682 -0.000002797 -0.000000186 10 6 0.000004558 -0.000001691 -0.000005027 11 6 0.000000113 0.000001395 -0.000000948 12 6 0.000001849 0.000005303 0.000000505 13 6 0.000000317 -0.000004736 0.000003052 14 6 0.000001965 0.000004515 -0.000000835 15 6 -0.000002923 -0.000000584 -0.000000756 16 6 -0.000001519 -0.000000551 0.000000461 17 6 0.000001232 0.000000550 0.000001593 18 6 -0.000001770 -0.000000608 0.000000937 19 6 -0.000002916 -0.000000475 -0.000002955 20 6 -0.000000643 -0.000000143 -0.000001788 21 6 -0.000000163 -0.000001004 0.000001561 22 6 -0.000002045 -0.000000311 0.000000113 23 6 0.000001928 -0.000002464 -0.000000487 24 6 -0.000000633 -0.000001144 -0.000001231 25 6 0.000000250 -0.000000589 -0.000000962 26 6 0.000001223 0.000000871 -0.000001586 27 6 -0.000001140 0.000000123 0.000000959 28 6 0.000000955 0.000000799 -0.000003038 29 6 0.000000214 0.000000608 0.000001281 30 6 -0.000000673 0.000001205 0.000001674 31 6 0.000000844 0.000000446 -0.000002723 32 1 0.000000804 -0.000001656 0.000000759 33 1 0.000001654 0.000000022 0.000000650 34 1 -0.000001116 0.000000813 -0.000000439 35 1 0.000000803 0.000001193 0.000000305 36 1 -0.000000384 0.000000439 0.000000122 37 1 0.000000413 -0.000000575 -0.000000163 38 1 -0.000000123 -0.000001170 -0.000000496 39 1 -0.000000436 -0.000001389 -0.000001197 40 1 -0.000000169 -0.000001073 -0.000000266 41 1 -0.000000545 0.000000208 0.000000422 42 1 0.000000234 0.000001064 0.000000263 43 1 0.000000200 0.000001471 0.000001030 44 1 0.000000894 -0.000000180 0.000001199 45 1 -0.000000531 -0.000000296 -0.000000258 46 1 0.000000080 0.000000849 0.000000214 47 1 -0.000000045 0.000001643 -0.000000009 48 1 -0.000000594 0.000001013 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006143 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002718 RMS 0.000000695 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= -2.03D-09 DEPred=-1.88D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.22D-04 DXMaxT set to 1.02D-01 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00297 0.00354 0.00384 0.00819 Eigenvalues --- 0.00964 0.01119 0.01292 0.01596 0.01649 Eigenvalues --- 0.01812 0.01884 0.02046 0.02118 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 --- 0.02415 0.02504 0.02533 0.03101 0.03256 Eigenvalues --- 0.04405 0.04616 0.04934 0.05123 0.05444 Eigenvalues --- 0.05529 0.05606 0.05960 0.06519 0.06753 Eigenvalues --- 0.06956 0.08276 0.08571 0.09605 0.12738 Eigenvalues --- 0.15322 0.15743 0.15949 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16022 Eigenvalues --- 0.16034 0.16073 0.16141 0.16908 0.17260 Eigenvalues --- 0.18646 0.19327 0.20928 0.21836 0.22028 Eigenvalues --- 0.22361 0.22990 0.23250 0.23446 0.23660 Eigenvalues --- 0.24049 0.24163 0.24639 0.24883 0.24986 Eigenvalues --- 0.24991 0.25123 0.25347 0.25784 0.25852 Eigenvalues --- 0.27894 0.29087 0.29476 0.30025 0.30373 Eigenvalues --- 0.31176 0.32835 0.33983 0.34576 0.34668 Eigenvalues --- 0.34702 0.34903 0.35056 0.35123 0.35465 Eigenvalues --- 0.35534 0.35557 0.35580 0.35597 0.35622 Eigenvalues --- 0.35739 0.35904 0.36013 0.36130 0.36303 Eigenvalues --- 0.38360 0.40262 0.40611 0.42225 0.42808 Eigenvalues --- 0.43376 0.43826 0.46035 0.46229 0.46944 Eigenvalues --- 0.47105 0.47126 0.47268 0.47383 0.48151 Eigenvalues --- 0.48524 0.48828 0.49896 0.51991 0.52324 Eigenvalues --- 0.52625 0.53557 0.54026 0.56023 0.60634 Eigenvalues --- 0.64988 0.66563 1.30630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.18835094D-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: 1.40469 -0.40469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00001 0.00000 0.00001 3.27771 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65949 -0.00000 0.00001 -0.00001 0.00000 2.65949 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55589 -0.00000 0.00000 -0.00000 0.00000 2.55589 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73872 -0.00000 -0.00000 -0.00000 -0.00000 2.73872 R10 2.48979 0.00000 -0.00000 0.00000 0.00000 2.48979 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00001 0.00000 -0.00000 2.45798 R14 2.61097 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 -0.00000 0.00001 0.00000 2.93229 R19 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95405 -0.00000 -0.00000 -0.00001 -0.00001 2.95404 R22 2.88269 0.00000 0.00000 0.00001 0.00001 2.88270 R23 2.90101 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84771 0.00000 -0.00000 0.00001 0.00001 2.84771 R25 2.06303 -0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06223 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70976 -0.00000 0.00000 -0.00000 -0.00000 2.70976 R33 2.64397 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61466 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 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 2.61193 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1.85734 A18 1.92689 0.00000 -0.00001 0.00000 -0.00001 1.92688 A19 1.91597 -0.00000 0.00000 -0.00001 -0.00000 1.91597 A20 1.89640 -0.00000 -0.00000 -0.00000 -0.00001 1.89640 A21 1.91514 -0.00000 0.00001 0.00000 0.00001 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91177 0.00000 -0.00001 0.00000 -0.00001 1.91176 A25 1.91413 0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00001 -0.00000 1.92797 A27 1.94774 -0.00000 0.00001 -0.00000 0.00000 1.94774 A28 1.93266 0.00000 0.00000 0.00001 0.00001 1.93267 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90808 -0.00000 -0.00001 -0.00000 -0.00001 1.90807 A31 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89024 A33 1.92394 -0.00000 -0.00000 -0.00001 -0.00001 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 0.00000 1.92575 A35 1.93361 0.00000 0.00001 -0.00000 0.00001 1.93362 A36 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 -0.00000 0.00000 -0.00000 1.89564 A38 1.88804 0.00000 -0.00000 0.00000 0.00000 1.88804 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 -0.00001 0.00000 -0.00001 2.14218 A41 2.15729 0.00000 0.00001 0.00000 0.00001 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10934 A44 2.24543 0.00000 -0.00000 0.00000 0.00000 2.24544 A45 1.99024 0.00000 -0.00000 0.00000 -0.00000 1.99024 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00001 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 -0.00000 0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09192 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09174 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06794 0.00000 -0.00000 0.00000 -0.00000 2.06794 A73 2.07464 0.00000 -0.00000 0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 0.00000 2.14061 A75 2.06130 0.00000 -0.00000 0.00000 -0.00000 2.06130 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 0.00000 2.07934 A79 2.12239 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00001 -0.00000 0.00000 3.14152 A85 3.14179 -0.00000 -0.00001 0.00000 -0.00000 3.14179 D1 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D2 3.11343 0.00000 -0.00002 0.00003 0.00001 3.11344 D3 0.00683 -0.00000 -0.00000 -0.00001 -0.00001 0.00682 D4 -3.11460 -0.00000 -0.00000 -0.00000 -0.00001 -3.11461 D5 1.27266 -0.00000 -0.00003 -0.00000 -0.00004 1.27262 D6 -0.83462 -0.00000 -0.00003 -0.00000 -0.00003 -0.83465 D7 -2.93353 0.00000 -0.00003 0.00000 -0.00003 -2.93356 D8 0.00092 -0.00000 0.00001 -0.00007 -0.00006 0.00086 D9 3.11840 -0.00000 -0.00000 -0.00003 -0.00003 3.11837 D10 -0.00142 0.00000 -0.00000 0.00001 0.00001 -0.00141 D11 -3.13384 0.00000 -0.00000 0.00003 0.00002 -3.13381 D12 -3.11627 -0.00000 0.00001 -0.00003 -0.00002 -3.11629 D13 0.03450 -0.00000 0.00001 -0.00002 -0.00000 0.03450 D14 -1.55823 0.00000 0.00007 0.00000 0.00007 -1.55816 D15 2.58262 -0.00000 0.00008 -0.00000 0.00008 2.58271 D16 0.54309 -0.00000 0.00008 -0.00000 0.00008 0.54317 D17 1.55390 0.00000 0.00005 0.00005 0.00010 1.55400 D18 -0.58842 0.00000 0.00007 0.00005 0.00011 -0.58831 D19 -2.62796 0.00000 0.00007 0.00005 0.00011 -2.62785 D20 -0.00015 0.00000 -0.00002 0.00011 0.00009 -0.00006 D21 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00067 -0.00000 0.00002 -0.00010 -0.00008 -0.00075 D23 -3.13507 0.00000 -0.00000 0.00001 0.00001 -3.13506 D24 0.00123 0.00000 -0.00001 0.00005 0.00004 0.00127 D25 3.13324 0.00000 -0.00001 0.00003 0.00003 3.13326 D26 -0.00747 -0.00000 -0.00000 -0.00000 -0.00000 -0.00747 D27 -3.12024 -0.00000 0.00002 -0.00003 -0.00000 -3.12024 D28 0.01306 -0.00000 -0.00000 -0.00000 -0.00001 0.01306 D29 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14050 D30 0.92810 -0.00000 0.00005 -0.00004 0.00001 0.92811 D31 3.04306 0.00000 0.00005 -0.00004 0.00001 3.04307 D32 -1.12151 -0.00000 0.00005 -0.00004 0.00000 -1.12151 D33 3.05368 0.00000 0.00003 -0.00003 0.00000 3.05368 D34 -1.11455 0.00000 0.00003 -0.00003 0.00000 -1.11454 D35 1.00407 -0.00000 0.00003 -0.00004 -0.00001 1.00407 D36 -1.13923 -0.00000 0.00003 -0.00004 -0.00001 -1.13925 D37 0.97573 -0.00000 0.00003 -0.00004 -0.00001 0.97572 D38 3.09435 -0.00000 0.00003 -0.00005 -0.00002 3.09433 D39 -1.05557 0.00000 0.00000 -0.00001 -0.00001 -1.05558 D40 1.07432 -0.00000 -0.00000 -0.00001 -0.00002 1.07430 D41 3.13977 0.00000 -0.00001 -0.00001 -0.00001 3.13976 D42 3.11832 0.00000 -0.00000 -0.00001 -0.00001 3.11831 D43 -1.03498 -0.00000 -0.00001 -0.00001 -0.00002 -1.03500 D44 1.03047 0.00000 -0.00001 -0.00001 -0.00002 1.03046 D45 1.00807 0.00000 -0.00000 -0.00001 -0.00001 1.00806 D46 3.13796 -0.00000 -0.00000 -0.00001 -0.00002 3.13794 D47 -1.07978 0.00000 -0.00001 -0.00001 -0.00001 -1.07979 D48 -0.00985 -0.00000 -0.00001 0.00001 -0.00000 -0.00985 D49 -3.13608 -0.00000 -0.00001 -0.00000 -0.00001 -3.13609 D50 2.06780 -0.00000 -0.00000 0.00001 0.00001 2.06781 D51 -1.05844 -0.00000 0.00000 0.00000 0.00000 -1.05844 D52 -2.10655 0.00000 -0.00001 0.00001 -0.00000 -2.10655 D53 1.05040 -0.00000 -0.00001 0.00000 -0.00001 1.05040 D54 1.00386 0.00000 -0.00002 -0.00001 -0.00003 1.00384 D55 3.09786 0.00000 -0.00002 -0.00001 -0.00003 3.09783 D56 -1.09489 0.00000 -0.00001 -0.00001 -0.00002 -1.09491 D57 -1.14012 -0.00000 -0.00002 -0.00001 -0.00003 -1.14015 D58 0.95387 -0.00000 -0.00002 -0.00001 -0.00003 0.95384 D59 3.04431 -0.00000 -0.00002 -0.00001 -0.00002 3.04428 D60 3.08050 -0.00000 -0.00001 -0.00002 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-0.01022 -0.00000 0.00000 -0.00000 0.00000 -0.01022 D80 3.11385 -0.00000 0.00000 -0.00000 0.00000 3.11385 D81 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D82 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D83 0.00704 0.00000 -0.00000 0.00000 -0.00000 0.00704 D84 3.14065 -0.00000 -0.00000 -0.00000 -0.00001 3.14064 D85 0.00657 0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11770 0.00000 -0.00000 0.00000 -0.00000 -3.11770 D88 0.01489 0.00000 -0.00000 0.00000 -0.00000 0.01489 D89 3.13843 0.00000 0.00000 -0.00000 0.00000 3.13844 D90 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D91 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D92 -3.13226 0.00000 -0.00000 0.00000 -0.00000 -3.13226 D93 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D94 0.00347 -0.00000 -0.00000 -0.00000 -0.00000 0.00346 D95 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00027 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0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13813 D122 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00001 -0.00001 -0.00389 D124 3.14086 0.00000 -0.00000 0.00001 0.00000 3.14086 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-6.623417D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978165 7.926569 6.674026 2 9 0 -1.988323 10.819593 2.821613 3 9 0 2.368724 9.374730 -0.053905 4 8 0 1.084371 8.418136 4.471018 5 7 0 1.125649 11.198133 5.088913 6 7 0 2.144313 10.919010 5.933733 7 7 0 2.700441 12.625166 4.565900 8 7 0 -0.492534 7.381466 6.490040 9 7 0 3.769620 4.254471 11.989551 10 6 0 3.060403 11.797994 5.581480 11 6 0 1.478353 12.214638 4.284355 12 6 0 -0.101750 10.427994 5.116289 13 6 0 -0.055003 9.191345 4.180188 14 6 0 -1.351346 8.339587 4.374192 15 6 0 -1.369522 7.118368 3.444147 16 6 0 -1.478622 7.879749 5.803609 17 6 0 -2.193932 7.228561 8.034345 18 6 0 -0.874655 7.012536 7.765536 19 6 0 2.985493 4.722186 11.278201 20 6 0 0.120907 6.429462 8.682182 21 6 0 -0.114466 6.371061 10.060136 22 6 0 0.818274 5.809724 10.914031 23 6 0 2.013871 5.301459 10.396964 24 6 0 2.264288 5.361338 9.023436 25 6 0 1.322280 5.921855 8.177758 26 6 0 0.070381 9.649145 2.730456 27 6 0 1.179558 9.294254 1.966903 28 6 0 1.284317 9.733447 0.659026 29 6 0 0.321866 10.524074 0.058193 30 6 0 -0.789940 10.885343 0.808456 31 6 0 -0.892045 10.445680 2.114852 32 1 0 4.019525 11.849518 6.077614 33 1 0 0.822056 12.620332 3.528120 34 1 0 0.911357 7.972168 5.323322 35 1 0 -2.207654 8.975359 4.141042 36 1 0 -2.744198 7.002764 8.934961 37 1 0 -1.027498 6.781845 10.475341 38 1 0 0.628972 5.770576 11.980286 39 1 0 3.191447 4.967016 8.624142 40 1 0 1.510916 5.962862 7.112281 41 1 0 1.954284 8.676524 2.399727 42 1 0 0.442393 10.846387 -0.968797 43 1 0 -1.578158 11.502440 0.394350 44 1 0 -0.929943 11.080867 4.842100 45 1 0 -0.239466 10.104778 6.147347 46 1 0 -0.487719 6.499140 3.617039 47 1 0 -2.260792 6.514949 3.627540 48 1 0 -1.377691 7.428411 2.397924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918380 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647481 4.234262 4.799954 0.000000 5 N 5.482427 3.870499 5.596303 2.848136 0.000000 6 N 5.978505 5.174346 6.187647 3.085026 1.352519 7 N 7.666002 5.318565 5.658442 4.507748 2.188592 8 N 2.551342 5.245518 7.415061 2.763651 4.375914 9 N 9.341933 12.661193 13.161473 9.004166 10.140208 10 C 7.255750 5.836418 6.173183 4.069554 2.084641 11 C 6.630130 4.012930 5.261021 3.821451 1.343501 12 C 4.117941 2.996338 5.826106 2.421319 1.449266 13 C 4.045215 2.869607 4.882175 1.407340 2.499384 14 C 2.847168 2.994439 5.875243 2.438905 3.849365 15 C 3.697707 3.803884 5.594821 2.960651 5.057234 16 C 1.734488 4.218386 7.165718 2.938467 4.278398 17 C 1.718344 6.333274 9.531194 4.985946 5.954216 18 C 2.540001 6.338479 8.788807 4.082566 5.355815 19 C 8.187290 11.551238 12.265528 7.975717 9.149000 20 C 3.984755 7.620260 9.489283 4.755732 6.054858 21 C 4.699588 8.700402 10.838916 6.071736 7.039288 22 C 6.072201 9.922853 11.636528 6.956080 7.941123 23 C 6.758099 10.190843 11.222215 6.759769 7.983427 24 C 6.291539 9.291924 9.925540 5.608987 7.130579 25 C 4.977341 7.977232 8.987640 4.475260 6.117086 26 C 5.273770 2.369920 3.620822 2.360744 3.012520 27 C 6.427615 3.618378 2.346115 2.654663 3.657131 28 C 7.590375 4.070217 1.346435 4.037487 4.668445 29 C 7.836229 3.613972 2.350146 4.948678 5.138927 30 C 6.924420 2.343768 3.605937 4.797344 4.699961 31 C 5.611050 1.356888 4.059934 3.683568 3.671827 32 H 8.044433 6.910610 6.815074 4.792772 3.126716 33 H 6.809539 3.411750 5.075138 4.314663 2.133282 34 H 4.117629 4.772266 5.745056 0.977366 3.241561 35 H 2.847745 2.278200 6.220958 3.355116 4.117049 36 H 2.453565 7.246554 10.609802 6.048802 6.882508 37 H 4.423290 8.706673 11.363204 6.571860 7.290628 38 H 6.768762 10.780728 12.682209 7.975342 8.786130 39 H 7.115196 9.734064 9.767973 5.796416 7.456016 40 H 4.919356 7.364940 7.983163 3.631334 5.625879 41 H 6.569712 4.507203 2.584485 2.261362 3.778474 42 H 8.867823 4.502922 2.591053 5.991671 6.106260 43 H 7.360789 2.554628 4.506214 5.763784 5.426057 44 H 4.183391 2.295822 6.145158 3.359359 2.073675 45 H 3.538709 3.824914 6.766916 2.721651 2.044320 46 H 4.193452 4.642287 5.468466 2.623602 5.181689 47 H 3.433420 4.387905 6.569916 3.940011 5.961191 48 H 4.592899 3.471671 4.882137 3.367346 5.264878 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447095 6.433801 0.000000 9 N 9.150443 11.239318 7.628150 0.000000 10 C 1.317542 1.358378 5.740607 9.923260 0.000000 11 C 2.200592 1.319583 5.666480 11.313010 2.087824 12 C 2.440105 3.603161 3.364705 10.017066 3.477429 13 C 3.301021 4.419545 2.966902 9.999330 4.296975 14 C 4.615758 5.900840 2.476362 10.045205 5.734252 15 C 5.743689 6.938859 3.180534 10.374806 6.789060 16 C 4.730719 6.443250 1.300708 8.885525 6.000395 17 C 6.070614 8.068974 2.302826 7.749374 7.382703 18 C 5.265948 7.383807 1.381671 6.857004 6.569277 19 C 8.226271 10.372721 6.488060 1.157424 9.084344 20 C 5.639519 7.873025 2.467409 5.383528 6.861204 21 C 6.543174 8.787728 3.729536 4.825838 7.719440 22 C 7.257172 9.502188 4.874452 3.505138 8.326021 23 C 7.175954 9.386659 5.086506 2.591364 8.154083 24 C 6.359904 8.533644 4.254302 3.505568 7.342439 25 C 5.539219 7.738168 2.876180 4.826945 6.655130 26 C 4.021783 4.375245 4.426479 11.336565 4.656836 27 C 4.393897 4.490306 5.187815 11.513527 4.782412 28 C 5.474275 5.062717 6.533739 12.828744 5.625601 29 C 6.164354 5.512860 7.204713 13.912304 6.295170 30 C 5.905883 5.415545 6.681767 13.775882 6.199987 31 C 4.901772 4.864540 5.356425 12.552763 5.428454 32 H 2.098324 2.151022 6.363353 9.627989 1.081073 33 H 3.229526 2.146006 6.160100 12.258530 3.146860 34 H 3.252178 5.042311 1.918612 8.150432 4.395679 35 H 5.092262 6.131149 3.316613 10.936803 6.147727 36 H 6.945638 8.963492 3.345301 7.701523 8.242176 37 H 6.913951 9.108426 4.065508 5.629634 8.113111 38 H 8.084765 10.307741 5.830570 3.487453 9.120655 39 H 6.615210 8.680880 4.894453 3.488264 7.479119 40 H 5.133572 7.230859 2.532476 5.639867 6.228405 41 H 4.189756 4.565176 4.939105 10.715162 4.592453 42 H 7.109622 6.236642 8.277319 14.914508 7.117982 43 H 6.699399 6.080193 7.437637 14.682658 6.964906 44 H 3.266330 3.954849 4.073401 10.944022 4.121143 45 H 2.528044 4.182868 2.756431 9.188590 3.751842 46 H 5.641800 6.970860 3.005438 9.657247 6.672784 47 H 6.642231 7.926481 3.474406 10.554565 7.748778 48 H 6.090217 6.952521 4.187018 11.338783 6.994639 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391509 1.551699 0.000000 14 C 4.799092 2.544335 1.563212 0.000000 15 C 5.898162 3.918792 2.562606 1.535152 0.000000 16 C 5.462884 2.976867 2.526355 1.506945 2.481665 17 C 7.239410 4.809225 4.825149 3.916766 4.664945 18 C 6.687087 4.391042 4.274781 3.672807 4.350919 19 C 10.359642 8.947428 8.921871 8.919591 9.277944 20 C 7.392685 5.362222 5.284589 4.937093 5.489352 21 C 8.369236 6.395350 6.521604 6.142877 6.775319 22 C 9.241820 7.469182 7.585685 7.340093 7.892919 23 C 9.243527 7.657855 7.619694 7.538481 7.942932 24 C 8.369248 6.821653 6.595841 6.599868 6.886233 25 C 7.401491 5.630786 5.344814 5.240308 5.575349 26 C 3.313419 2.515638 1.525459 2.537344 2.997918 27 C 3.740121 3.584096 2.536408 3.621036 3.662587 28 C 4.397382 4.719191 3.806079 4.763614 4.651710 29 C 4.696373 5.076713 4.348453 5.118541 5.091593 30 C 4.358217 4.386365 3.844261 4.417071 4.633885 31 C 3.668071 3.103788 2.557266 3.122691 3.614695 32 H 3.131556 4.464278 5.221866 6.638336 7.639421 33 H 1.080373 2.860427 3.598942 4.874863 5.922979 34 H 4.404485 2.664644 1.930543 2.481062 3.076148 35 H 4.909186 2.737898 2.163813 1.091709 2.153264 36 H 8.162212 5.770354 5.884685 4.952550 5.661461 37 H 8.609462 6.547584 6.810315 6.305193 7.047547 38 H 10.073467 8.327062 8.544648 8.268866 8.869960 39 H 8.619539 7.278217 6.937802 7.076247 7.229322 40 H 6.861700 5.149959 4.633829 4.619361 4.804927 41 H 4.036903 3.830748 2.733554 3.865129 3.816589 42 H 5.526385 6.123676 5.431263 6.168392 6.054357 43 H 4.998162 5.062699 4.689748 5.088637 5.344613 44 H 2.719634 1.089645 2.184935 2.812673 4.224796 45 H 3.297446 1.089273 2.176718 2.737929 4.183655 46 H 6.080926 4.222868 2.784303 2.169418 1.091289 47 H 6.848289 4.710600 3.511982 2.171149 1.091837 48 H 5.884181 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431440 0.000000 18 C 2.228450 1.363604 0.000000 19 C 7.737550 6.605373 5.699584 0.000000 20 C 3.598334 2.533127 1.473553 4.226104 0.000000 21 C 4.717530 3.027097 2.500914 3.716479 1.399132 22 C 5.973035 4.402167 3.771709 2.451978 2.418997 23 C 6.320126 5.196277 4.265651 1.433941 2.792164 24 C 5.542478 4.933614 3.763208 2.452063 2.418972 25 C 4.161128 3.753904 2.487174 3.717287 1.398358 26 C 3.869682 6.254405 5.761669 10.287699 6.766975 27 C 4.877198 7.243023 6.561263 10.529268 7.377177 28 C 6.126725 8.530416 7.909930 11.864805 8.754477 29 C 6.576018 8.989363 8.553695 12.909120 9.548791 30 C 5.870216 8.219290 7.962837 12.722184 9.092859 31 C 4.531556 6.861863 6.611884 11.478704 7.764400 32 H 6.787029 7.986807 7.085088 8.883365 7.166589 33 H 5.739695 7.646792 7.230622 11.274969 8.085965 34 H 2.439511 4.188725 3.174136 7.094012 3.779774 35 H 2.120372 4.267236 4.332033 9.797821 5.703134 36 H 3.489434 1.079299 2.205185 6.597058 2.932815 37 H 4.820165 2.742004 2.723899 4.581580 2.158339 38 H 6.858710 5.066059 4.644080 2.673058 3.401434 39 H 6.184574 5.870668 4.631904 2.673273 3.401519 40 H 3.784761 4.022200 2.686914 4.590048 2.148122 41 H 4.899602 7.145153 6.289964 9.773816 6.919523 42 H 7.639157 10.054623 9.629205 13.927029 10.618567 43 H 6.511059 8.775805 8.659592 13.610914 9.864588 44 H 3.387138 5.160267 5.010075 9.858339 6.122588 45 H 2.569907 3.956428 3.547388 8.105450 4.479197 46 H 2.769306 4.791222 4.198013 8.597335 5.102054 47 H 2.685097 4.464712 4.392264 9.448287 5.588310 48 H 3.436943 5.698722 5.407148 10.257697 6.537246 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398265 0.000000 24 C 2.784377 2.422056 1.397452 0.000000 25 C 2.410264 2.784562 2.405839 1.384460 0.000000 26 C 8.031452 9.070358 9.025235 7.924653 6.718113 27 C 8.701723 9.608516 9.365064 8.151021 7.068817 28 C 10.081821 10.989901 10.723907 9.488890 8.429769 29 C 10.838670 11.845706 11.705929 10.526274 9.386618 30 C 10.316424 11.422387 11.444676 10.359964 9.132596 31 C 8.962962 10.091721 10.173531 9.140105 7.882072 32 H 7.934977 8.373652 8.096697 7.338611 6.842728 33 H 9.088328 10.046695 10.107786 9.218001 8.169392 34 H 5.104240 5.995070 5.838670 4.726278 3.538425 35 H 6.797020 8.065412 8.393769 7.543022 6.170851 36 H 2.929259 4.246325 5.260334 5.271341 4.275274 37 H 1.083866 2.131746 3.383432 3.868038 3.397047 38 H 2.144821 1.083636 2.155209 3.403630 3.868175 39 H 3.868136 3.403777 2.154399 1.083766 2.145870 40 H 3.390921 3.867364 3.388150 2.140541 1.082823 41 H 8.262975 9.055520 8.680461 7.413507 6.432206 42 H 11.915368 12.911656 12.743480 11.543387 10.425195 43 H 11.040873 12.198918 12.304760 11.266706 10.006844 44 H 7.076382 8.228582 8.539561 7.771724 6.543282 45 H 5.409823 6.502890 6.797694 6.086124 4.904943 46 H 6.455170 7.444931 7.325283 6.172298 4.940598 47 H 6.782752 7.941722 8.097556 7.136026 5.821912 48 H 7.837297 8.942398 8.944901 7.837998 6.554848 26 27 28 29 30 26 C 0.000000 27 C 1.392564 0.000000 28 C 2.402409 1.383621 0.000000 29 C 2.823072 2.427193 1.382897 0.000000 30 C 2.441807 2.784329 2.377338 1.389073 0.000000 31 C 1.392731 2.374702 2.713533 2.389471 1.382172 32 H 5.625020 5.611839 6.428080 7.187692 7.198932 33 H 3.166897 3.691613 4.096278 4.084714 3.606285 34 H 3.200382 3.617374 4.999686 5.880587 5.636046 35 H 2.762822 4.037546 4.989288 5.046449 4.094397 36 H 7.308972 8.318691 9.600868 10.029825 9.215944 37 H 8.331266 9.142036 10.507925 11.150876 10.504466 38 H 10.045630 10.629548 12.012691 12.838472 12.368668 39 H 8.148552 8.190941 9.476237 10.606171 10.581256 40 H 5.904593 6.138639 7.477510 8.484023 8.322438 41 H 2.145801 1.081262 2.143824 3.400149 3.865461 42 H 3.905925 3.401597 2.144127 1.083107 2.163051 43 H 3.407312 3.867041 3.375375 2.163398 1.083319 44 H 2.740349 3.988576 4.921036 4.976224 4.040806 45 H 3.461034 4.488507 5.708018 6.129331 5.423658 46 H 3.319644 3.649030 4.727652 5.433314 5.217111 47 H 4.007781 4.724220 5.633702 5.956798 5.404718 48 H 2.671919 3.194789 3.927245 4.236268 3.849967 31 32 33 34 35 31 C 0.000000 32 H 6.465119 0.000000 33 H 3.108790 4.161476 0.000000 34 H 4.434501 5.026281 4.983588 0.000000 35 H 2.828094 7.126630 4.779188 3.483160 0.000000 36 H 7.861172 8.797920 8.573748 5.229413 5.211590 37 H 9.129064 8.396056 9.261353 5.631992 6.806439 38 H 11.022562 9.126386 10.880972 7.017259 8.931451 39 H 9.437241 7.385075 9.495088 5.012500 8.081787 40 H 7.130510 6.482003 7.592275 2.756294 5.633042 41 H 3.363429 5.278254 4.255448 3.182958 4.521417 42 H 3.383812 7.965805 4.849050 6.933384 6.052598 43 H 2.132515 7.984611 4.102587 6.554027 4.562906 44 H 2.800496 5.158930 2.676938 3.644992 2.560700 45 H 4.099157 4.603040 3.783542 2.559577 3.028962 46 H 4.242078 7.415943 6.260384 2.653041 3.060133 47 H 4.428582 8.596678 6.840287 3.880940 2.513986 48 H 3.069185 7.887728 5.750850 3.754113 2.473934 36 37 38 39 40 36 H 0.000000 37 H 2.317032 0.000000 38 H 4.708563 2.455894 0.000000 39 H 6.282735 4.951771 4.298336 0.000000 40 H 4.744424 4.292371 4.950987 2.470144 0.000000 41 H 8.221100 8.814555 10.098916 7.350806 5.456070 42 H 11.091087 12.233126 13.909616 11.582260 9.502335 43 H 9.723619 11.145117 13.113337 11.540813 9.239042 44 H 6.055902 7.086926 9.032337 8.286667 6.107822 45 H 4.864871 5.513113 7.318652 6.655995 4.598957 46 H 5.798761 6.885317 8.468867 6.399589 4.061878 47 H 5.351670 6.963091 8.869791 7.555728 5.164688 48 H 6.691888 8.110816 9.929591 8.105632 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479376 5.975350 4.514464 0.000000 45 H 4.571335 7.187101 6.069805 1.770079 0.000000 46 H 3.490878 6.386983 6.050438 4.763250 4.411883 47 H 4.893546 6.869852 5.982856 4.908555 4.829292 48 H 3.558068 5.131284 4.544471 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773174 0.000000 48 H 1.772522 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298772 0.0724515 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4464341992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000035 -0.000041 0.000040 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3136 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2954 903. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 0.000000493 0.000000119 2 9 -0.000000739 0.000001415 0.000001077 3 9 -0.000001825 0.000000790 0.000001021 4 8 -0.000000999 0.000001727 -0.000001518 5 7 0.000001636 -0.000002783 0.000003158 6 7 0.000001170 -0.000005389 -0.000005206 7 7 0.000003041 -0.000005026 -0.000003185 8 7 0.000001550 -0.000000930 0.000000711 9 7 0.000000377 -0.000002873 -0.000000153 10 6 -0.000001815 0.000006654 0.000005172 11 6 0.000000689 0.000003259 0.000000970 12 6 0.000000565 0.000004768 0.000001449 13 6 0.000001894 -0.000003473 0.000001348 14 6 -0.000000254 0.000001578 -0.000000822 15 6 -0.000000983 -0.000000242 -0.000000833 16 6 -0.000003004 0.000001219 0.000000178 17 6 0.000000895 -0.000000401 0.000000889 18 6 -0.000001107 0.000000526 -0.000000217 19 6 -0.000001731 -0.000000600 -0.000002559 20 6 -0.000000289 -0.000000591 -0.000000915 21 6 -0.000000020 -0.000000560 0.000000762 22 6 -0.000001321 -0.000000724 0.000000166 23 6 0.000000724 -0.000002024 -0.000000867 24 6 0.000000133 -0.000001529 -0.000000819 25 6 -0.000000942 -0.000000590 -0.000000730 26 6 0.000000918 0.000000854 -0.000000201 27 6 -0.000001559 0.000000610 0.000001028 28 6 0.000002080 0.000000319 -0.000002978 29 6 -0.000000455 0.000000640 0.000001788 30 6 -0.000000767 0.000001389 0.000000984 31 6 0.000001270 0.000000719 -0.000001407 32 1 0.000000898 -0.000001833 0.000000227 33 1 0.000000930 -0.000000289 0.000000692 34 1 -0.000000351 -0.000000001 0.000000247 35 1 0.000000422 0.000000547 0.000000600 36 1 -0.000000301 0.000000244 -0.000000033 37 1 0.000000181 -0.000000474 -0.000000349 38 1 -0.000000039 -0.000001237 -0.000000666 39 1 -0.000000714 -0.000001304 -0.000001033 40 1 -0.000000439 -0.000000709 -0.000000565 41 1 -0.000000196 -0.000000164 0.000000238 42 1 0.000000168 0.000001101 0.000000135 43 1 0.000000470 0.000001424 0.000000736 44 1 0.000000883 -0.000000045 0.000001439 45 1 0.000000373 -0.000000118 -0.000000086 46 1 -0.000000703 0.000000798 -0.000000076 47 1 -0.000000587 0.000001491 0.000000005 48 1 -0.000000737 0.000001347 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006654 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003953 RMS 0.000000654 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= -2.29D-10 DEPred=-6.62D-10 R= 3.46D-01 Trust test= 3.46D-01 RLast= 3.88D-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 --- 0.00188 0.00277 0.00323 0.00355 0.00822 Eigenvalues --- 0.00963 0.01120 0.01303 0.01568 0.01640 Eigenvalues --- 0.01813 0.01884 0.02050 0.02117 0.02125 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 0.02317 0.02349 Eigenvalues --- 0.02426 0.02506 0.02532 0.03148 0.04372 Eigenvalues --- 0.04598 0.04907 0.05088 0.05405 0.05529 Eigenvalues --- 0.05608 0.05957 0.06055 0.06751 0.06900 Eigenvalues --- 0.07205 0.08383 0.08591 0.09561 0.12670 Eigenvalues --- 0.15250 0.15697 0.15958 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16036 0.16103 0.16183 0.16919 0.17299 Eigenvalues --- 0.18672 0.19335 0.20607 0.22021 0.22234 Eigenvalues --- 0.22321 0.23001 0.23250 0.23406 0.23662 Eigenvalues --- 0.23924 0.24135 0.24591 0.24883 0.24990 Eigenvalues --- 0.24998 0.25121 0.25411 0.25826 0.25849 Eigenvalues --- 0.27667 0.29077 0.29515 0.30033 0.30279 Eigenvalues --- 0.30878 0.32848 0.33997 0.34557 0.34681 Eigenvalues --- 0.34703 0.34896 0.35029 0.35071 0.35464 Eigenvalues --- 0.35534 0.35560 0.35573 0.35592 0.35632 Eigenvalues --- 0.35752 0.35911 0.36023 0.36141 0.36328 Eigenvalues --- 0.38235 0.40243 0.40541 0.42256 0.42808 Eigenvalues --- 0.43339 0.43762 0.46046 0.46255 0.46945 Eigenvalues --- 0.47052 0.47177 0.47254 0.47383 0.48068 Eigenvalues --- 0.48418 0.48599 0.49568 0.51532 0.52508 Eigenvalues --- 0.52655 0.53607 0.54025 0.56103 0.60490 Eigenvalues --- 0.65426 0.66545 1.30845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.43029418D-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: 0.96284 0.03716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65949 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55589 -0.00000 -0.00000 -0.00000 -0.00000 2.55589 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73872 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48979 0.00000 -0.00000 0.00000 0.00000 2.48979 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45798 0.00000 0.00000 0.00000 0.00000 2.45798 R14 2.61098 0.00000 -0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 -0.00000 0.00000 0.00000 2.93229 R19 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 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 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70976 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61466 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 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 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 -0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 -0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12465 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15219 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20820 A15 1.96774 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89640 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93267 0.00000 -0.00000 0.00001 0.00001 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89024 -0.00000 -0.00000 0.00000 0.00000 1.89024 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.364287D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978176 7.926531 6.674015 2 9 0 -1.988323 10.819597 2.821625 3 9 0 2.368709 9.374729 -0.053915 4 8 0 1.084371 8.418131 4.471014 5 7 0 1.125669 11.198118 5.088912 6 7 0 2.144332 10.918991 5.933731 7 7 0 2.700467 12.625143 4.565893 8 7 0 -0.492537 7.381463 6.490040 9 7 0 3.769624 4.254507 11.989565 10 6 0 3.060411 11.797998 5.581501 11 6 0 1.478377 12.214621 4.284351 12 6 0 -0.101736 10.427993 5.116293 13 6 0 -0.055000 9.191343 4.180191 14 6 0 -1.351347 8.339593 4.374192 15 6 0 -1.369533 7.118382 3.444134 16 6 0 -1.478628 7.879738 5.803605 17 6 0 -2.193941 7.228525 8.034336 18 6 0 -0.874661 7.012521 7.765531 19 6 0 2.985498 4.722215 11.278210 20 6 0 0.120904 6.429459 8.682181 21 6 0 -0.114472 6.371059 10.060135 22 6 0 0.818270 5.809731 10.914033 23 6 0 2.013874 5.301477 10.396970 24 6 0 2.264294 5.361356 9.023443 25 6 0 1.322283 5.921862 8.177761 26 6 0 0.070380 9.649147 2.730457 27 6 0 1.179551 9.294254 1.966898 28 6 0 1.284306 9.733447 0.659020 29 6 0 0.321854 10.524077 0.058194 30 6 0 -0.789950 10.885347 0.808461 31 6 0 -0.892049 10.445683 2.114857 32 1 0 4.019530 11.849519 6.077640 33 1 0 0.822085 12.620307 3.528107 34 1 0 0.911359 7.972165 5.323319 35 1 0 -2.207650 8.975373 4.141049 36 1 0 -2.744211 7.002715 8.934946 37 1 0 -1.027509 6.781836 10.475335 38 1 0 0.628965 5.770584 11.980288 39 1 0 3.191458 4.967044 8.624151 40 1 0 1.510923 5.962869 7.112285 41 1 0 1.954277 8.676522 2.399721 42 1 0 0.442378 10.846391 -0.968796 43 1 0 -1.578167 11.502447 0.394360 44 1 0 -0.929927 11.080872 4.842113 45 1 0 -0.239450 10.104774 6.147351 46 1 0 -0.487728 6.499154 3.617016 47 1 0 -2.260802 6.514964 3.627528 48 1 0 -1.377708 7.428436 2.397915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918389 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647491 4.234261 4.799956 0.000000 5 N 5.482461 3.870507 5.596300 2.848127 0.000000 6 N 5.978539 5.174353 6.187648 3.085021 1.352518 7 N 7.666037 5.318573 5.658434 4.507739 2.188592 8 N 2.551342 5.245513 7.415064 2.763655 4.375912 9 N 9.341929 12.661180 13.161483 9.004164 10.140179 10 C 7.255782 5.836429 6.173216 4.069571 2.084640 11 C 6.630164 4.012938 5.261010 3.821441 1.343502 12 C 4.117975 2.996343 5.826107 2.421318 1.449264 13 C 4.045228 2.869608 4.882176 1.407338 2.499380 14 C 2.847171 2.994432 5.875240 2.438906 3.849364 15 C 3.697697 3.803868 5.594810 2.960655 5.057230 16 C 1.734488 4.218384 7.165720 2.938474 4.278411 17 C 1.718344 6.333279 9.531199 4.985956 5.954242 18 C 2.540000 6.338476 8.788812 4.082572 5.355822 19 C 8.187286 11.551225 12.265536 7.975713 9.148972 20 C 3.984752 7.620254 9.489289 4.755735 6.054853 21 C 4.699585 8.700393 10.838922 6.071739 7.039283 22 C 6.072199 9.922842 11.636536 6.956081 7.941111 23 C 6.758096 10.190833 11.222223 6.759768 7.983405 24 C 6.291536 9.291916 9.925548 5.608984 7.130553 25 C 4.977339 7.977225 8.987646 4.475258 6.117068 26 C 5.273780 2.369920 3.620821 2.360745 3.012517 27 C 6.427621 3.618378 2.346116 2.654665 3.657127 28 C 7.590380 4.070219 1.346434 4.037490 4.668444 29 C 7.836232 3.613973 2.350146 4.948678 5.138928 30 C 6.924424 2.343768 3.605937 4.797345 4.699966 31 C 5.611058 1.356889 4.059933 3.683568 3.671832 32 H 8.044464 6.910621 6.815113 4.792789 3.126713 33 H 6.809571 3.411755 5.075107 4.314643 2.133283 34 H 4.117638 4.772264 5.745059 0.977366 3.241550 35 H 2.847753 2.278189 6.220954 3.355115 4.117045 36 H 2.453566 7.246561 10.609808 6.048813 6.882540 37 H 4.423287 8.706662 11.363208 6.571863 7.290629 38 H 6.768760 10.780716 12.682216 7.975343 8.786120 39 H 7.115194 9.734055 9.767980 5.796410 7.455983 40 H 4.919355 7.364936 7.983170 3.631332 5.625858 41 H 6.569716 4.507202 2.584488 2.261362 3.778464 42 H 8.867826 4.502923 2.591051 5.991672 6.106261 43 H 7.360793 2.554628 4.506214 5.763785 5.426064 44 H 4.183427 2.295831 6.145161 3.359359 2.073676 45 H 3.538748 3.824916 6.766916 2.721649 2.044320 46 H 4.193444 4.642269 5.468446 2.623601 5.181679 47 H 3.433399 4.387891 6.569905 3.940012 5.961188 48 H 4.592889 3.471649 4.882127 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447096 6.433800 0.000000 9 N 9.150412 11.239286 7.628149 0.000000 10 C 1.317543 1.358377 5.740615 9.923231 0.000000 11 C 2.200592 1.319582 5.666478 11.312981 2.087823 12 C 2.440104 3.603158 3.364706 10.017046 3.477428 13 C 3.301020 4.419541 2.966902 9.999321 4.296988 14 C 4.615759 5.900837 2.476364 10.045207 5.734262 15 C 5.743689 6.938851 3.180546 10.374830 6.789075 16 C 4.730733 6.443262 1.300709 8.885525 6.000414 17 C 6.070642 8.069003 2.302828 7.749370 7.382729 18 C 5.265959 7.383816 1.381671 6.857003 6.569290 19 C 8.226242 10.372691 6.488059 1.157424 9.084317 20 C 5.639516 7.873022 2.467409 5.383527 6.861205 21 C 6.543172 8.787727 3.729535 4.825836 7.719438 22 C 7.257161 9.502178 4.874451 3.505137 8.326010 23 C 7.175931 9.386636 5.086506 2.591364 8.154064 24 C 6.359876 8.533616 4.254302 3.505569 7.342419 25 C 5.539200 7.738149 2.876180 4.826945 6.655120 26 C 4.021784 4.375241 4.426480 11.336562 4.656855 27 C 4.393897 4.490298 5.187818 11.513530 4.782439 28 C 5.474279 5.062714 6.533742 12.828750 5.625632 29 C 6.164359 5.512860 7.204713 13.912305 6.295196 30 C 5.905889 5.415550 6.681765 13.775878 6.200009 31 C 4.901778 4.864544 5.356424 12.552757 5.428472 32 H 2.098323 2.151023 6.363360 9.627955 1.081073 33 H 3.229526 2.146006 6.160094 12.258501 3.146859 34 H 3.252170 5.042301 1.918617 8.150429 4.395688 35 H 5.092260 6.131144 3.316612 10.936800 6.147730 36 H 6.945673 8.963528 3.345303 7.701519 8.242207 37 H 6.913957 9.108433 4.065505 5.629633 8.113112 38 H 8.084757 10.307733 5.830568 3.487451 9.120643 39 H 6.615173 8.680841 4.894454 3.488265 7.479092 40 H 5.133550 7.230838 2.532479 5.639867 6.228397 41 H 4.189751 4.565162 4.939108 10.715167 4.592479 42 H 7.109627 6.236642 8.277320 14.914510 7.118008 43 H 6.699407 6.080201 7.437635 14.682652 6.964926 44 H 3.266329 3.954848 4.073401 10.943998 4.121136 45 H 2.528043 4.182868 2.756430 9.188567 3.751837 46 H 5.641797 6.970846 3.005455 9.657280 6.672799 47 H 6.642231 7.926474 3.474414 10.554590 7.748791 48 H 6.090216 6.952510 4.187030 11.338810 6.994654 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391505 1.551701 0.000000 14 C 4.799088 2.544338 1.563211 0.000000 15 C 5.898152 3.918794 2.562604 1.535153 0.000000 16 C 5.462895 2.976883 2.526361 1.506947 2.481666 17 C 7.239437 4.809250 4.825159 3.916770 4.664947 18 C 6.687095 4.391050 4.274784 3.672810 4.350928 19 C 10.359615 8.947409 8.921861 8.919592 9.277966 20 C 7.392681 5.362219 5.284587 4.937095 5.489367 21 C 8.369233 6.395346 6.521602 6.142877 6.775333 22 C 9.241809 7.469172 7.585680 7.340093 7.892936 23 C 9.243506 7.657840 7.619687 7.538482 7.942953 24 C 8.369223 6.821636 6.595833 6.599871 6.886256 25 C 7.401474 5.630775 5.344809 5.240311 5.575370 26 C 3.313412 2.515639 1.525461 2.537342 2.997908 27 C 3.740111 3.584097 2.536409 3.621033 3.662577 28 C 4.397376 4.719194 3.806082 4.763611 4.651697 29 C 4.696370 5.076715 4.348454 5.118536 5.091575 30 C 4.358220 4.386368 3.844263 4.417065 4.633866 31 C 3.668073 3.103792 2.557269 3.122685 3.614679 32 H 3.131556 4.464276 5.221878 6.638346 7.639438 33 H 1.080373 2.860423 3.598928 4.874851 5.922957 34 H 4.404474 2.664641 1.930541 2.481065 3.076159 35 H 4.909181 2.737897 2.163811 1.091708 2.153264 36 H 8.162245 5.770382 5.884696 4.952554 5.661460 37 H 8.609466 6.547583 6.810312 6.305191 7.047555 38 H 10.073458 8.327052 8.544643 8.268866 8.869976 39 H 8.619506 7.278197 6.937793 7.076250 7.229348 40 H 6.861680 5.149949 4.633824 4.619367 4.804952 41 H 4.036887 3.830745 2.733552 3.865127 3.816584 42 H 5.526382 6.123678 5.431264 6.168387 6.054340 43 H 4.998168 5.062702 4.689750 5.088630 5.344593 44 H 2.719634 1.089645 2.184939 2.812677 4.224798 45 H 3.297446 1.089273 2.176717 2.737932 4.183659 46 H 6.080910 4.222866 2.784295 2.169417 1.091289 47 H 6.848281 4.710603 3.511979 2.171149 1.091836 48 H 5.884167 4.244411 2.834414 2.176367 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363604 0.000000 19 C 7.737549 6.605369 5.699583 0.000000 20 C 3.598334 2.533125 1.473553 4.226103 0.000000 21 C 4.717529 3.027095 2.500913 3.716478 1.399132 22 C 5.973035 4.402164 3.771708 2.451978 2.418997 23 C 6.320126 5.196274 4.265650 1.433940 2.792164 24 C 5.542479 4.933611 3.763207 2.452063 2.418972 25 C 4.161129 3.753901 2.487174 3.717287 1.398358 26 C 3.869687 6.254414 5.761673 10.287694 6.766976 27 C 4.877201 7.243030 6.561268 10.529269 7.377181 28 C 6.126728 8.530423 7.909935 11.864809 8.754481 29 C 6.576018 8.989367 8.553696 12.909120 9.548792 30 C 5.870215 8.219294 7.962837 12.722179 9.092857 31 C 4.531557 6.861869 6.611885 11.478697 7.764398 32 H 6.787047 7.986831 7.085100 8.883334 7.166588 33 H 5.739701 7.646817 7.230627 11.274941 8.085959 34 H 2.439520 4.188735 3.174143 7.094008 3.779777 35 H 2.120373 4.267241 4.332034 9.797817 5.703133 36 H 3.489436 1.079299 2.205186 6.597055 2.932814 37 H 4.820162 2.742002 2.723898 4.581580 2.158339 38 H 6.858709 5.066057 4.644079 2.673058 3.401434 39 H 6.184575 5.870665 4.631903 2.673273 3.401518 40 H 3.784764 4.022199 2.686914 4.590047 2.148123 41 H 4.899605 7.145159 6.289969 9.773819 6.919527 42 H 7.639156 10.054626 9.629207 13.927030 10.618568 43 H 6.511057 8.775808 8.659591 13.610907 9.864584 44 H 3.387152 5.160290 5.010080 9.858317 6.122582 45 H 2.569923 3.956457 3.547397 8.105427 4.479191 46 H 2.769308 4.791227 4.198028 8.597366 5.102076 47 H 2.685091 4.464705 4.392268 9.448310 5.588323 48 H 3.436944 5.698722 5.407157 10.257721 6.537261 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784378 2.422057 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031452 9.070357 9.025232 7.924650 6.718113 27 C 8.701727 9.608520 9.365066 8.151023 7.068820 28 C 10.081825 10.989906 10.723912 9.488895 8.429774 29 C 10.838670 11.845705 11.705928 10.526274 9.386619 30 C 10.316421 11.422383 11.444672 10.359962 9.132595 31 C 8.962959 10.091716 10.173526 9.140101 7.882070 32 H 7.934972 8.373638 8.096674 7.338588 6.842717 33 H 9.088324 10.046684 10.107764 9.217974 8.169372 34 H 5.104243 5.995070 5.838667 4.726274 3.538423 35 H 6.797016 8.065407 8.393767 7.543022 6.170851 36 H 2.929260 4.246324 5.260332 5.271339 4.275272 37 H 1.083866 2.131746 3.383432 3.868039 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868137 3.403778 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140540 1.082823 41 H 8.262980 9.055524 8.680465 7.413510 6.432209 42 H 11.915368 12.911656 12.743480 11.543389 10.425197 43 H 11.040868 12.198912 12.304754 11.266702 10.006841 44 H 7.076373 8.228568 8.539543 7.771707 6.543270 45 H 5.409818 6.502878 6.797675 6.086103 4.904929 46 H 6.455192 7.444957 7.325313 6.172330 4.940627 47 H 6.782763 7.941738 8.097577 7.136050 5.821932 48 H 7.837310 8.942415 8.944923 7.838024 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402410 1.383622 0.000000 29 C 2.823071 2.427192 1.382897 0.000000 30 C 2.441808 2.784329 2.377339 1.389073 0.000000 31 C 1.392732 2.374702 2.713533 2.389470 1.382172 32 H 5.625039 5.611868 6.428114 7.187721 7.198956 33 H 3.166875 3.691583 4.096251 4.084692 3.606274 34 H 3.200383 3.617376 4.999689 5.880588 5.636047 35 H 2.762818 4.037542 4.989284 5.046442 4.094388 36 H 7.308981 8.318699 9.600875 10.029829 9.215949 37 H 8.331265 9.142038 10.507928 11.150874 10.504461 38 H 10.045628 10.629552 12.012696 12.838471 12.368663 39 H 8.148549 8.190942 9.476241 10.606171 10.581254 40 H 5.904593 6.138642 7.477515 8.484026 8.322439 41 H 2.145799 1.081262 2.143826 3.400149 3.865462 42 H 3.905925 3.401596 2.144125 1.083107 2.163051 43 H 3.407312 3.867041 3.375376 2.163399 1.083319 44 H 2.740354 3.988578 4.921041 4.976229 4.040813 45 H 3.461034 4.488507 5.708020 6.129332 5.423660 46 H 3.319628 3.649013 4.727632 5.433291 5.217088 47 H 4.007773 4.724211 5.633690 5.956781 5.404701 48 H 2.671909 3.194781 3.927232 4.236248 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465138 0.000000 33 H 3.108781 4.161476 0.000000 34 H 4.434501 5.026291 4.983571 0.000000 35 H 2.828086 7.126632 4.779177 3.483161 0.000000 36 H 7.861180 8.797949 8.573780 5.229424 5.211595 37 H 9.129059 8.396056 9.261356 5.631995 6.806433 38 H 11.022557 9.126371 10.880963 7.017260 8.931446 39 H 9.437236 7.385045 9.495053 5.012494 8.081787 40 H 7.130510 6.481994 7.592252 2.756291 5.633046 41 H 3.363428 5.278283 4.255415 3.182959 4.521413 42 H 3.383811 7.965836 4.849030 6.933386 6.052592 43 H 2.132515 7.984632 4.102584 6.554027 4.562897 44 H 2.800504 5.158921 2.676941 3.644990 2.560702 45 H 4.099160 4.603033 3.783544 2.559572 3.028961 46 H 4.242058 7.415960 6.260354 2.653051 3.060131 47 H 4.428567 8.596691 6.840269 3.880947 2.513989 48 H 3.069164 7.887746 5.750821 3.754126 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317035 0.000000 38 H 4.708564 2.455895 0.000000 39 H 6.282732 4.951771 4.298337 0.000000 40 H 4.744422 4.292372 4.950988 2.470143 0.000000 41 H 8.221106 8.814558 10.098921 7.350808 5.456073 42 H 11.091091 12.233124 13.909616 11.582262 9.502338 43 H 9.723623 11.145109 13.113330 11.540809 9.239043 44 H 6.055929 7.086920 9.032322 8.286647 6.107812 45 H 4.864903 5.513112 7.318641 6.655970 4.598943 46 H 5.798764 6.885333 8.468892 6.399623 4.061909 47 H 5.351661 6.963096 8.869806 7.555756 5.164712 48 H 6.691886 8.110823 9.929606 8.105662 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524125 0.000000 44 H 4.479376 5.975354 4.514471 0.000000 45 H 4.571332 7.187102 6.069807 1.770077 0.000000 46 H 3.490864 6.386959 6.050415 4.763249 4.411885 47 H 4.893540 6.869835 5.982838 4.908559 4.829296 48 H 3.558068 5.131264 4.544445 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773175 0.000000 48 H 1.772523 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298769 0.0724516 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4459529290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000017 -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000000810 -0.000000129 2 9 -0.000000303 0.000001372 0.000000696 3 9 -0.000001161 0.000000572 0.000000508 4 8 -0.000000755 0.000000912 -0.000001010 5 7 0.000001830 -0.000001984 0.000000963 6 7 -0.000000432 -0.000000231 -0.000000440 7 7 0.000000881 -0.000000404 0.000001189 8 7 0.000000776 -0.000000424 0.000000407 9 7 -0.000000035 -0.000002520 -0.000000668 10 6 0.000001644 -0.000000442 -0.000000176 11 6 0.000001286 0.000000916 -0.000000088 12 6 0.000000218 0.000001985 0.000000966 13 6 0.000000766 -0.000001434 0.000000495 14 6 -0.000000752 0.000000434 -0.000000283 15 6 -0.000000535 0.000000166 -0.000000524 16 6 -0.000001305 0.000001659 0.000000208 17 6 0.000000418 0.000000046 0.000000237 18 6 -0.000000397 0.000000192 -0.000000431 19 6 -0.000001082 -0.000001223 -0.000001748 20 6 -0.000000084 -0.000000619 -0.000000543 21 6 0.000000032 -0.000000623 0.000000258 22 6 -0.000000530 -0.000000973 -0.000000216 23 6 0.000000012 -0.000001580 -0.000000938 24 6 0.000000008 -0.000001501 -0.000000566 25 6 -0.000000828 -0.000000713 -0.000000605 26 6 0.000000422 0.000000498 0.000000225 27 6 -0.000001105 0.000000696 0.000000699 28 6 0.000001163 0.000000434 -0.000001270 29 6 -0.000000338 0.000000708 0.000001080 30 6 -0.000000420 0.000001376 0.000000687 31 6 0.000001023 0.000000795 -0.000000096 32 1 0.000000965 -0.000001409 0.000000198 33 1 0.000000816 -0.000000176 0.000000692 34 1 -0.000000240 -0.000000066 0.000000132 35 1 0.000000155 0.000000612 0.000000725 36 1 -0.000000176 0.000000254 -0.000000018 37 1 0.000000079 -0.000000465 -0.000000270 38 1 -0.000000029 -0.000001256 -0.000000634 39 1 -0.000000743 -0.000001345 -0.000000999 40 1 -0.000000536 -0.000000645 -0.000000591 41 1 -0.000000158 -0.000000140 -0.000000038 42 1 -0.000000000 0.000001117 0.000000242 43 1 0.000000418 0.000001440 0.000000647 44 1 0.000000893 0.000000238 0.000000977 45 1 0.000000494 -0.000000029 0.000000169 46 1 -0.000000916 0.000000606 -0.000000257 47 1 -0.000000775 0.000001212 -0.000000066 48 1 -0.000000766 0.000001151 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000000820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001234 RMS 0.000000263 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= -4.22D-10 DEPred=-4.36D-10 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.25D-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 --- 0.00200 0.00292 0.00354 0.00380 0.00825 Eigenvalues --- 0.00963 0.01104 0.01316 0.01486 0.01636 Eigenvalues --- 0.01814 0.01888 0.02055 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 --- 0.02459 0.02503 0.02534 0.03164 0.04366 Eigenvalues --- 0.04597 0.04922 0.05153 0.05396 0.05542 Eigenvalues --- 0.05612 0.05972 0.06570 0.06745 0.06928 Eigenvalues --- 0.07381 0.08339 0.08573 0.09564 0.12597 Eigenvalues --- 0.15385 0.15653 0.15965 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16041 0.16056 0.16208 0.16934 0.17293 Eigenvalues --- 0.18711 0.19342 0.20854 0.21981 0.22065 Eigenvalues --- 0.22293 0.22986 0.23198 0.23389 0.23667 Eigenvalues --- 0.23887 0.24119 0.24559 0.24838 0.24990 Eigenvalues --- 0.25000 0.25151 0.25528 0.25839 0.26001 Eigenvalues --- 0.27414 0.29065 0.29656 0.29947 0.30190 Eigenvalues --- 0.31296 0.32865 0.33973 0.34555 0.34702 Eigenvalues --- 0.34723 0.34826 0.34952 0.35071 0.35472 Eigenvalues --- 0.35532 0.35569 0.35577 0.35598 0.35641 Eigenvalues --- 0.35765 0.35929 0.36045 0.36176 0.36357 Eigenvalues --- 0.38101 0.40418 0.40680 0.42265 0.42782 Eigenvalues --- 0.43291 0.43632 0.46009 0.46117 0.46792 Eigenvalues --- 0.46995 0.47191 0.47257 0.47450 0.47655 Eigenvalues --- 0.48221 0.48586 0.49762 0.51167 0.52495 Eigenvalues --- 0.52724 0.53267 0.54020 0.55877 0.60135 Eigenvalues --- 0.65021 0.66632 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.90049759D-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= 2.00488421D-03 Quartic linear search produced a step of 0.01659. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55589 -0.00000 -0.00000 -0.00000 -0.00000 2.55589 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48979 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45798 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93229 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 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1.86250 -0.00000 -0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20820 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 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0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01500 0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.564538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978172 7.926545 6.674024 2 9 0 -1.988328 10.819589 2.821610 3 9 0 2.368725 9.374727 -0.053901 4 8 0 1.084373 8.418136 4.471015 5 7 0 1.125669 11.198125 5.088901 6 7 0 2.144346 10.919000 5.933700 7 7 0 2.700434 12.625189 4.565890 8 7 0 -0.492536 7.381466 6.490043 9 7 0 3.769610 4.254468 11.989557 10 6 0 3.060406 11.798030 5.581476 11 6 0 1.478349 12.214650 4.284354 12 6 0 -0.101733 10.427996 5.116295 13 6 0 -0.054999 9.191343 4.180193 14 6 0 -1.351346 8.339592 4.374195 15 6 0 -1.369529 7.118376 3.444143 16 6 0 -1.478627 7.879745 5.803611 17 6 0 -2.193937 7.228539 8.034344 18 6 0 -0.874658 7.012527 7.765536 19 6 0 2.985488 4.722186 11.278204 20 6 0 0.120905 6.429457 8.682183 21 6 0 -0.114465 6.371067 10.060139 22 6 0 0.818273 5.809731 10.914035 23 6 0 2.013868 5.301458 10.396966 24 6 0 2.264283 5.361328 9.023438 25 6 0 1.322274 5.921843 8.177759 26 6 0 0.070382 9.649147 2.730458 27 6 0 1.179558 9.294255 1.966906 28 6 0 1.284319 9.733444 0.659027 29 6 0 0.321865 10.524067 0.058194 30 6 0 -0.789943 10.885336 0.808454 31 6 0 -0.892047 10.445677 2.114850 32 1 0 4.019530 11.849555 6.077605 33 1 0 0.822040 12.620337 3.528126 34 1 0 0.911364 7.972171 5.323323 35 1 0 -2.207650 8.975368 4.141050 36 1 0 -2.744207 7.002729 8.934954 37 1 0 -1.027495 6.781859 10.475342 38 1 0 0.628973 5.770589 11.980290 39 1 0 3.191439 4.967002 8.624143 40 1 0 1.510909 5.962843 7.112281 41 1 0 1.954283 8.676528 2.399736 42 1 0 0.442394 10.846378 -0.968797 43 1 0 -1.578161 11.502432 0.394345 44 1 0 -0.929929 11.080871 4.842125 45 1 0 -0.239436 10.104775 6.147354 46 1 0 -0.487722 6.499151 3.617027 47 1 0 -2.260796 6.514957 3.627540 48 1 0 -1.377706 7.428426 2.397923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918392 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647491 4.234265 4.799947 0.000000 5 N 5.482459 3.870513 5.596283 2.848127 0.000000 6 N 5.978550 5.174358 6.187608 3.085014 1.352516 7 N 7.666032 5.318571 5.658446 4.507766 2.188592 8 N 2.551342 5.245520 7.415060 2.763657 4.375920 9 N 9.341927 12.661197 13.161475 9.004172 10.140210 10 C 7.255789 5.836431 6.173192 4.069584 2.084640 11 C 6.630154 4.012937 5.261026 3.821463 1.343503 12 C 4.117970 2.996359 5.826102 2.421316 1.449263 13 C 4.045225 2.869615 4.882174 1.407336 2.499381 14 C 2.847171 2.994437 5.875242 2.438907 3.849366 15 C 3.697702 3.803871 5.594817 2.960655 5.057232 16 C 1.734487 4.218389 7.165720 2.938476 4.278413 17 C 1.718345 6.333286 9.531197 4.985957 5.954245 18 C 2.539999 6.338484 8.788806 4.082573 5.355830 19 C 8.187285 11.551240 12.265526 7.975720 9.148999 20 C 3.984752 7.620264 9.489282 4.755738 6.054868 21 C 4.699585 8.700403 10.838912 6.071739 7.039292 22 C 6.072198 9.922854 11.636525 6.956083 7.941125 23 C 6.758095 10.190847 11.222213 6.759773 7.983429 24 C 6.291535 9.291931 9.925541 5.608994 7.130584 25 C 4.977337 7.977238 8.987641 4.475268 6.117095 26 C 5.273779 2.369922 3.620821 2.360742 3.012510 27 C 6.427620 3.618378 2.346115 2.654657 3.657113 28 C 7.590382 4.070220 1.346433 4.037483 4.668431 29 C 7.836235 3.613972 2.350145 4.948672 5.138917 30 C 6.924428 2.343768 3.605937 4.797342 4.699961 31 C 5.611061 1.356890 4.059932 3.683567 3.671829 32 H 8.044474 6.910622 6.815079 4.792799 3.126712 33 H 6.809550 3.411748 5.075149 4.314667 2.133283 34 H 4.117640 4.772270 5.745050 0.977366 3.241552 35 H 2.847752 2.278195 6.220958 3.355115 4.117049 36 H 2.453565 7.246568 10.609805 6.048814 6.882544 37 H 4.423287 8.706668 11.363196 6.571858 7.290629 38 H 6.768759 10.780727 12.682204 7.975343 8.786131 39 H 7.115192 9.734071 9.767975 5.796423 7.456021 40 H 4.919354 7.364951 7.983168 3.631347 5.625892 41 H 6.569713 4.507202 2.584488 2.261351 3.778447 42 H 8.867830 4.502922 2.591051 5.991665 6.106250 43 H 7.360799 2.554628 4.506214 5.763784 5.426062 44 H 4.183410 2.295856 6.145170 3.359359 2.073676 45 H 3.538748 3.824938 6.766907 2.721641 2.044321 46 H 4.193450 4.642272 5.468450 2.623601 5.181680 47 H 3.433406 4.387894 6.569913 3.940012 5.961190 48 H 4.592892 3.471650 4.882138 3.367353 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447113 6.433821 0.000000 9 N 9.150458 11.239348 7.628149 0.000000 10 C 1.317543 1.358377 5.740638 9.923295 0.000000 11 C 2.200592 1.319582 5.666491 11.313025 2.087823 12 C 2.440104 3.603157 3.364708 10.017059 3.477428 13 C 3.301016 4.419556 2.966901 9.999327 4.296994 14 C 4.615763 5.900848 2.476363 10.045206 5.734272 15 C 5.743689 6.938870 3.180541 10.374817 6.789085 16 C 4.730743 6.443271 1.300710 8.885525 6.000426 17 C 6.070660 8.069007 2.302828 7.749367 7.382745 18 C 5.265979 7.383833 1.381671 6.857002 6.569313 19 C 8.226284 10.372746 6.488058 1.157424 9.084375 20 C 5.639545 7.873051 2.467409 5.383526 6.861240 21 C 6.543197 8.787745 3.729535 4.825835 7.719465 22 C 7.257192 9.502207 4.874451 3.505136 8.326047 23 C 7.175970 9.386685 5.086505 2.591363 8.154117 24 C 6.359921 8.533677 4.254303 3.505569 7.342482 25 C 5.539240 7.738202 2.876181 4.826945 6.655175 26 C 4.021768 4.375250 4.426481 11.336567 4.656849 27 C 4.393867 4.490312 5.187815 11.513529 4.782426 28 C 5.474246 5.062723 6.533740 12.828748 5.625612 29 C 6.164332 5.512861 7.204712 13.912306 6.295176 30 C 5.905873 5.415547 6.681767 13.775885 6.199995 31 C 4.901768 4.864544 5.356427 12.552767 5.428465 32 H 2.098322 2.151024 6.363385 9.628031 1.081073 33 H 3.229525 2.146007 6.160101 12.258538 3.146859 34 H 3.252170 5.042326 1.918620 8.150434 4.395705 35 H 5.092266 6.131148 3.316612 10.936801 6.147737 36 H 6.945693 8.963531 3.345303 7.701516 8.242224 37 H 6.913973 9.108434 4.065503 5.629632 8.113126 38 H 8.084784 10.307755 5.830568 3.487450 9.120675 39 H 6.615223 8.680917 4.894455 3.488266 7.479166 40 H 5.133595 7.230901 2.532481 5.639867 6.228460 41 H 4.189715 4.565183 4.939101 10.715162 4.592467 42 H 7.109598 6.236640 8.277319 14.914509 7.117985 43 H 6.699396 6.080193 7.437639 14.682662 6.964913 44 H 3.266329 3.954841 4.073395 10.944004 4.121133 45 H 2.528048 4.182864 2.756430 9.188573 3.751838 46 H 5.641793 6.970870 3.005449 9.657263 6.672810 47 H 6.642233 7.926490 3.474408 10.554570 7.748801 48 H 6.090212 6.952529 4.187025 11.338797 6.994661 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391518 1.551703 0.000000 14 C 4.799096 2.544342 1.563212 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462898 2.976881 2.526359 1.506947 2.481668 17 C 7.239435 4.809247 4.825156 3.916770 4.664947 18 C 6.687103 4.391049 4.274782 3.672809 4.350924 19 C 10.359654 8.947419 8.921866 8.919590 9.277953 20 C 7.392700 5.362223 5.284588 4.937094 5.489359 21 C 8.369242 6.395344 6.521600 6.142876 6.775327 22 C 9.241827 7.469174 7.585680 7.340092 7.892928 23 C 9.243540 7.657848 7.619691 7.538481 7.942941 24 C 8.369267 6.821651 6.595840 6.599870 6.886242 25 C 7.401512 5.630788 5.344815 5.240310 5.575358 26 C 3.313423 2.515641 1.525462 2.537344 2.997915 27 C 3.740127 3.584093 2.536407 3.621035 3.662584 28 C 4.397389 4.719194 3.806082 4.763615 4.651705 29 C 4.696377 5.076717 4.348454 5.118538 5.091581 30 C 4.358223 4.386376 3.844266 4.417069 4.633872 31 C 3.668077 3.103801 2.557272 3.122689 3.614685 32 H 3.131556 4.464275 5.221883 6.638355 7.639446 33 H 1.080373 2.860419 3.598943 4.874856 5.922973 34 H 4.404493 2.664639 1.930540 2.481067 3.076159 35 H 4.909183 2.737905 2.163812 1.091708 2.153264 36 H 8.162241 5.770379 5.884694 4.952554 5.661459 37 H 8.609460 6.547574 6.810306 6.305189 7.047552 38 H 10.073470 8.327052 8.544641 8.268865 8.869969 39 H 8.619562 7.278216 6.937803 7.076250 7.229332 40 H 6.861729 5.149968 4.633835 4.619367 4.804937 41 H 4.036906 3.830736 2.733547 3.865126 3.816589 42 H 5.526388 6.123681 5.431265 6.168390 6.054346 43 H 4.998167 5.062713 4.689754 5.088635 5.344599 44 H 2.719627 1.089644 2.184942 2.812678 4.224804 45 H 3.297443 1.089273 2.176717 2.737938 4.183663 46 H 6.080929 4.222868 2.784296 2.169417 1.091289 47 H 6.848293 4.710608 3.511981 2.171149 1.091836 48 H 5.884184 4.244418 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605367 5.699581 0.000000 20 C 3.598334 2.533124 1.473553 4.226102 0.000000 21 C 4.717529 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451978 2.418997 23 C 6.320126 5.196272 4.265650 1.433939 2.792163 24 C 5.542480 4.933609 3.763207 2.452062 2.418972 25 C 4.161130 3.753899 2.487174 3.717286 1.398358 26 C 3.869687 6.254413 5.761672 10.287698 6.766977 27 C 4.877201 7.243027 6.561264 10.529267 7.377177 28 C 6.126730 8.530423 7.909933 11.864805 8.754478 29 C 6.576019 8.989368 8.553695 12.909118 9.548790 30 C 5.870218 8.219298 7.962840 12.722184 9.092860 31 C 4.531560 6.861873 6.611888 11.478705 7.764402 32 H 6.787061 7.986851 7.085127 8.883404 7.166629 33 H 5.739696 7.646804 7.230627 11.274973 8.085969 34 H 2.439523 4.188737 3.174145 7.094012 3.779779 35 H 2.120371 4.267240 4.332033 9.797817 5.703132 36 H 3.489435 1.079299 2.205187 6.597052 2.932814 37 H 4.820160 2.742003 2.723897 4.581579 2.158339 38 H 6.858708 5.066057 4.644079 2.673058 3.401434 39 H 6.184577 5.870663 4.631903 2.673273 3.401518 40 H 3.784766 4.022197 2.686914 4.590046 2.148123 41 H 4.899602 7.145152 6.289961 9.773811 6.919518 42 H 7.639158 10.054628 9.629206 13.927027 10.618566 43 H 6.511061 8.775814 8.659596 13.610915 9.864590 44 H 3.387142 5.160275 5.010070 9.858320 6.122576 45 H 2.569924 3.956455 3.547395 8.105432 4.479192 46 H 2.769310 4.791227 4.198023 8.597349 5.102066 47 H 2.685093 4.464705 4.392262 9.448290 5.588311 48 H 3.436945 5.698722 5.407153 10.257709 6.537254 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031450 9.070357 9.025235 7.924657 6.718118 27 C 8.701721 9.608514 9.365063 8.151023 7.068820 28 C 10.081820 10.989900 10.723908 9.488894 8.429773 29 C 10.838667 11.845703 11.705927 10.526275 9.386619 30 C 10.316423 11.422386 11.444676 10.359968 9.132600 31 C 8.962962 10.091721 10.173533 9.140110 7.882078 32 H 7.935007 8.373684 8.096736 7.338659 6.842778 33 H 9.088323 10.046692 10.107790 9.218012 8.169403 34 H 5.104242 5.995071 5.838671 4.726283 3.538432 35 H 6.797016 8.065407 8.393767 7.543022 6.170851 36 H 2.929263 4.246324 5.260331 5.271337 4.275270 37 H 1.083866 2.131746 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082823 41 H 8.262968 9.055513 8.680457 7.413506 6.432205 42 H 11.915365 12.911653 12.743478 11.543388 10.425196 43 H 11.040873 12.198918 12.304762 11.266711 10.006849 44 H 7.076362 8.228561 8.539544 7.771714 6.543275 45 H 5.409813 6.502876 6.797679 6.086112 4.904937 46 H 6.455185 7.444947 7.325298 6.172313 4.940612 47 H 6.782756 7.941726 8.097559 7.136029 5.821913 48 H 7.837305 8.942408 8.944912 7.838012 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625030 5.611849 6.428087 7.187695 7.198938 33 H 3.166897 3.691619 4.096289 4.084721 3.606291 34 H 3.200382 3.617370 4.999683 5.880584 5.636046 35 H 2.762821 4.037545 4.989290 5.046447 4.094395 36 H 7.308981 8.318696 9.600875 10.029830 9.215953 37 H 8.331260 9.142029 10.507920 11.150869 10.504460 38 H 10.045627 10.629545 12.012689 12.838468 12.368666 39 H 8.148558 8.190945 9.476241 10.606173 10.581261 40 H 5.904602 6.138647 7.477517 8.484029 8.322446 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163399 1.083319 44 H 2.740364 3.988585 4.921053 4.976245 4.040833 45 H 3.461034 4.488499 5.708016 6.129334 5.423669 46 H 3.319632 3.649018 4.727637 5.433294 5.217092 47 H 4.007779 4.724218 5.633699 5.956789 5.404708 48 H 2.671917 3.194791 3.927244 4.236257 3.849949 31 32 33 34 35 31 C 0.000000 32 H 6.465128 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434503 5.026306 4.983589 0.000000 35 H 2.828092 7.126639 4.779173 3.483163 0.000000 36 H 7.861183 8.797972 8.573764 5.229426 5.211594 37 H 9.129059 8.396076 9.261340 5.631990 6.806431 38 H 11.022561 9.126412 10.880965 7.017259 8.931446 39 H 9.437247 7.385129 9.495103 5.012504 8.081788 40 H 7.130520 6.482061 7.592295 2.756307 5.633046 41 H 3.363428 5.278264 4.255452 3.182948 4.521413 42 H 3.383810 7.965805 4.849059 6.933380 6.052598 43 H 2.132515 7.984615 4.102591 6.554028 4.562905 44 H 2.800523 5.158918 2.676929 3.644986 2.560707 45 H 4.099170 4.603034 3.783536 2.559564 3.028974 46 H 4.242061 7.415969 6.260376 2.653050 3.060131 47 H 4.428574 8.596701 6.840280 3.880947 2.513989 48 H 3.069170 7.887750 5.750842 3.754126 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317041 0.000000 38 H 4.708565 2.455895 0.000000 39 H 6.282729 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470143 0.000000 41 H 8.221100 8.814543 10.098908 7.350807 5.456074 42 H 11.091093 12.233119 13.909612 11.582262 9.502340 43 H 9.723630 11.145112 13.113336 11.540818 9.239051 44 H 6.055914 7.086900 9.032312 8.286660 6.107824 45 H 4.864903 5.513101 7.318637 6.655982 4.598956 46 H 5.798764 6.885329 8.468883 6.399603 4.061890 47 H 5.351659 6.963093 8.869796 7.555731 5.164689 48 H 6.691885 8.110820 9.929600 8.105647 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524125 0.000000 44 H 4.479376 5.975372 4.514494 0.000000 45 H 4.571316 7.187104 6.069822 1.770075 0.000000 46 H 3.490868 6.386962 6.050418 4.763252 4.411884 47 H 4.893545 6.869844 5.982846 4.908563 4.829301 48 H 3.558077 5.131273 4.544450 4.417576 4.745180 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772523 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298766 0.0724515 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448457498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000004 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000068 0.000000816 0.000000136 2 9 0.000000541 0.000001111 0.000000879 3 9 -0.000000521 0.000000375 0.000000010 4 8 -0.000000228 -0.000000224 -0.000000147 5 7 0.000001473 -0.000000480 0.000000138 6 7 0.000000004 -0.000000069 0.000000332 7 7 0.000001329 -0.000000762 0.000000286 8 7 0.000000108 0.000000100 0.000000570 9 7 -0.000000430 -0.000002107 -0.000001108 10 6 0.000001233 -0.000000890 0.000000239 11 6 0.000000742 0.000000244 0.000000778 12 6 0.000000238 0.000000336 0.000000510 13 6 0.000000197 0.000000064 -0.000000002 14 6 -0.000000375 0.000000626 -0.000000034 15 6 -0.000000407 0.000000851 -0.000000072 16 6 -0.000000294 0.000000569 -0.000000060 17 6 0.000000097 -0.000000046 -0.000000021 18 6 -0.000000250 0.000000048 -0.000000302 19 6 -0.000000248 -0.000001933 -0.000000845 20 6 -0.000000116 -0.000000593 -0.000000318 21 6 -0.000000117 -0.000000651 -0.000000378 22 6 -0.000000186 -0.000001138 -0.000000399 23 6 -0.000000458 -0.000001272 -0.000000972 24 6 -0.000000209 -0.000001281 -0.000000703 25 6 -0.000000828 -0.000000653 -0.000000583 26 6 -0.000000338 0.000000550 0.000000353 27 6 -0.000000232 0.000000440 0.000000080 28 6 0.000000085 0.000000551 -0.000000155 29 6 -0.000000136 0.000000903 0.000000457 30 6 0.000000091 0.000001215 0.000000608 31 6 0.000000067 0.000000877 0.000000534 32 1 0.000001056 -0.000001164 0.000000185 33 1 0.000000923 0.000000059 0.000000618 34 1 -0.000000234 -0.000000034 -0.000000153 35 1 -0.000000058 0.000001041 0.000000340 36 1 -0.000000007 0.000000298 0.000000008 37 1 0.000000085 -0.000000521 -0.000000230 38 1 0.000000017 -0.000001284 -0.000000524 39 1 -0.000000679 -0.000001326 -0.000000926 40 1 -0.000000571 -0.000000589 -0.000000572 41 1 -0.000000284 -0.000000006 -0.000000242 42 1 -0.000000099 0.000001119 0.000000370 43 1 0.000000372 0.000001446 0.000000722 44 1 0.000000639 0.000000572 0.000000492 45 1 0.000000556 0.000000007 0.000000322 46 1 -0.000000871 0.000000534 -0.000000269 47 1 -0.000000892 0.000001101 -0.000000027 48 1 -0.000000716 0.000001171 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000653 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 0.000000164 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= -7.73D-11 DEPred=-5.56D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 8.35D-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 --- 0.00199 0.00306 0.00349 0.00414 0.00829 Eigenvalues --- 0.00925 0.01111 0.01284 0.01498 0.01648 Eigenvalues --- 0.01817 0.01900 0.02039 0.02124 0.02129 Eigenvalues --- 0.02177 0.02184 0.02211 0.02213 0.02224 Eigenvalues --- 0.02232 0.02238 0.02244 0.02258 0.02264 Eigenvalues --- 0.02275 0.02295 0.02300 0.02324 0.02445 Eigenvalues --- 0.02453 0.02527 0.02677 0.03257 0.04327 Eigenvalues --- 0.04647 0.05072 0.05278 0.05492 0.05573 Eigenvalues --- 0.05648 0.06032 0.06561 0.06748 0.07013 Eigenvalues --- 0.07188 0.08321 0.08557 0.09549 0.12816 Eigenvalues --- 0.15230 0.15588 0.15859 0.15969 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16043 0.16050 0.16216 0.16974 0.17350 Eigenvalues --- 0.19177 0.19855 0.20356 0.21705 0.22038 Eigenvalues --- 0.22314 0.22957 0.23198 0.23336 0.23668 Eigenvalues --- 0.24099 0.24177 0.24567 0.24859 0.24994 Eigenvalues --- 0.25018 0.25157 0.25572 0.25830 0.26002 Eigenvalues --- 0.27074 0.29088 0.29653 0.30187 0.31030 Eigenvalues --- 0.31914 0.32858 0.33896 0.34576 0.34703 Eigenvalues --- 0.34734 0.34907 0.34958 0.35114 0.35478 Eigenvalues --- 0.35534 0.35565 0.35586 0.35604 0.35640 Eigenvalues --- 0.35784 0.35940 0.36043 0.36181 0.36351 Eigenvalues --- 0.38275 0.40576 0.40815 0.42250 0.42657 Eigenvalues --- 0.43138 0.43504 0.45361 0.46081 0.46674 Eigenvalues --- 0.47017 0.47209 0.47276 0.47505 0.47805 Eigenvalues --- 0.48303 0.48619 0.49930 0.50934 0.52511 Eigenvalues --- 0.52635 0.53130 0.54079 0.55693 0.59902 Eigenvalues --- 0.64597 0.66626 1.30294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.84875274D-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= 1.99178371D-03 Quartic linear search produced a step of -0.14657. Iteration 1 RMS(Cart)= 0.00006510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54438 R5 2.65948 -0.00000 0.00000 -0.00001 -0.00001 2.65947 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84696 R7 2.55589 -0.00000 0.00000 -0.00001 -0.00001 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53886 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18722 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 -0.00000 0.00001 0.00001 2.93230 R19 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61329 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 0.00001 0.00001 2.11344 A5 2.25972 0.00000 0.00000 -0.00001 -0.00001 2.25971 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00001 0.00001 2.15221 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00001 0.00001 1.85735 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 -0.00001 -0.00000 1.91596 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 -0.00000 0.00001 0.00001 1.91177 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91412 A26 1.92797 -0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88247 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92392 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 -0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11239 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 -0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 -0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 -0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10606 A67 2.13520 -0.00000 -0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04182 A69 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A70 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 0.00000 0.00000 2.10074 A72 2.06795 0.00000 -0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 -0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 -0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07933 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 -0.00000 0.00000 0.00000 2.08146 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05368 A83 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15156 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 0.00000 0.00000 3.14180 D1 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D2 3.11344 -0.00000 0.00000 -0.00003 -0.00003 3.11341 D3 0.00681 0.00000 0.00000 -0.00000 -0.00000 0.00681 D4 -3.11461 0.00000 -0.00000 0.00000 0.00000 -3.11461 D5 1.27262 0.00000 -0.00000 -0.00003 -0.00003 1.27259 D6 -0.83466 -0.00000 0.00000 -0.00004 -0.00004 -0.83469 D7 -2.93357 -0.00000 0.00000 -0.00003 -0.00003 -2.93360 D8 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 -0.00000 0.00004 0.00003 3.11846 D10 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 0.00000 0.00000 -0.00004 -0.00003 -3.11635 D13 0.03445 -0.00000 0.00000 -0.00005 -0.00005 0.03440 D14 -1.55816 -0.00000 -0.00000 0.00000 0.00000 -1.55816 D15 2.58270 -0.00000 -0.00000 -0.00000 -0.00000 2.58270 D16 0.54316 -0.00000 -0.00000 -0.00000 -0.00000 0.54316 D17 1.55404 -0.00000 -0.00000 0.00005 0.00005 1.55409 D18 -0.58828 -0.00000 -0.00000 0.00005 0.00004 -0.58824 D19 -2.62782 -0.00000 -0.00000 0.00005 0.00004 -2.62778 D20 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D21 3.13438 0.00000 -0.00000 0.00001 0.00001 3.13439 D22 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 -0.00000 -0.00001 -0.00001 0.00123 D25 3.13325 0.00000 -0.00000 0.00000 0.00000 3.13326 D26 -0.00748 0.00000 0.00000 -0.00001 -0.00001 -0.00748 D27 -3.12024 0.00000 -0.00000 0.00003 0.00003 -3.12021 D28 0.01306 0.00000 -0.00000 0.00000 0.00000 0.01306 D29 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D30 0.92811 -0.00000 -0.00000 -0.00001 -0.00001 0.92809 D31 3.04308 -0.00000 -0.00000 -0.00001 -0.00001 3.04307 D32 -1.12150 -0.00000 -0.00000 -0.00001 -0.00001 -1.12151 D33 3.05369 -0.00000 -0.00000 -0.00001 -0.00001 3.05368 D34 -1.11453 -0.00000 -0.00000 -0.00000 -0.00000 -1.11453 D35 1.00408 -0.00000 -0.00000 -0.00000 -0.00000 1.00408 D36 -1.13924 0.00000 -0.00000 -0.00002 -0.00002 -1.13926 D37 0.97573 -0.00000 -0.00000 -0.00001 -0.00001 0.97572 D38 3.09434 -0.00000 -0.00000 -0.00001 -0.00001 3.09433 D39 -1.05558 -0.00000 -0.00000 -0.00001 -0.00001 -1.05559 D40 1.07430 -0.00000 -0.00000 -0.00001 -0.00001 1.07429 D41 3.13976 0.00000 -0.00000 -0.00001 -0.00001 3.13975 D42 3.11830 -0.00000 -0.00000 -0.00001 -0.00001 3.11829 D43 -1.03500 -0.00000 -0.00000 -0.00001 -0.00001 -1.03501 D44 1.03045 -0.00000 -0.00000 -0.00001 -0.00001 1.03044 D45 1.00806 0.00000 -0.00000 -0.00001 -0.00001 1.00805 D46 3.13794 -0.00000 -0.00000 -0.00001 -0.00001 3.13793 D47 -1.07979 0.00000 -0.00000 -0.00001 -0.00001 -1.07980 D48 -0.00985 -0.00000 0.00000 0.00000 0.00000 -0.00985 D49 -3.13610 0.00000 0.00000 -0.00000 -0.00000 -3.13610 D50 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 D51 -1.05845 0.00000 0.00000 -0.00001 -0.00001 -1.05846 D52 -2.10655 0.00000 0.00000 0.00000 0.00000 -2.10655 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05038 D54 1.00383 0.00000 0.00000 -0.00002 -0.00002 1.00381 D55 3.09782 0.00000 0.00000 -0.00002 -0.00002 3.09781 D56 -1.09492 -0.00000 0.00000 -0.00002 -0.00002 -1.09494 D57 -1.14017 0.00000 0.00000 -0.00002 -0.00002 -1.14019 D58 0.95383 0.00000 0.00000 -0.00002 -0.00002 0.95381 D59 3.04427 -0.00000 0.00000 -0.00002 -0.00002 3.04425 D60 3.08046 0.00000 0.00000 -0.00001 -0.00001 3.08045 D61 -1.10873 0.00000 -0.00000 -0.00001 -0.00001 -1.10874 D62 0.98171 -0.00000 0.00000 -0.00001 -0.00001 0.98170 D63 2.38689 0.00000 0.00000 0.00010 0.00010 2.38699 D64 -0.78610 0.00000 0.00000 0.00006 0.00006 -0.78604 D65 -1.74335 0.00000 0.00000 0.00010 0.00010 -1.74325 D66 1.36685 0.00000 0.00000 0.00006 0.00006 1.36691 D67 0.32616 0.00000 0.00000 0.00010 0.00010 0.32626 D68 -2.84682 0.00000 0.00000 0.00006 0.00006 -2.84676 D69 -0.01250 -0.00000 -0.00000 -0.00000 -0.00000 -0.01250 D70 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D71 3.10693 0.00000 0.00000 -0.00001 -0.00001 3.10692 D72 -0.02173 0.00000 0.00000 -0.00000 -0.00000 -0.02173 D73 2.84379 0.00000 0.00000 0.00001 0.00001 2.84380 D74 -0.29944 0.00000 0.00000 0.00001 0.00001 -0.29943 D75 -0.31139 0.00000 0.00000 0.00000 0.00000 -0.31138 D76 2.82857 0.00000 0.00000 0.00000 0.00001 2.82858 D77 3.12975 0.00000 0.00000 -0.00000 -0.00000 3.12975 D78 -0.02937 0.00000 0.00000 0.00000 0.00000 -0.02936 D79 -0.01022 0.00000 0.00000 -0.00000 -0.00000 -0.01022 D80 3.11385 0.00000 0.00000 0.00000 0.00000 3.11385 D81 -3.13295 -0.00000 -0.00000 -0.00000 -0.00000 -3.13295 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0.00431 -0.00000 -0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01500 0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000360 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-7.703761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978211 7.926436 6.673993 2 9 0 -1.988317 10.819626 2.821622 3 9 0 2.368690 9.374678 -0.053918 4 8 0 1.084355 8.418115 4.471000 5 7 0 1.125722 11.198092 5.088895 6 7 0 2.144399 10.918945 5.933684 7 7 0 2.700493 12.625158 4.565909 8 7 0 -0.492539 7.381501 6.490054 9 7 0 3.769638 4.254573 11.989585 10 6 0 3.060464 11.797977 5.581476 11 6 0 1.478402 12.214637 4.284372 12 6 0 -0.101701 10.428000 5.116299 13 6 0 -0.055005 9.191341 4.180194 14 6 0 -1.351365 8.339616 4.374203 15 6 0 -1.369586 7.118408 3.444136 16 6 0 -1.478642 7.879750 5.803615 17 6 0 -2.193969 7.228430 8.034310 18 6 0 -0.874673 7.012502 7.765527 19 6 0 2.985511 4.722268 11.278222 20 6 0 0.120899 6.429458 8.682180 21 6 0 -0.114506 6.371006 10.060129 22 6 0 0.818240 5.809694 10.914031 23 6 0 2.013882 5.301512 10.396977 24 6 0 2.264333 5.361446 9.023458 25 6 0 1.322313 5.921932 8.177772 26 6 0 0.070374 9.649147 2.730458 27 6 0 1.179535 9.294233 1.966899 28 6 0 1.284298 9.733418 0.659016 29 6 0 0.321854 10.524059 0.058192 30 6 0 -0.789944 10.885351 0.808458 31 6 0 -0.892045 10.445695 2.114855 32 1 0 4.019591 11.849479 6.077602 33 1 0 0.822092 12.620340 3.528153 34 1 0 0.911356 7.972176 5.323324 35 1 0 -2.207661 8.975411 4.141078 36 1 0 -2.744252 7.002559 8.934897 37 1 0 -1.027571 6.781729 10.475319 38 1 0 0.628912 5.770502 11.980279 39 1 0 3.191526 4.967193 8.624175 40 1 0 1.510977 5.962980 7.112301 41 1 0 1.954251 8.676490 2.399726 42 1 0 0.442383 10.846366 -0.968800 43 1 0 -1.578151 11.502462 0.394354 44 1 0 -0.929882 11.080896 4.842135 45 1 0 -0.239412 10.104778 6.147356 46 1 0 -0.487780 6.499175 3.616995 47 1 0 -2.260855 6.514998 3.627549 48 1 0 -1.377784 7.428471 2.397920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918455 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647511 4.234267 4.799939 0.000000 5 N 5.482566 3.870530 5.596278 2.848118 0.000000 6 N 5.978653 5.174373 6.187603 3.085010 1.352513 7 N 7.666139 5.318593 5.658490 4.507785 2.188593 8 N 2.551343 5.245517 7.415049 2.763647 4.375887 9 N 9.341925 12.661181 13.161462 9.004162 10.140131 10 C 7.255895 5.836451 6.173216 4.069598 2.084640 11 C 6.630260 4.012959 5.261058 3.821476 1.343505 12 C 4.118075 2.996370 5.826101 2.421317 1.449261 13 C 4.045263 2.869621 4.882173 1.407333 2.499380 14 C 2.847170 2.994439 5.875237 2.438906 3.849367 15 C 3.697642 3.803861 5.594804 2.960661 5.057233 16 C 1.734486 4.218403 7.165714 2.938478 4.278426 17 C 1.718345 6.333332 9.531194 4.985973 5.954329 18 C 2.539999 6.338501 8.788799 4.082578 5.355847 19 C 8.187283 11.551226 12.265511 7.975709 9.148927 20 C 3.984752 7.620269 9.489272 4.755737 6.054852 21 C 4.699584 8.700423 10.838922 6.071761 7.039324 22 C 6.072196 9.922865 11.636532 6.956099 7.941132 23 C 6.758094 10.190838 11.222199 6.759766 7.983371 24 C 6.291536 9.291907 9.925506 5.608961 7.130474 25 C 4.977338 7.977219 8.987606 4.475233 6.116998 26 C 5.273810 2.369924 3.620820 2.360738 3.012510 27 C 6.427632 3.618379 2.346115 2.654650 3.657107 28 C 7.590396 4.070223 1.346430 4.037477 4.668431 29 C 7.836255 3.613972 2.350145 4.948665 5.138920 30 C 6.924463 2.343768 3.605938 4.797339 4.699970 31 C 5.611104 1.356892 4.059931 3.683566 3.671839 32 H 8.044574 6.910641 6.815104 4.792811 3.126711 33 H 6.809650 3.411768 5.075186 4.314677 2.133283 34 H 4.117661 4.772273 5.745046 0.977367 3.241518 35 H 2.847763 2.278202 6.220963 3.355114 4.117051 36 H 2.453563 7.246625 10.609802 6.048835 6.882654 37 H 4.423283 8.706705 11.363221 6.571897 7.290712 38 H 6.768757 10.780749 12.682224 7.975371 8.786166 39 H 7.115194 9.734031 9.767920 5.796369 7.455860 40 H 4.919359 7.364917 7.983110 3.631276 5.625743 41 H 6.569712 4.507202 2.584491 2.261339 3.778434 42 H 8.867848 4.502923 2.591049 5.991658 6.106254 43 H 7.360841 2.554629 4.506214 5.763781 5.426075 44 H 4.183535 2.295870 6.145167 3.359358 2.073676 45 H 3.538862 3.824942 6.766907 2.721646 2.044324 46 H 4.193395 4.642254 5.468412 2.623598 5.181669 47 H 3.433304 4.387894 6.569904 3.940011 5.961191 48 H 4.592835 3.471628 4.882140 3.367371 5.264877 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447078 6.433797 0.000000 9 N 9.150366 11.239250 7.628150 0.000000 10 C 1.317544 1.358376 5.740611 9.923192 0.000000 11 C 2.200591 1.319582 5.666468 11.312944 2.087823 12 C 2.440104 3.603155 3.364687 10.017012 3.477429 13 C 3.301017 4.419575 2.966886 9.999308 4.297009 14 C 4.615765 5.900863 2.476367 10.045213 5.734283 15 C 5.743693 6.938891 3.180573 10.374867 6.789103 16 C 4.730755 6.443290 1.300711 8.885526 6.000444 17 C 6.070747 8.069092 2.302828 7.749364 7.382833 18 C 5.265998 7.383852 1.381671 6.857001 6.569334 19 C 8.226199 10.372658 6.488058 1.157425 9.084282 20 C 5.639528 7.873036 2.467409 5.383526 6.861224 21 C 6.543236 8.787781 3.729536 4.825833 7.719506 22 C 7.257203 9.502214 4.874452 3.505135 8.326057 23 C 7.175902 9.386617 5.086506 2.591363 8.154044 24 C 6.359787 8.533551 4.254304 3.505570 7.342343 25 C 5.539123 7.738099 2.876182 4.826946 6.655060 26 C 4.021769 4.375277 4.426472 11.336552 4.656868 27 C 4.393863 4.490348 5.187804 11.513516 4.782447 28 C 5.474246 5.062765 6.533733 12.828735 5.625637 29 C 6.164334 5.512899 7.204704 13.912290 6.295199 30 C 5.905881 5.415580 6.681762 13.775870 6.200018 31 C 4.901776 4.864572 5.356422 12.552751 5.428486 32 H 2.098321 2.151026 6.363353 9.627908 1.081072 33 H 3.229523 2.146008 6.160077 12.258463 3.146860 34 H 3.252134 5.042314 1.918614 8.150422 4.395686 35 H 5.092267 6.131159 3.316607 10.936795 6.147745 36 H 6.945809 8.963645 3.345304 7.701514 8.242341 37 H 6.914072 9.108526 4.065504 5.629631 8.113228 38 H 8.084830 10.307795 5.830569 3.487447 9.120722 39 H 6.615026 8.680730 4.894455 3.488270 7.478958 40 H 5.133415 7.230746 2.532483 5.639866 6.228284 41 H 4.189703 4.565216 4.939085 10.715147 4.592485 42 H 7.109600 6.236680 8.277311 14.914493 7.118008 43 H 6.699406 6.080223 7.437636 14.682647 6.964935 44 H 3.266329 3.954829 4.073381 10.943958 4.121127 45 H 2.528057 4.182861 2.756403 9.188527 3.751842 46 H 5.641788 6.970882 3.005494 9.657335 6.672820 47 H 6.642233 7.926509 3.474436 10.554620 7.748815 48 H 6.090222 6.952559 4.187055 11.338855 6.994688 11 12 13 14 15 11 C 0.000000 12 C 2.526044 0.000000 13 C 3.391535 1.551708 0.000000 14 C 4.799108 2.544350 1.563210 0.000000 15 C 5.898184 3.918808 2.562607 1.535156 0.000000 16 C 5.462916 2.976902 2.526363 1.506949 2.481668 17 C 7.239517 4.809327 4.825184 3.916771 4.664912 18 C 6.687123 4.391073 4.274787 3.672812 4.350928 19 C 10.359580 8.947377 8.921846 8.919595 9.277998 20 C 7.392687 5.362220 5.284583 4.937098 5.489381 21 C 8.369274 6.395375 6.521615 6.142882 6.775338 22 C 9.241833 7.469186 7.585687 7.340098 7.892949 23 C 9.243483 7.657815 7.619675 7.538486 7.942982 24 C 8.369161 6.821582 6.595804 6.599875 6.886299 25 C 7.401423 5.630726 5.344779 5.240314 5.575409 26 C 3.313447 2.515643 1.525464 2.537343 2.997909 27 C 3.740155 3.584092 2.536405 3.621031 3.662576 28 C 4.397423 4.719195 3.806084 4.763614 4.651695 29 C 4.696409 5.076718 4.348455 5.118535 5.091566 30 C 4.358253 4.386381 3.844269 4.417069 4.633858 31 C 3.668103 3.103808 2.557277 3.122690 3.614674 32 H 3.131558 4.464275 5.221894 6.638364 7.639463 33 H 1.080372 2.860411 3.598957 4.874865 5.922986 34 H 4.404479 2.664623 1.930534 2.481079 3.076193 35 H 4.909193 2.737908 2.163812 1.091707 2.153266 36 H 8.162350 5.770478 5.884727 4.952553 5.661412 37 H 8.609542 6.547643 6.810339 6.305194 7.047543 38 H 10.073505 8.327083 8.544660 8.268872 8.869982 39 H 8.619404 7.278114 6.937748 7.076253 7.229403 40 H 6.861593 5.149870 4.633775 4.619371 4.805007 41 H 4.036930 3.830729 2.733541 3.865118 3.816582 42 H 5.526420 6.123682 5.431266 6.168388 6.054329 43 H 4.998195 5.062720 4.689759 5.088636 5.344585 44 H 2.719614 1.089643 2.184946 2.812690 4.224813 45 H 3.297438 1.089273 2.176717 2.737939 4.183670 46 H 6.080935 4.222871 2.784286 2.169416 1.091289 47 H 6.848309 4.710616 3.511980 2.171150 1.091835 48 H 5.884206 4.244425 2.834424 2.176368 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605363 5.699580 0.000000 20 C 3.598335 2.533122 1.473552 4.226101 0.000000 21 C 4.717530 3.027092 2.500914 3.716476 1.399134 22 C 5.973035 4.402160 3.771708 2.451977 2.418998 23 C 6.320127 5.196270 4.265649 1.433938 2.792163 24 C 5.542482 4.933609 3.763208 2.452061 2.418972 25 C 4.161132 3.753899 2.487174 3.717285 1.398358 26 C 3.869691 6.254436 5.761678 10.287683 6.766975 27 C 4.877198 7.243035 6.561262 10.529252 7.377171 28 C 6.126730 8.530431 7.909932 11.864791 8.754473 29 C 6.576020 8.989382 8.553696 12.909102 9.548786 30 C 5.870224 8.219324 7.962847 12.722169 9.092860 31 C 4.531569 6.861905 6.611899 11.478691 7.764404 32 H 6.787074 7.986935 7.085143 8.883293 7.166606 33 H 5.739712 7.646880 7.230643 11.274905 8.085956 34 H 2.439532 4.188752 3.174150 7.093999 3.779777 35 H 2.120370 4.267246 4.332032 9.797810 5.703129 36 H 3.489435 1.079299 2.205188 6.597051 2.932815 37 H 4.820159 2.741998 2.723896 4.581579 2.158340 38 H 6.858709 5.066053 4.644079 2.673057 3.401435 39 H 6.184579 5.870663 4.631904 2.673275 3.401519 40 H 3.784771 4.022200 2.686918 4.590044 2.148124 41 H 4.899593 7.145148 6.289951 9.773794 6.919505 42 H 7.639160 10.054641 9.629207 13.927011 10.618561 43 H 6.511071 8.775848 8.659608 13.610900 9.864593 44 H 3.387169 5.160367 5.010099 9.858278 6.122578 45 H 2.569942 3.956548 3.547423 8.105389 4.479190 46 H 2.769315 4.791197 4.198036 8.597415 5.102103 47 H 2.685083 4.464639 4.392251 9.448335 5.588324 48 H 3.436944 5.698690 5.407158 10.257760 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405685 1.398268 0.000000 24 C 2.784380 2.422060 1.397452 0.000000 25 C 2.410266 2.784564 2.405838 1.384461 0.000000 26 C 8.031467 9.070368 9.025224 7.924626 6.718089 27 C 8.701734 9.608523 9.365050 8.150990 7.068787 28 C 10.081834 10.989911 10.723897 9.488862 8.429742 29 C 10.838681 11.845711 11.705914 10.526243 9.386590 30 C 10.316440 11.422396 11.444666 10.359940 9.132576 31 C 8.962981 10.091733 10.173523 9.140082 7.882054 32 H 7.935045 8.373690 8.096649 7.338499 6.842647 33 H 9.088349 10.046696 10.107737 9.217916 8.169323 34 H 5.104259 5.995081 5.838661 4.726251 3.538398 35 H 6.797013 8.065403 8.393761 7.543017 6.170846 36 H 2.929261 4.246322 5.260331 5.271339 4.275271 37 H 1.083866 2.131746 3.383433 3.868041 3.397047 38 H 2.144820 1.083636 2.155212 3.403633 3.868177 39 H 3.868139 3.403782 2.154400 1.083766 2.145870 40 H 3.390924 3.867367 3.388148 2.140539 1.082823 41 H 8.262976 9.055518 8.680440 7.413467 6.432165 42 H 11.915379 12.911662 12.743465 11.543357 10.425167 43 H 11.040892 12.198930 12.304753 11.266685 10.006827 44 H 7.076394 8.228573 8.539513 7.771652 6.543222 45 H 5.409848 6.502889 6.797645 6.086042 4.904873 46 H 6.455210 7.444985 7.325358 6.172390 4.940682 47 H 6.782746 7.941732 8.097597 7.136094 5.821971 48 H 7.837318 8.942433 8.944958 7.838072 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392561 0.000000 28 C 2.402412 1.383624 0.000000 29 C 2.823069 2.427190 1.382896 0.000000 30 C 2.441808 2.784329 2.377343 1.389074 0.000000 31 C 1.392733 2.374700 2.713535 2.389467 1.382170 32 H 5.625047 5.611869 6.428111 7.187718 7.198961 33 H 3.166921 3.691648 4.096328 4.084760 3.606326 34 H 3.200381 3.617367 4.999683 5.880581 5.636047 35 H 2.762826 4.037548 4.989298 5.046455 4.094404 36 H 7.309009 8.318706 9.600886 10.029848 9.215986 37 H 8.331293 9.142057 10.507950 11.150898 10.504493 38 H 10.045648 10.629565 12.012711 12.838487 12.368687 39 H 8.148508 8.190892 9.476190 10.606123 10.581215 40 H 5.904551 6.138589 7.477465 8.483980 8.322404 41 H 2.145795 1.081263 2.143830 3.400149 3.865463 42 H 3.905923 3.401594 2.144122 1.083108 2.163053 43 H 3.407314 3.867041 3.375378 2.163399 1.083319 44 H 2.740364 3.988582 4.921054 4.976246 4.040837 45 H 3.461034 4.488498 5.708018 6.129334 5.423671 46 H 3.319609 3.648987 4.727602 5.433256 5.217060 47 H 4.007778 4.724213 5.633694 5.956782 5.404705 48 H 2.671918 3.194798 3.927244 4.236244 3.849930 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108820 4.161480 0.000000 34 H 4.434504 5.026284 4.983576 0.000000 35 H 2.828101 7.126644 4.779183 3.483167 0.000000 36 H 7.861223 8.798087 8.573864 5.229444 5.211600 37 H 9.129095 8.396180 9.261411 5.632021 6.806428 38 H 11.022583 9.126459 10.880994 7.017278 8.931443 39 H 9.437202 7.384889 9.494963 5.012456 8.081781 40 H 7.130478 6.481868 7.592175 2.756239 5.633044 41 H 3.363426 5.278281 4.255476 3.182941 4.521412 42 H 3.383809 7.965829 4.849098 6.933378 6.052607 43 H 2.132515 7.984638 4.102623 6.554030 4.562916 44 H 2.800530 5.158912 2.676910 3.644974 2.560716 45 H 4.099173 4.603037 3.783525 2.559548 3.028965 46 H 4.242036 7.415978 6.260377 2.653088 3.060130 47 H 4.428573 8.596711 6.840295 3.880972 2.513995 48 H 3.069154 7.887777 5.750859 3.754167 2.473927 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708562 2.455896 0.000000 39 H 6.282732 4.951773 4.298340 0.000000 40 H 4.744424 4.292373 4.950989 2.470141 0.000000 41 H 8.221096 8.814566 10.098925 7.350748 5.456005 42 H 11.091110 12.233148 13.909631 11.582212 9.502293 43 H 9.723671 11.145147 13.113357 11.540776 9.239015 44 H 6.056028 7.086970 9.032343 8.286567 6.107742 45 H 4.865016 5.513177 7.318670 6.655881 4.598856 46 H 5.798719 6.885334 8.468913 6.399696 4.061983 47 H 5.351573 6.963052 8.869788 7.555821 5.164779 48 H 6.691838 8.110814 9.929618 8.105722 5.719965 41 42 43 44 45 41 H 0.000000 42 H 4.282649 0.000000 43 H 4.948282 2.524125 0.000000 44 H 4.479369 5.975373 4.514501 0.000000 45 H 4.571311 7.187105 6.069824 1.770072 0.000000 46 H 3.490839 6.386923 6.050388 4.763254 4.411892 47 H 4.893537 6.869837 5.982844 4.908577 4.829304 48 H 3.558091 5.131259 4.544427 4.417579 4.745185 46 47 48 46 H 0.000000 47 H 1.773177 0.000000 48 H 1.772525 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298748 0.0724519 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 3121.4430808988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000036 -0.000033 0.000029 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1364 732. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 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 0.000000218 0.000001147 0.000000398 2 9 0.000001612 0.000000736 0.000000597 3 9 0.000000673 0.000000102 -0.000000863 4 8 0.000000568 -0.000001553 0.000001195 5 7 0.000000611 0.000003437 -0.000000940 6 7 0.000001477 -0.000000305 0.000001457 7 7 0.000000966 0.000000573 0.000000231 8 7 -0.000001364 0.000000869 0.000000363 9 7 -0.000001100 -0.000001681 -0.000001821 10 6 0.000000447 -0.000003143 0.000000344 11 6 0.000001148 -0.000001827 0.000001015 12 6 -0.000000414 -0.000003727 -0.000000068 13 6 -0.000000674 0.000003589 -0.000001582 14 6 -0.000000271 -0.000000019 0.000001184 15 6 0.000000198 0.000002100 0.000000734 16 6 0.000001114 -0.000001055 -0.000000837 17 6 -0.000000997 0.000000319 -0.000000424 18 6 0.000000511 -0.000000325 -0.000000495 19 6 0.000000693 -0.000002626 0.000000204 20 6 0.000000036 -0.000000499 0.000000461 21 6 -0.000000265 -0.000000707 -0.000001467 22 6 0.000001309 -0.000001617 -0.000000976 23 6 -0.000001560 -0.000000739 -0.000000853 24 6 -0.000000688 -0.000001173 -0.000000345 25 6 -0.000000483 -0.000000659 -0.000000471 26 6 -0.000001384 0.000000495 0.000000815 27 6 0.000001017 0.000000281 -0.000000980 28 6 -0.000001774 0.000000593 0.000002352 29 6 0.000000103 0.000001281 -0.000000662 30 6 0.000000904 0.000000948 0.000000196 31 6 -0.000001020 0.000001052 0.000002188 32 1 0.000001170 -0.000000666 -0.000000014 33 1 0.000000859 0.000000443 0.000000675 34 1 -0.000000083 -0.000000197 -0.000000490 35 1 -0.000000355 0.000001518 -0.000000054 36 1 0.000000279 0.000000439 0.000000246 37 1 0.000000036 -0.000000427 -0.000000131 38 1 0.000000096 -0.000001218 -0.000000464 39 1 -0.000000788 -0.000001459 -0.000000833 40 1 -0.000000797 -0.000000581 -0.000000643 41 1 -0.000000356 0.000000228 -0.000000616 42 1 -0.000000319 0.000001136 0.000000575 43 1 0.000000244 0.000001420 0.000000705 44 1 0.000000436 0.000001089 -0.000000124 45 1 0.000000924 0.000000186 0.000000698 46 1 -0.000001080 0.000000364 -0.000000427 47 1 -0.000001203 0.000000773 -0.000000040 48 1 -0.000000677 0.000001083 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001759 RMS 0.000000434 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= 1.81D-10 DEPred=-7.70D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 2.50D-04 DXMaxT set to 5.12D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00296 0.00371 0.00412 0.00813 Eigenvalues --- 0.00869 0.00993 0.01373 0.01556 0.01639 Eigenvalues --- 0.01822 0.01891 0.02019 0.02122 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02220 0.02224 Eigenvalues --- 0.02238 0.02243 0.02246 0.02263 0.02267 Eigenvalues --- 0.02275 0.02293 0.02298 0.02319 0.02376 Eigenvalues --- 0.02457 0.02513 0.02611 0.03196 0.04395 Eigenvalues --- 0.04629 0.04983 0.05154 0.05401 0.05492 Eigenvalues --- 0.05599 0.05979 0.06445 0.06752 0.07059 Eigenvalues --- 0.07415 0.08253 0.08579 0.09554 0.12696 Eigenvalues --- 0.14526 0.15689 0.15771 0.15969 0.15994 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16046 0.16057 0.16143 0.17031 0.17282 Eigenvalues --- 0.18842 0.19324 0.20828 0.22028 0.22204 Eigenvalues --- 0.22360 0.22968 0.23197 0.23412 0.23685 Eigenvalues --- 0.24111 0.24198 0.24577 0.24794 0.24976 Eigenvalues --- 0.24995 0.25188 0.25583 0.25844 0.26197 Eigenvalues --- 0.27355 0.29080 0.29594 0.30139 0.30937 Eigenvalues --- 0.31330 0.32899 0.34014 0.34547 0.34607 Eigenvalues --- 0.34709 0.34908 0.35018 0.35071 0.35487 Eigenvalues --- 0.35535 0.35572 0.35584 0.35608 0.35638 Eigenvalues --- 0.35819 0.35909 0.35992 0.36186 0.36306 Eigenvalues --- 0.38567 0.40353 0.40647 0.42341 0.42752 Eigenvalues --- 0.43279 0.43531 0.45331 0.46089 0.46848 Eigenvalues --- 0.47030 0.47171 0.47286 0.47512 0.47904 Eigenvalues --- 0.48214 0.48630 0.49957 0.50727 0.52112 Eigenvalues --- 0.52604 0.53190 0.54048 0.55699 0.59967 Eigenvalues --- 0.64465 0.66752 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.72729202D-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= 1.81092598D-03 Quartic linear search produced a step of -0.82898. Iteration 1 RMS(Cart)= 0.00007354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54438 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65947 0.00000 0.00000 0.00000 0.00001 2.65948 R6 1.84696 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00001 2.55589 R8 2.53886 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00001 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18722 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93230 -0.00000 -0.00001 -0.00000 -0.00001 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88271 -0.00000 -0.00000 -0.00000 -0.00001 2.88270 R23 2.90102 -0.00000 -0.00000 -0.00000 -0.00001 2.90102 R24 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61329 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -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 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56253 0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00001 -0.00001 -0.00002 2.11343 A5 2.25971 0.00000 0.00000 0.00001 0.00001 2.25973 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00001 2.12464 A11 2.15221 -0.00000 -0.00000 -0.00000 -0.00001 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96772 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85735 -0.00000 -0.00001 -0.00001 -0.00001 1.85733 A18 1.92689 -0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91596 0.00000 0.00000 0.00000 0.00001 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00001 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92451 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 0.00000 -0.00000 1.91177 A25 1.91412 -0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88247 -0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92392 0.00000 0.00000 0.00000 0.00001 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 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0.00000 2.09320 A58 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 -0.00000 0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 -0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10606 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00001 2.13520 A68 2.04182 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.079842D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926494 6.674000 2 9 0 -1.988346 10.819603 2.821615 3 9 0 2.368692 9.374740 -0.053918 4 8 0 1.084358 8.418151 4.471007 5 7 0 1.125670 11.198099 5.088935 6 7 0 2.144271 10.918987 5.933831 7 7 0 2.700547 12.625042 4.565931 8 7 0 -0.492536 7.381476 6.490035 9 7 0 3.769654 4.254565 11.989564 10 6 0 3.060402 11.797941 5.581606 11 6 0 1.478460 12.214544 4.284337 12 6 0 -0.101757 10.428005 5.116285 13 6 0 -0.055019 9.191352 4.180183 14 6 0 -1.351360 8.339593 4.374185 15 6 0 -1.369540 7.118383 3.444125 16 6 0 -1.478634 7.879736 5.803598 17 6 0 -2.193946 7.228491 8.034319 18 6 0 -0.874659 7.012517 7.765521 19 6 0 2.985524 4.722261 11.278205 20 6 0 0.120911 6.429467 8.682172 21 6 0 -0.114457 6.371085 10.060129 22 6 0 0.818291 5.809768 10.914028 23 6 0 2.013893 5.301509 10.396963 24 6 0 2.264305 5.361371 9.023434 25 6 0 1.322287 5.921865 8.177751 26 6 0 0.070360 9.649156 2.730450 27 6 0 1.179531 9.294263 1.966893 28 6 0 1.284290 9.733458 0.659015 29 6 0 0.321838 10.524089 0.058190 30 6 0 -0.789967 10.885359 0.808455 31 6 0 -0.892068 10.445693 2.114850 32 1 0 4.019493 11.849458 6.077801 33 1 0 0.822226 12.620207 3.528030 34 1 0 0.911353 7.972189 5.323317 35 1 0 -2.207669 8.975366 4.141047 36 1 0 -2.744216 7.002660 8.934923 37 1 0 -1.027492 6.781868 10.475328 38 1 0 0.628993 5.770634 11.980284 39 1 0 3.191467 4.967056 8.624141 40 1 0 1.510919 5.962861 7.112273 41 1 0 1.954256 8.676530 2.399716 42 1 0 0.442363 10.846405 -0.968800 43 1 0 -1.578183 11.502460 0.394352 44 1 0 -0.929929 11.080901 4.842090 45 1 0 -0.239496 10.104787 6.147339 46 1 0 -0.487737 6.499154 3.617010 47 1 0 -2.260811 6.514966 3.627511 48 1 0 -1.377710 7.428442 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715011 5.416650 0.000000 4 O 4.647491 4.234262 4.799951 0.000000 5 N 5.482470 3.870541 5.596310 2.848096 0.000000 6 N 5.978498 5.174387 6.187746 3.085036 1.352516 7 N 7.666050 5.318642 5.658409 4.507661 2.188592 8 N 2.551343 5.245518 7.415055 2.763650 4.375875 9 N 9.341928 12.661183 13.161472 9.004163 10.140118 10 C 7.255756 5.836485 6.173290 4.069541 2.084641 11 C 6.630201 4.012999 5.260937 3.821356 1.343503 12 C 4.117996 2.996344 5.826104 2.421315 1.449265 13 C 4.045232 2.869610 4.882174 1.407337 2.499378 14 C 2.847168 2.994440 5.875237 2.438907 3.849364 15 C 3.697686 3.803875 5.594804 2.960659 5.057228 16 C 1.734487 4.218393 7.165714 2.938472 4.278396 17 C 1.718345 6.333295 9.531192 4.985956 5.954236 18 C 2.540000 6.338485 8.788802 4.082569 5.355793 19 C 8.187286 11.551227 12.265523 7.975711 9.148912 20 C 3.984753 7.620261 9.489280 4.755734 6.054812 21 C 4.699587 8.700394 10.838908 6.071731 7.039229 22 C 6.072200 9.922842 11.636521 6.956074 7.941052 23 C 6.758095 10.190837 11.222210 6.759766 7.983350 24 C 6.291535 9.291926 9.925540 5.608990 7.130510 25 C 4.977337 7.977237 8.987641 4.475266 6.117033 26 C 5.273783 2.369921 3.620821 2.360743 3.012533 27 C 6.427618 3.618378 2.346115 2.654660 3.657136 28 C 7.590380 4.070220 1.346433 4.037486 4.668461 29 C 7.836237 3.613972 2.350146 4.948674 5.138953 30 C 6.924436 2.343768 3.605938 4.797343 4.699998 31 C 5.611070 1.356890 4.059933 3.683567 3.671861 32 H 8.044416 6.910678 6.815230 4.792772 3.126713 33 H 6.809641 3.411819 5.074935 4.314532 2.133282 34 H 4.117639 4.772266 5.745054 0.977366 3.241506 35 H 2.847751 2.278203 6.220957 3.355116 4.117060 36 H 2.453566 7.246580 10.609801 6.048813 6.882540 37 H 4.423288 8.706656 11.363190 6.571849 7.290572 38 H 6.768762 10.780713 12.682199 7.975334 8.786055 39 H 7.115192 9.734068 9.767976 5.796420 7.455944 40 H 4.919351 7.364953 7.983169 3.631348 5.625836 41 H 6.569708 4.507202 2.584487 2.261356 3.778461 42 H 8.867831 4.502923 2.591052 5.991667 6.106288 43 H 7.360810 2.554630 4.506214 5.763784 5.426100 44 H 4.183484 2.295831 6.145143 3.359358 2.073681 45 H 3.538751 3.824902 6.766921 2.721658 2.044316 46 H 4.193427 4.642279 5.468445 2.623613 5.181673 47 H 3.433385 4.387892 6.569895 3.940019 5.961186 48 H 4.592881 3.471653 4.882115 3.367350 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447032 6.433734 0.000000 9 N 9.150317 11.239137 7.628149 0.000000 10 C 1.317543 1.358377 5.740538 9.923078 0.000000 11 C 2.200591 1.319583 5.666434 11.312884 2.087823 12 C 2.440099 3.603160 3.364704 10.017042 3.477427 13 C 3.301042 4.419521 2.966898 9.999320 4.296992 14 C 4.615756 5.900829 2.476365 10.045209 5.734255 15 C 5.743700 6.938828 3.180553 10.374839 6.789070 16 C 4.730692 6.443236 1.300710 8.885525 6.000372 17 C 6.070580 8.068986 2.302828 7.749369 7.382672 18 C 5.265884 7.383760 1.381671 6.857002 6.569207 19 C 8.226145 10.372549 6.488058 1.157424 9.084167 20 C 5.639429 7.872936 2.467409 5.383526 6.861096 21 C 6.543058 8.787630 3.729532 4.825835 7.719305 22 C 7.257046 9.502062 4.874449 3.505136 8.325864 23 C 7.175835 9.386509 5.086505 2.591364 8.153924 24 C 6.359808 8.533496 4.254305 3.505570 7.342301 25 C 5.539139 7.738050 2.876184 4.826946 6.655019 26 C 4.021844 4.375245 4.426477 11.336559 4.656901 27 C 4.393979 4.490275 5.187810 11.513524 4.782493 28 C 5.474370 5.062710 6.533737 12.828742 5.625706 29 C 6.164444 5.512893 7.204710 13.912299 6.295282 30 C 5.905959 5.415607 6.681766 13.775876 6.200090 31 C 4.901834 4.864590 5.356425 12.552756 5.428535 32 H 2.098323 2.151024 6.363269 9.627759 1.081073 33 H 3.229524 2.146008 6.160062 12.258419 3.146860 34 H 3.252143 5.042211 1.918613 8.150427 4.395624 35 H 5.092261 6.131170 3.316611 10.936799 6.147741 36 H 6.945609 8.963522 3.345303 7.701516 8.242151 37 H 6.913829 9.108344 4.065498 5.629633 8.112976 38 H 8.084628 10.307613 5.830565 3.487448 9.120486 39 H 6.615125 8.680716 4.894458 3.488267 7.478983 40 H 5.133522 7.230748 2.532485 5.639869 6.228322 41 H 4.189832 4.565105 4.939096 10.715159 4.592515 42 H 7.109716 6.236681 8.277317 14.914503 7.118102 43 H 6.699472 6.080279 7.437639 14.682652 6.965012 44 H 3.266316 3.954869 4.073423 10.944008 4.121137 45 H 2.528014 4.182869 2.756427 9.188578 3.751820 46 H 5.641813 6.970804 3.005460 9.657288 6.672787 47 H 6.642233 7.926457 3.474432 10.554612 7.748782 48 H 6.090239 6.952492 4.187033 11.338815 6.994662 11 12 13 14 15 11 C 0.000000 12 C 2.526053 0.000000 13 C 3.391474 1.551703 0.000000 14 C 4.799083 2.544344 1.563211 0.000000 15 C 5.898128 3.918800 2.562605 1.535153 0.000000 16 C 5.462885 2.976888 2.526359 1.506947 2.481668 17 C 7.239451 4.809269 4.825162 3.916769 4.664938 18 C 6.687069 4.391057 4.274784 3.672809 4.350928 19 C 10.359524 8.947406 8.921860 8.919593 9.277973 20 C 7.392632 5.362224 5.284587 4.937096 5.489371 21 C 8.369180 6.395339 6.521595 6.142875 6.775337 22 C 9.241742 7.469165 7.585674 7.340092 7.892942 23 C 9.243426 7.657838 7.619686 7.538483 7.942959 24 C 8.369144 6.821645 6.595839 6.599875 6.886262 25 C 7.401410 5.630788 5.344816 5.240316 5.575375 26 C 3.313386 2.515639 1.525461 2.537342 2.997908 27 C 3.740046 3.584096 2.536407 3.621031 3.662572 28 C 4.397323 4.719193 3.806081 4.763612 4.651695 29 C 4.696353 5.076711 4.348453 5.118538 5.091576 30 C 4.358239 4.386366 3.844263 4.417071 4.633871 31 C 3.668094 3.103791 2.557269 3.122691 3.614684 32 H 3.131557 4.464273 5.221889 6.638337 7.639436 33 H 1.080373 2.860428 3.598876 4.874845 5.922916 34 H 4.404392 2.664636 1.930541 2.481069 3.076169 35 H 4.909211 2.737904 2.163812 1.091708 2.153264 36 H 8.162272 5.770406 5.884701 4.952552 5.661448 37 H 8.609422 6.547568 6.810299 6.305184 7.047557 38 H 10.073390 8.327040 8.544634 8.268863 8.869982 39 H 8.619419 7.278210 6.937803 7.076257 7.229354 40 H 6.861619 5.149971 4.633839 4.619374 4.804954 41 H 4.036796 3.830745 2.733550 3.865120 3.816573 42 H 5.526368 6.123674 5.431263 6.168390 6.054341 43 H 4.998211 5.062701 4.689751 5.088639 5.344602 44 H 2.719664 1.089644 2.184945 2.812705 4.224820 45 H 3.297458 1.089273 2.176718 2.737924 4.183656 46 H 6.080867 4.222876 2.784303 2.169418 1.091289 47 H 6.848266 4.710609 3.511980 2.171148 1.091836 48 H 5.884139 4.244410 2.834408 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605368 5.699582 0.000000 20 C 3.598335 2.533124 1.473553 4.226102 0.000000 21 C 4.717527 3.027099 2.500914 3.716478 1.399132 22 C 5.973033 4.402167 3.771709 2.451978 2.418997 23 C 6.320126 5.196272 4.265650 1.433940 2.792163 24 C 5.542481 4.933608 3.763207 2.452062 2.418972 25 C 4.161132 3.753896 2.487173 3.717287 1.398358 26 C 3.869686 6.254416 5.761672 10.287691 6.766975 27 C 4.877196 7.243026 6.561261 10.529262 7.377175 28 C 6.126726 8.530421 7.909931 11.864800 8.754476 29 C 6.576019 8.989370 8.553695 12.909112 9.548789 30 C 5.870220 8.219303 7.962841 12.722176 9.092859 31 C 4.531562 6.861879 6.611889 11.478696 7.764401 32 H 6.786993 7.986746 7.084992 8.883143 7.166449 33 H 5.739706 7.646864 7.230624 11.274866 8.085931 34 H 2.439519 4.188735 3.174140 7.094005 3.779775 35 H 2.120371 4.267239 4.332032 9.797815 5.703131 36 H 3.489435 1.079299 2.205186 6.597053 2.932812 37 H 4.820156 2.742009 2.723897 4.581581 2.158338 38 H 6.858707 5.066061 4.644080 2.673057 3.401434 39 H 6.184579 5.870660 4.631903 2.673273 3.401518 40 H 3.784768 4.022190 2.686912 4.590048 2.148122 41 H 4.899595 7.145149 6.289958 9.773808 6.919516 42 H 7.639158 10.054629 9.629205 13.927021 10.618565 43 H 6.511066 8.775823 8.659599 13.610906 9.864590 44 H 3.387186 5.160342 5.010114 9.858329 6.122608 45 H 2.569916 3.956468 3.547404 8.105438 4.479202 46 H 2.769306 4.791211 4.198023 8.597372 5.102076 47 H 2.685098 4.464699 4.392277 9.448329 5.588337 48 H 3.436944 5.698715 5.407155 10.257724 6.537263 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031445 9.070350 9.025230 7.924654 6.718118 27 C 8.701715 9.608509 9.365059 8.151021 7.068820 28 C 10.081815 10.989895 10.723904 9.488892 8.429773 29 C 10.838662 11.845696 11.705922 10.526274 9.386620 30 C 10.316417 11.422378 11.444670 10.359966 9.132601 31 C 8.962955 10.091713 10.173526 9.140107 7.882078 32 H 7.934800 8.373448 8.096494 7.338440 6.842592 33 H 9.088301 10.046644 10.107702 9.217904 8.169317 34 H 5.104234 5.995063 5.838665 4.726279 3.538430 35 H 6.797011 8.065403 8.393765 7.543024 6.170854 36 H 2.929268 4.246328 5.260330 5.271333 4.275263 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055510 8.680454 7.413505 6.432205 42 H 11.915360 12.911647 12.743474 11.543388 10.425198 43 H 11.040867 12.198910 12.304756 11.266709 10.006851 44 H 7.076390 8.228581 8.539559 7.771730 6.543299 45 H 5.409814 6.502878 6.797686 6.086127 4.904954 46 H 6.455194 7.444961 7.325317 6.172334 4.940629 47 H 6.782780 7.941757 8.097595 7.136066 5.821945 48 H 7.837312 8.942418 8.944926 7.838026 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402410 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382172 32 H 5.625100 5.611949 6.428222 7.187836 7.199055 33 H 3.166793 3.691438 4.096104 4.084592 3.606238 34 H 3.200382 3.617373 4.999686 5.880586 5.636047 35 H 2.762823 4.037545 4.989291 5.046451 4.094401 36 H 7.308985 8.318696 9.600874 10.029833 9.215961 37 H 8.331252 9.142021 10.507912 11.150860 10.504451 38 H 10.045618 10.629538 12.012682 12.838459 12.368655 39 H 8.148556 8.190944 9.476241 10.606174 10.581261 40 H 5.904604 6.138648 7.477519 8.484032 8.322450 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740346 3.988565 4.921024 4.976209 4.040796 45 H 3.461032 4.488510 5.708022 6.129328 5.423651 46 H 3.319634 3.649014 4.727635 5.433297 5.217099 47 H 4.007769 4.724203 5.633684 5.956777 5.404701 48 H 2.671901 3.194768 3.927224 4.236245 3.849944 31 32 33 34 35 31 C 0.000000 32 H 6.465212 0.000000 33 H 3.108760 4.161478 0.000000 34 H 4.434502 5.026230 4.983479 0.000000 35 H 2.828098 7.126638 4.779217 3.483163 0.000000 36 H 7.861191 8.797861 8.573846 5.229424 5.211594 37 H 9.129050 8.395878 9.261350 5.631980 6.806422 38 H 11.022550 9.126165 10.880928 7.017249 8.931440 39 H 9.437245 7.384912 9.494965 5.012503 8.081792 40 H 7.130523 6.481905 7.592190 2.756309 5.633051 41 H 3.363428 5.278351 4.255252 3.182953 4.521411 42 H 3.383811 7.965963 4.848933 6.933383 6.052602 43 H 2.132516 7.984734 4.102592 6.554029 4.562913 44 H 2.800492 5.158918 2.676988 3.644995 2.560734 45 H 4.099151 4.603010 3.783566 2.559578 3.028945 46 H 4.242068 7.415954 6.260288 2.653068 3.060132 47 H 4.428568 8.596681 6.840246 3.880963 2.513982 48 H 3.069165 7.887762 5.750766 3.754130 2.473932 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282723 4.951772 4.298337 0.000000 40 H 4.744409 4.292371 4.950988 2.470145 0.000000 41 H 8.221097 8.814538 10.098904 7.350807 5.456074 42 H 11.091095 12.233111 13.909603 11.582264 9.502344 43 H 9.723641 11.145103 13.113325 11.540819 9.239057 44 H 6.055987 7.086930 9.032331 8.286671 6.107847 45 H 4.864919 5.513095 7.318634 6.656000 4.598978 46 H 5.798743 6.885332 8.468896 6.399628 4.061908 47 H 5.351649 6.963110 8.869826 7.555771 5.164720 48 H 6.691877 8.110822 9.929609 8.105664 5.719908 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479365 5.975334 4.514457 0.000000 45 H 4.571341 7.187097 6.069797 1.770077 0.000000 46 H 3.490860 6.386965 6.050427 4.763272 4.411891 47 H 4.893529 6.869831 5.982841 4.908585 4.829292 48 H 3.558051 5.131262 4.544452 4.417577 4.745165 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298767 0.0724521 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4471589727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= 0.000029 -0.000005 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000007 0.000028 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 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 0.000000160 0.000000427 0.000000167 2 9 0.000000058 0.000001177 0.000000730 3 9 -0.000000696 0.000000475 0.000000110 4 8 -0.000000348 0.000000272 -0.000000563 5 7 0.000001414 -0.000001494 0.000000793 6 7 0.000000548 -0.000001105 -0.000000517 7 7 0.000000904 -0.000000607 0.000000730 8 7 0.000000005 -0.000000050 -0.000000042 9 7 -0.000000403 -0.000002261 -0.000001114 10 6 0.000000902 -0.000000126 0.000000169 11 6 0.000000822 0.000000509 0.000000481 12 6 0.000000541 0.000001404 0.000000746 13 6 0.000000467 -0.000000611 0.000000696 14 6 0.000000136 0.000001020 -0.000000004 15 6 -0.000000960 0.000000576 -0.000000147 16 6 -0.000000871 0.000000685 0.000000195 17 6 0.000000131 0.000000350 0.000000351 18 6 -0.000000381 -0.000000085 -0.000000099 19 6 -0.000000688 -0.000001547 -0.000001132 20 6 -0.000000185 -0.000000459 -0.000000590 21 6 -0.000000026 -0.000000803 0.000000062 22 6 -0.000000497 -0.000000900 -0.000000525 23 6 0.000000006 -0.000001560 -0.000000896 24 6 -0.000000530 -0.000001215 -0.000000734 25 6 -0.000000344 -0.000000698 -0.000000610 26 6 0.000000393 0.000000690 0.000000106 27 6 -0.000000389 0.000000343 0.000000263 28 6 0.000000162 0.000000540 -0.000000524 29 6 -0.000000027 0.000000901 0.000000523 30 6 -0.000000071 0.000001161 0.000000796 31 6 0.000000339 0.000000987 -0.000000117 32 1 0.000000995 -0.000001279 0.000000198 33 1 0.000001016 0.000000048 0.000000557 34 1 -0.000000318 -0.000000078 -0.000000060 35 1 0.000000064 0.000001049 0.000000406 36 1 -0.000000125 0.000000302 0.000000051 37 1 0.000000123 -0.000000510 -0.000000129 38 1 -0.000000049 -0.000001249 -0.000000504 39 1 -0.000000627 -0.000001391 -0.000001018 40 1 -0.000000488 -0.000000729 -0.000000542 41 1 -0.000000332 0.000000075 -0.000000072 42 1 -0.000000051 0.000001095 0.000000377 43 1 0.000000284 0.000001455 0.000000753 44 1 0.000000707 0.000000261 0.000000649 45 1 0.000000372 0.000000154 0.000000319 46 1 -0.000000722 0.000000638 -0.000000235 47 1 -0.000000714 0.000001132 -0.000000019 48 1 -0.000000710 0.000001031 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000140 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= -8.96D-11 DEPred=-2.08D-10 R= 4.31D-01 Trust test= 4.31D-01 RLast= 3.89D-04 DXMaxT set to 5.12D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00291 0.00336 0.00390 0.00805 Eigenvalues --- 0.00887 0.00975 0.01396 0.01487 0.01635 Eigenvalues --- 0.01817 0.01890 0.02006 0.02121 0.02124 Eigenvalues --- 0.02176 0.02187 0.02213 0.02220 0.02225 Eigenvalues --- 0.02237 0.02240 0.02247 0.02260 0.02265 Eigenvalues --- 0.02274 0.02296 0.02298 0.02327 0.02392 Eigenvalues --- 0.02450 0.02513 0.02566 0.03210 0.04381 Eigenvalues --- 0.04617 0.04946 0.05184 0.05405 0.05515 Eigenvalues --- 0.05605 0.05970 0.06721 0.06761 0.07098 Eigenvalues --- 0.07406 0.08344 0.08561 0.09546 0.12766 Eigenvalues --- 0.15182 0.15742 0.15777 0.15970 0.15995 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16048 0.16060 0.16151 0.17108 0.17380 Eigenvalues --- 0.18724 0.19362 0.20566 0.22029 0.22267 Eigenvalues --- 0.22301 0.22989 0.23268 0.23372 0.23679 Eigenvalues --- 0.24109 0.24178 0.24600 0.24838 0.24987 Eigenvalues --- 0.25000 0.25133 0.25577 0.25845 0.26357 Eigenvalues --- 0.27435 0.29088 0.29534 0.30168 0.31037 Eigenvalues --- 0.31553 0.32893 0.34012 0.34549 0.34651 Eigenvalues --- 0.34705 0.34912 0.35020 0.35226 0.35485 Eigenvalues --- 0.35538 0.35565 0.35578 0.35600 0.35626 Eigenvalues --- 0.35818 0.35916 0.36058 0.36206 0.36334 Eigenvalues --- 0.38509 0.40499 0.40614 0.42311 0.42776 Eigenvalues --- 0.43266 0.43629 0.45870 0.46095 0.46864 Eigenvalues --- 0.47000 0.47018 0.47286 0.47414 0.48045 Eigenvalues --- 0.48382 0.48699 0.49443 0.50888 0.52044 Eigenvalues --- 0.52646 0.53196 0.54036 0.55776 0.60048 Eigenvalues --- 0.64781 0.66687 1.30642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.14388355D-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: 0.41711 0.58289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55589 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 -0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.076466D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926479 6.673996 2 9 0 -1.988323 10.819612 2.821629 3 9 0 2.368691 9.374720 -0.053926 4 8 0 1.084361 8.418118 4.470998 5 7 0 1.125694 11.198091 5.088914 6 7 0 2.144348 10.918953 5.933736 7 7 0 2.700494 12.625127 4.565932 8 7 0 -0.492537 7.381474 6.490038 9 7 0 3.769638 4.254567 11.989585 10 6 0 3.060431 11.797965 5.581528 11 6 0 1.478407 12.214608 4.284371 12 6 0 -0.101724 10.427987 5.116293 13 6 0 -0.055005 9.191336 4.180185 14 6 0 -1.351357 8.339595 4.374188 15 6 0 -1.369560 7.118390 3.444121 16 6 0 -1.478635 7.879733 5.803600 17 6 0 -2.193951 7.228478 8.034316 18 6 0 -0.874663 7.012509 7.765522 19 6 0 2.985511 4.722263 11.278223 20 6 0 0.120906 6.429462 8.682177 21 6 0 -0.114477 6.371060 10.060131 22 6 0 0.818269 5.809747 10.914034 23 6 0 2.013883 5.301510 10.396976 24 6 0 2.264311 5.361390 9.023451 25 6 0 1.322295 5.921882 8.177764 26 6 0 0.070372 9.649147 2.730452 27 6 0 1.179538 9.294248 1.966890 28 6 0 1.284295 9.733445 0.659012 29 6 0 0.321846 10.524084 0.058193 30 6 0 -0.789953 10.885361 0.808464 31 6 0 -0.892052 10.445693 2.114858 32 1 0 4.019545 11.849477 6.077677 33 1 0 0.822120 12.620301 3.528127 34 1 0 0.911356 7.972164 5.323311 35 1 0 -2.207658 8.975382 4.141056 36 1 0 -2.744226 7.002643 8.934917 37 1 0 -1.027522 6.781825 10.475325 38 1 0 0.628959 5.770596 11.980288 39 1 0 3.191483 4.967092 8.624164 40 1 0 1.510939 5.962890 7.112288 41 1 0 1.954259 8.676508 2.399709 42 1 0 0.442370 10.846400 -0.968796 43 1 0 -1.578166 11.502469 0.394365 44 1 0 -0.929905 11.080879 4.842117 45 1 0 -0.239443 10.104764 6.147348 46 1 0 -0.487759 6.499153 3.616993 47 1 0 -2.260833 6.514979 3.627517 48 1 0 -1.377741 7.428454 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918412 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647498 4.234262 4.799950 0.000000 5 N 5.482500 3.870521 5.596296 2.848119 0.000000 6 N 5.978569 5.174364 6.187656 3.085020 1.352515 7 N 7.666074 5.318598 5.658474 4.507751 2.188592 8 N 2.551342 5.245511 7.415060 2.763650 4.375887 9 N 9.341928 12.661174 13.161488 9.004167 10.140130 10 C 7.255814 5.836449 6.173246 4.069581 2.084640 11 C 6.630205 4.012960 5.261026 3.821444 1.343504 12 C 4.118014 2.996349 5.826104 2.421317 1.449264 13 C 4.045241 2.869612 4.882174 1.407336 2.499381 14 C 2.847169 2.994436 5.875239 2.438906 3.849366 15 C 3.697674 3.803867 5.594808 2.960658 5.057232 16 C 1.734486 4.218390 7.165717 2.938475 4.278412 17 C 1.718345 6.333295 9.531197 4.985962 5.954265 18 C 2.540000 6.338481 8.788808 4.082573 5.355815 19 C 8.187285 11.551219 12.265537 7.975715 9.148924 20 C 3.984753 7.620255 9.489287 4.755736 6.054830 21 C 4.699585 8.700392 10.838922 6.071744 7.039265 22 C 6.072198 9.922838 11.636537 6.956086 7.941083 23 C 6.758096 10.190829 11.222223 6.759769 7.983363 24 C 6.291537 9.291914 9.925547 5.608984 7.130506 25 C 4.977339 7.977225 8.987644 4.475257 6.117028 26 C 5.273789 2.369921 3.620821 2.360742 3.012520 27 C 6.427624 3.618378 2.346115 2.654660 3.657124 28 C 7.590384 4.070221 1.346432 4.037486 4.668445 29 C 7.836239 3.613973 2.350146 4.948673 5.138931 30 C 6.924437 2.343768 3.605938 4.797343 4.699974 31 C 5.611074 1.356891 4.059932 3.683567 3.671840 32 H 8.044490 6.910640 6.815152 4.792801 3.126712 33 H 6.809612 3.411776 5.075114 4.314640 2.133282 34 H 4.117646 4.772265 5.745056 0.977366 3.241526 35 H 2.847754 2.278196 6.220957 3.355115 4.117051 36 H 2.453565 7.246580 10.609805 6.048820 6.882573 37 H 4.423284 8.706659 11.363207 6.571868 7.290622 38 H 6.768759 10.780712 12.682218 7.975349 8.786096 39 H 7.115195 9.734053 9.767979 5.796407 7.455925 40 H 4.919357 7.364940 7.983166 3.631326 5.625815 41 H 6.569713 4.507202 2.584488 2.261354 3.778456 42 H 8.867832 4.502923 2.591051 5.991667 6.106265 43 H 7.360811 2.554630 4.506214 5.763784 5.426075 44 H 4.183478 2.295840 6.145157 3.359359 2.073677 45 H 3.538788 3.824918 6.766914 2.721651 2.044321 46 H 4.193421 4.642269 5.468439 2.623607 5.181680 47 H 3.433361 4.387890 6.569903 3.940016 5.961190 48 H 4.592866 3.471643 4.882128 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447066 6.433780 0.000000 9 N 9.150351 11.239216 7.628152 0.000000 10 C 1.317543 1.358377 5.740589 9.923156 0.000000 11 C 2.200591 1.319582 5.666460 11.312927 2.087823 12 C 2.440102 3.603158 3.364692 10.017021 3.477428 13 C 3.301023 4.419558 2.966894 9.999316 4.297001 14 C 4.615759 5.900851 2.476367 10.045214 5.734271 15 C 5.743693 6.938872 3.180564 10.374863 6.789090 16 C 4.730729 6.443268 1.300711 8.885528 6.000415 17 C 6.070658 8.069022 2.302827 7.749367 7.382745 18 C 5.265945 7.383807 1.381671 6.857003 6.569276 19 C 8.226181 10.372625 6.488061 1.157424 9.084245 20 C 5.639484 7.872993 2.467410 5.383527 6.861170 21 C 6.543146 8.787698 3.729535 4.825835 7.719406 22 C 7.257124 9.502136 4.874452 3.505135 8.325964 23 C 7.175877 9.386580 5.086508 2.591363 8.154001 24 C 6.359814 8.533558 4.254307 3.505570 7.342353 25 C 5.539147 7.738105 2.876185 4.826946 6.655067 26 C 4.021792 4.375269 4.426476 11.336560 4.656877 27 C 4.393904 4.490332 5.187813 11.513532 4.782464 28 C 5.474288 5.062753 6.533740 12.828753 5.625661 29 C 6.164369 5.512899 7.204710 13.912305 6.295225 30 C 5.905901 5.415586 6.681764 13.775876 6.200036 31 C 4.901788 4.864574 5.356422 12.552754 5.428495 32 H 2.098323 2.151024 6.363330 9.627864 1.081073 33 H 3.229524 2.146008 6.160077 12.258452 3.146860 34 H 3.252146 5.042292 1.918614 8.150430 4.395675 35 H 5.092261 6.131159 3.316610 10.936799 6.147739 36 H 6.945698 8.963556 3.345303 7.701515 8.242231 37 H 6.913944 9.108414 4.065501 5.629632 8.113092 38 H 8.084724 10.307693 5.830568 3.487448 9.120601 39 H 6.615100 8.680773 4.894459 3.488268 7.479013 40 H 5.133493 7.230794 2.532487 5.639868 6.228343 41 H 4.189754 4.565192 4.939100 10.715170 4.592503 42 H 7.109638 6.236682 8.277317 14.914511 7.118038 43 H 6.699420 6.080234 7.437635 14.682650 6.964952 44 H 3.266326 3.954843 4.073393 10.943972 4.121131 45 H 2.528042 4.182863 2.756411 9.188540 3.751833 46 H 5.641801 6.970868 3.005479 9.657324 6.672815 47 H 6.642232 7.926493 3.474437 10.554631 7.748803 48 H 6.090221 6.952535 4.187045 11.338844 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551705 0.000000 14 C 4.799100 2.544344 1.563211 0.000000 15 C 5.898167 3.918801 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239461 4.809276 4.825167 3.916770 4.664936 18 C 6.687091 4.391052 4.274783 3.672811 4.350935 19 C 10.359563 8.947384 8.921855 8.919597 9.277996 20 C 7.392660 5.362210 5.284584 4.937098 5.489384 21 C 8.369214 6.395339 6.521600 6.142878 6.775346 22 C 9.241778 7.469159 7.585676 7.340095 7.892955 23 C 9.243463 7.657818 7.619682 7.538487 7.942980 24 C 8.369176 6.821613 6.595827 6.599879 6.886289 25 C 7.401438 5.630757 5.344804 5.240319 5.575400 26 C 3.313430 2.515640 1.525462 2.537342 2.997909 27 C 3.740126 3.584095 2.536407 3.621032 3.662577 28 C 4.397394 4.719194 3.806082 4.763613 4.651697 29 C 4.696391 5.076714 4.348454 5.118536 5.091573 30 C 4.358243 4.386370 3.844265 4.417068 4.633865 31 C 3.668095 3.103795 2.557271 3.122688 3.614679 32 H 3.131557 4.464275 5.221891 6.638353 7.639453 33 H 1.080373 2.860419 3.598934 4.874861 5.922968 34 H 4.404461 2.664631 1.930537 2.481071 3.076176 35 H 4.909195 2.737902 2.163812 1.091708 2.153264 36 H 8.162278 5.770415 5.884706 4.952553 5.661444 37 H 8.609455 6.547582 6.810310 6.305187 7.047559 38 H 10.073429 8.327041 8.544640 8.268867 8.869992 39 H 8.619450 7.278169 6.937786 7.076261 7.229386 40 H 6.861643 5.149930 4.633819 4.619379 4.804987 41 H 4.036897 3.830741 2.733548 3.865123 3.816582 42 H 5.526403 6.123677 5.431264 6.168388 6.054337 43 H 4.998192 5.062706 4.689753 5.088635 5.344594 44 H 2.719631 1.089644 2.184943 2.812688 4.224809 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080923 4.222874 2.784297 2.169418 1.091289 47 H 6.848295 4.710609 3.511980 2.171149 1.091836 48 H 5.884183 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605367 5.699582 0.000000 20 C 3.598336 2.533124 1.473553 4.226102 0.000000 21 C 4.717529 3.027095 2.500914 3.716477 1.399133 22 C 5.973035 4.402163 3.771709 2.451977 2.418998 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933610 3.763208 2.452062 2.418972 25 C 4.161135 3.753899 2.487174 3.717286 1.398358 26 C 3.869688 6.254420 5.761673 10.287692 6.766975 27 C 4.877200 7.243031 6.561266 10.529269 7.377180 28 C 6.126729 8.530426 7.909935 11.864810 8.754481 29 C 6.576019 8.989371 8.553696 12.909117 9.548791 30 C 5.870219 8.219303 7.962840 12.722176 9.092858 31 C 4.531562 6.861881 6.611888 11.478693 7.764398 32 H 6.787044 7.986840 7.085080 8.883247 7.166545 33 H 5.739707 7.646842 7.230624 11.274894 8.085940 34 H 2.439524 4.188741 3.174145 7.094007 3.779777 35 H 2.120371 4.267240 4.332032 9.797815 5.703131 36 H 3.489435 1.079299 2.205187 6.597052 2.932814 37 H 4.820158 2.742003 2.723897 4.581579 2.158339 38 H 6.858708 5.066057 4.644080 2.673057 3.401435 39 H 6.184582 5.870663 4.631904 2.673274 3.401519 40 H 3.784773 4.022196 2.686915 4.590046 2.148123 41 H 4.899600 7.145155 6.289963 9.773819 6.919523 42 H 7.639157 10.054630 9.629206 13.927028 10.618567 43 H 6.511063 8.775822 8.659596 13.610903 9.864587 44 H 3.387165 5.160324 5.010088 9.858292 6.122576 45 H 2.569926 3.956485 3.547398 8.105400 4.479180 46 H 2.769311 4.791216 4.198038 8.597406 5.102100 47 H 2.685093 4.464687 4.392276 9.448347 5.588343 48 H 3.436944 5.698712 5.407162 10.257752 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070356 9.025230 7.924649 6.718111 27 C 8.701727 9.608520 9.365065 8.151022 7.068818 28 C 10.081826 10.989907 10.723912 9.488895 8.429773 29 C 10.838669 11.845704 11.705926 10.526273 9.386618 30 C 10.316420 11.422381 11.444670 10.359961 9.132596 31 C 8.962959 10.091715 10.173523 9.140100 7.882070 32 H 7.934931 8.373581 8.096598 7.338508 6.842653 33 H 9.088306 10.046656 10.107725 9.217933 8.169340 34 H 5.104246 5.995073 5.838667 4.726273 3.538421 35 H 6.797011 8.065402 8.393765 7.543025 6.170854 36 H 2.929263 4.246325 5.260331 5.271336 4.275268 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262979 9.055524 8.680463 7.413507 6.432205 42 H 11.915368 12.911655 12.743479 11.543388 10.425196 43 H 11.040868 12.198911 12.304753 11.266703 10.006844 44 H 7.076368 8.228555 8.539523 7.771687 6.543256 45 H 5.409809 6.502863 6.797652 6.086078 4.904907 46 H 6.455213 7.444985 7.325349 6.172373 4.940665 47 H 6.782778 7.941760 8.097610 7.136091 5.821969 48 H 7.837322 8.942434 8.944950 7.838057 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625063 5.611899 6.428150 7.187756 7.198986 33 H 3.166886 3.691590 4.096263 4.084709 3.606295 34 H 3.200382 3.617374 4.999688 5.880586 5.636046 35 H 2.762821 4.037545 4.989290 5.046447 4.094396 36 H 7.308990 8.318701 9.600878 10.029834 9.215960 37 H 8.331264 9.142037 10.507928 11.150871 10.504458 38 H 10.045627 10.629553 12.012698 12.838470 12.368661 39 H 8.148546 8.190940 9.476240 10.606170 10.581253 40 H 5.904592 6.138640 7.477514 8.484026 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375377 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976227 4.040813 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319627 3.649010 4.727628 5.433285 5.217085 47 H 4.007774 4.724211 5.633691 5.956779 5.404700 48 H 2.671909 3.194783 3.927234 4.236245 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434501 5.026277 4.983556 0.000000 35 H 2.828093 7.126639 4.779191 3.483163 0.000000 36 H 7.861193 8.797966 8.573814 5.229431 5.211594 37 H 9.129058 8.396028 9.261346 5.631998 6.806422 38 H 11.022555 9.126317 10.880937 7.017263 8.931439 39 H 9.437234 7.384951 9.495003 5.012490 8.081792 40 H 7.130512 6.481931 7.592220 2.756287 5.633054 41 H 3.363428 5.278313 4.255417 3.182954 4.521412 42 H 3.383810 7.965873 4.849047 6.933383 6.052598 43 H 2.132515 7.984661 4.102607 6.554028 4.562907 44 H 2.800507 5.158916 2.676936 3.644983 2.560714 45 H 4.099160 4.603027 3.783539 2.559563 3.028957 46 H 4.242056 7.415977 6.260362 2.653075 3.060131 47 H 4.428568 8.596703 6.840280 3.880965 2.513987 48 H 3.069160 7.887766 5.750832 3.754142 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317043 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282728 4.951772 4.298338 0.000000 40 H 4.744417 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814557 10.098922 7.350804 5.456066 42 H 11.091096 12.233122 13.909615 11.582261 9.502339 43 H 9.723639 11.145108 13.113328 11.540810 9.239048 44 H 6.055970 7.086919 9.032311 8.286622 6.107799 45 H 4.864939 5.513109 7.318628 6.655940 4.598920 46 H 5.798747 6.885344 8.468917 6.399671 4.061953 47 H 5.351634 6.963098 8.869824 7.555805 5.164756 48 H 6.691870 8.110825 9.929622 8.105702 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479371 5.975353 4.514474 0.000000 45 H 4.571329 7.187100 6.069808 1.770075 0.000000 46 H 3.490860 6.386952 6.050412 4.763259 4.411892 47 H 4.893539 6.869833 5.982839 4.908570 4.829298 48 H 3.558070 5.131261 4.544441 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450812242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000011 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2417 607. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 1482. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000027 0.000000657 0.000000319 2 9 0.000000409 0.000001133 0.000000556 3 9 -0.000000297 0.000000361 -0.000000168 4 8 -0.000000080 -0.000000163 -0.000000165 5 7 0.000000724 -0.000000233 -0.000000055 6 7 0.000000725 -0.000000346 0.000000541 7 7 0.000001340 -0.000000729 0.000000277 8 7 -0.000000242 0.000000031 -0.000000106 9 7 -0.000000528 -0.000002106 -0.000001227 10 6 0.000000996 -0.000000886 0.000000233 11 6 0.000000713 0.000000057 0.000000911 12 6 0.000000319 -0.000000261 0.000000412 13 6 -0.000000044 0.000000775 0.000000025 14 6 -0.000000244 0.000000440 0.000000247 15 6 -0.000000615 0.000001021 0.000000031 16 6 0.000000088 0.000000573 0.000000147 17 6 -0.000000238 0.000000232 0.000000061 18 6 -0.000000097 0.000000119 -0.000000181 19 6 -0.000000334 -0.000001861 -0.000000893 20 6 -0.000000220 -0.000000605 -0.000000297 21 6 -0.000000076 -0.000000566 -0.000000446 22 6 0.000000014 -0.000001210 -0.000000603 23 6 -0.000000466 -0.000001303 -0.000000787 24 6 -0.000000539 -0.000001149 -0.000000730 25 6 -0.000000535 -0.000000823 -0.000000551 26 6 0.000000042 0.000000556 0.000000332 27 6 -0.000000121 0.000000337 -0.000000011 28 6 -0.000000446 0.000000572 0.000000346 29 6 -0.000000000 0.000001002 0.000000271 30 6 0.000000214 0.000001094 0.000000505 31 6 0.000000039 0.000001017 0.000000621 32 1 0.000001038 -0.000001149 0.000000095 33 1 0.000000957 0.000000183 0.000000587 34 1 -0.000000098 -0.000000196 -0.000000071 35 1 -0.000000061 0.000001009 0.000000381 36 1 -0.000000012 0.000000236 0.000000112 37 1 0.000000055 -0.000000464 -0.000000137 38 1 -0.000000025 -0.000001220 -0.000000527 39 1 -0.000000679 -0.000001395 -0.000000972 40 1 -0.000000551 -0.000000599 -0.000000667 41 1 -0.000000311 0.000000078 -0.000000187 42 1 -0.000000120 0.000001110 0.000000422 43 1 0.000000251 0.000001457 0.000000734 44 1 0.000000744 0.000000524 0.000000544 45 1 0.000000614 0.000000086 0.000000383 46 1 -0.000000816 0.000000547 -0.000000270 47 1 -0.000000833 0.000001043 -0.000000044 48 1 -0.000000679 0.000001014 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000641 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 0.000000068 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= -6.82D-11 DEPred=-1.08D-10 R= 6.34D-01 Trust test= 6.34D-01 RLast= 2.36D-04 DXMaxT set to 5.12D-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 --- 0.00218 0.00277 0.00320 0.00391 0.00820 Eigenvalues --- 0.00895 0.00981 0.01386 0.01475 0.01638 Eigenvalues --- 0.01817 0.01908 0.02036 0.02121 0.02124 Eigenvalues --- 0.02176 0.02185 0.02213 0.02218 0.02224 Eigenvalues --- 0.02237 0.02239 0.02243 0.02264 0.02270 Eigenvalues --- 0.02275 0.02296 0.02298 0.02329 0.02404 Eigenvalues --- 0.02440 0.02517 0.02684 0.03274 0.04346 Eigenvalues --- 0.04653 0.04952 0.05152 0.05406 0.05521 Eigenvalues --- 0.05609 0.05973 0.06745 0.06790 0.07097 Eigenvalues --- 0.07279 0.08409 0.08563 0.09530 0.12721 Eigenvalues --- 0.15279 0.15666 0.15725 0.15972 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16032 0.16057 0.16171 0.17145 0.17346 Eigenvalues --- 0.18756 0.19332 0.20531 0.22029 0.22168 Eigenvalues --- 0.22488 0.22982 0.23236 0.23321 0.23659 Eigenvalues --- 0.24115 0.24142 0.24582 0.24834 0.24988 Eigenvalues --- 0.24997 0.25236 0.25681 0.25839 0.26475 Eigenvalues --- 0.27296 0.29088 0.29546 0.30189 0.30994 Eigenvalues --- 0.32072 0.32880 0.33967 0.34548 0.34666 Eigenvalues --- 0.34702 0.34912 0.35034 0.35284 0.35487 Eigenvalues --- 0.35538 0.35559 0.35580 0.35603 0.35628 Eigenvalues --- 0.35918 0.35952 0.36037 0.36236 0.36356 Eigenvalues --- 0.38418 0.40407 0.40603 0.42327 0.42759 Eigenvalues --- 0.43233 0.43557 0.45823 0.46091 0.46858 Eigenvalues --- 0.46953 0.47055 0.47306 0.47481 0.48003 Eigenvalues --- 0.48416 0.48765 0.49507 0.50935 0.51990 Eigenvalues --- 0.52633 0.53175 0.54018 0.55755 0.60034 Eigenvalues --- 0.64671 0.66587 1.30670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.84043280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76868 0.23132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.560162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926468 6.673994 2 9 0 -1.988329 10.819610 2.821624 3 9 0 2.368696 9.374726 -0.053919 4 8 0 1.084358 8.418124 4.471000 5 7 0 1.125691 11.198091 5.088918 6 7 0 2.144332 10.918962 5.933758 7 7 0 2.700509 12.625103 4.565925 8 7 0 -0.492537 7.381478 6.490039 9 7 0 3.769645 4.254574 11.989580 10 6 0 3.060427 11.797958 5.581542 11 6 0 1.478421 12.214591 4.284361 12 6 0 -0.101730 10.427991 5.116293 13 6 0 -0.055010 9.191340 4.180186 14 6 0 -1.351361 8.339597 4.374189 15 6 0 -1.369563 7.118393 3.444122 16 6 0 -1.478636 7.879733 5.803600 17 6 0 -2.193954 7.228468 8.034314 18 6 0 -0.874664 7.012508 7.765521 19 6 0 2.985517 4.722269 11.278219 20 6 0 0.120907 6.429462 8.682175 21 6 0 -0.114472 6.371066 10.060130 22 6 0 0.818275 5.809755 10.914033 23 6 0 2.013888 5.301513 10.396973 24 6 0 2.264310 5.361389 9.023447 25 6 0 1.322293 5.921879 8.177761 26 6 0 0.070369 9.649149 2.730453 27 6 0 1.179537 9.294252 1.966894 28 6 0 1.284297 9.733448 0.659016 29 6 0 0.321848 10.524086 0.058194 30 6 0 -0.789953 10.885361 0.808462 31 6 0 -0.892055 10.445694 2.114856 32 1 0 4.019536 11.849470 6.077701 33 1 0 0.822146 12.620275 3.528101 34 1 0 0.911354 7.972169 5.323314 35 1 0 -2.207662 8.975383 4.141058 36 1 0 -2.744229 7.002627 8.934913 37 1 0 -1.027515 6.781835 10.475325 38 1 0 0.628969 5.770609 11.980287 39 1 0 3.191480 4.967088 8.624158 40 1 0 1.510934 5.962883 7.112284 41 1 0 1.954259 8.676513 2.399715 42 1 0 0.442374 10.846403 -0.968795 43 1 0 -1.578166 11.502468 0.394361 44 1 0 -0.929909 11.080885 4.842113 45 1 0 -0.239453 10.104770 6.147348 46 1 0 -0.487761 6.499156 3.616992 47 1 0 -2.260835 6.514981 3.627517 48 1 0 -1.377745 7.428457 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799948 0.000000 5 N 5.482505 3.870528 5.596293 2.848114 0.000000 6 N 5.978565 5.174373 6.187672 3.085028 1.352515 7 N 7.666081 5.318608 5.658446 4.507730 2.188592 8 N 2.551342 5.245514 7.415057 2.763648 4.375882 9 N 9.341927 12.661176 13.161477 9.004163 10.140122 10 C 7.255814 5.836459 6.173246 4.069574 2.084640 11 C 6.630216 4.012970 5.260998 3.821424 1.343503 12 C 4.118021 2.996352 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697669 3.803864 5.594810 2.960660 5.057231 16 C 1.734487 4.218394 7.165717 2.938474 4.278410 17 C 1.718345 6.333302 9.531196 4.985962 5.954268 18 C 2.539999 6.338485 8.788805 4.082572 5.355813 19 C 8.187285 11.551221 12.265527 7.975711 9.148917 20 C 3.984752 7.620258 9.489282 4.755734 6.054826 21 C 4.699586 8.700394 10.838915 6.071739 7.039256 22 C 6.072198 9.922840 11.636528 6.956081 7.941073 23 C 6.758095 10.190831 11.222214 6.759766 7.983356 24 C 6.291536 9.291917 9.925540 5.608983 7.130503 25 C 4.977337 7.977229 8.987639 4.475257 6.117027 26 C 5.273792 2.369921 3.620821 2.360742 3.012521 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668444 29 C 7.836243 3.613972 2.350146 4.948672 5.138933 30 C 6.924443 2.343768 3.605938 4.797342 4.699978 31 C 5.611079 1.356890 4.059933 3.683567 3.671845 32 H 8.044486 6.910651 6.815160 4.792797 3.126712 33 H 6.809629 3.411785 5.075064 4.314613 2.133282 34 H 4.117646 4.772267 5.745054 0.977366 3.241521 35 H 2.847755 2.278198 6.220961 3.355115 4.117051 36 H 2.453565 7.246589 10.609805 6.048820 6.882578 37 H 4.423286 8.706660 11.363200 6.571862 7.290610 38 H 6.768760 10.780713 12.682209 7.975343 8.786084 39 H 7.115193 9.734056 9.767972 5.796407 7.455925 40 H 4.919354 7.364944 7.983163 3.631329 5.625818 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867837 4.502923 2.591051 5.991665 6.106267 43 H 7.360818 2.554630 4.506213 5.763783 5.426080 44 H 4.183492 2.295843 6.145153 3.359359 2.073678 45 H 3.538793 3.824919 6.766914 2.721653 2.044320 46 H 4.193416 4.642266 5.468439 2.623609 5.181678 47 H 3.433354 4.387887 6.569906 3.940017 5.961189 48 H 4.592862 3.471637 4.882133 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447058 6.433767 0.000000 9 N 9.150338 11.239193 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923133 0.000000 11 C 2.200591 1.319583 5.666452 11.312912 2.087823 12 C 2.440102 3.603158 3.364692 10.017021 3.477428 13 C 3.301030 4.419548 2.966893 9.999314 4.296999 14 C 4.615760 5.900845 2.476367 10.045213 5.734268 15 C 5.743698 6.938860 3.180566 10.374863 6.789087 16 C 4.730724 6.443263 1.300711 8.885527 6.000408 17 C 6.070651 8.069025 2.302828 7.749367 7.382740 18 C 5.265935 7.383800 1.381671 6.857002 6.569265 19 C 8.226169 10.372603 6.488059 1.157424 9.084223 20 C 5.639473 7.872981 2.467409 5.383526 6.861155 21 C 6.543126 8.787684 3.729533 4.825835 7.719384 22 C 7.257104 9.502118 4.874450 3.505135 8.325940 23 C 7.175864 9.386561 5.086506 2.591363 8.153981 24 C 6.359811 8.533540 4.254306 3.505570 7.342338 25 C 5.539145 7.738090 2.876185 4.826946 6.655055 26 C 4.021804 4.375259 4.426475 11.336557 4.656880 27 C 4.393919 4.490310 5.187811 11.513525 4.782465 28 C 5.474304 5.062732 6.533738 12.828745 5.625665 29 C 6.164384 5.512889 7.204709 13.912299 6.295232 30 C 5.905914 5.415585 6.681764 13.775873 6.200045 31 C 4.901800 4.864574 5.356422 12.552752 5.428503 32 H 2.098323 2.151024 6.363316 9.627835 1.081073 33 H 3.229524 2.146008 6.160070 12.258439 3.146860 34 H 3.252147 5.042272 1.918612 8.150426 4.395663 35 H 5.092261 6.131159 3.316610 10.936797 6.147738 36 H 6.945692 8.963563 3.345303 7.701515 8.242228 37 H 6.913918 9.108400 4.065499 5.629632 8.113068 38 H 8.084700 10.307673 5.830566 3.487448 9.120573 39 H 6.615102 8.680755 4.894459 3.488268 7.479003 40 H 5.133501 7.230781 2.532488 5.639868 6.228338 41 H 4.189769 4.565163 4.939097 10.715162 4.592499 42 H 7.109653 6.236672 8.277316 14.914504 7.118046 43 H 6.699432 6.080240 7.437637 14.682648 6.964963 44 H 3.266323 3.954848 4.073397 10.943976 4.121132 45 H 2.528035 4.182865 2.756412 9.188543 3.751830 46 H 5.641808 6.970851 3.005481 9.657324 6.672810 47 H 6.642235 7.926483 3.474439 10.554631 7.748799 48 H 6.090229 6.952524 4.187046 11.338844 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799095 2.544343 1.563211 0.000000 15 C 5.898156 3.918801 2.562606 1.535154 0.000000 16 C 5.462899 2.976891 2.526361 1.506948 2.481668 17 C 7.239469 4.809282 4.825169 3.916770 4.664933 18 C 6.687089 4.391055 4.274783 3.672811 4.350934 19 C 10.359550 8.947385 8.921853 8.919596 9.277995 20 C 7.392654 5.362212 5.284584 4.937098 5.489383 21 C 8.369205 6.395337 6.521597 6.142877 6.775346 22 C 9.241768 7.469157 7.585673 7.340094 7.892955 23 C 9.243451 7.657819 7.619680 7.538486 7.942980 24 C 8.369166 6.821617 6.595828 6.599879 6.886288 25 C 7.401429 5.630761 5.344805 5.240319 5.575399 26 C 3.313417 2.515640 1.525462 2.537343 2.997908 27 C 3.740102 3.584093 2.536407 3.621033 3.662578 28 C 4.397371 4.719192 3.806082 4.763614 4.651699 29 C 4.696377 5.076713 4.348454 5.118538 5.091574 30 C 4.358239 4.386370 3.844265 4.417069 4.633865 31 C 3.668093 3.103796 2.557271 3.122690 3.614678 32 H 3.131557 4.464275 5.221891 6.638351 7.639452 33 H 1.080373 2.860421 3.598918 4.874854 5.922951 34 H 4.404444 2.664631 1.930538 2.481072 3.076179 35 H 4.909196 2.737901 2.163811 1.091708 2.153264 36 H 8.162290 5.770423 5.884709 4.952553 5.661440 37 H 8.609448 6.547577 6.810306 6.305186 7.047559 38 H 10.073418 8.327037 8.544636 8.268865 8.869993 39 H 8.619438 7.278175 6.937788 7.076261 7.229385 40 H 6.861636 5.149938 4.633823 4.619379 4.804985 41 H 4.036868 3.830739 2.733548 3.865124 3.816584 42 H 5.526389 6.123676 5.431264 6.168390 6.054338 43 H 4.998194 5.062707 4.689753 5.088636 5.344593 44 H 2.719638 1.089644 2.184943 2.812691 4.224810 45 H 3.297447 1.089273 2.176718 2.737931 4.183662 46 H 6.080908 4.222874 2.784297 2.169418 1.091289 47 H 6.848287 4.710609 3.511980 2.171149 1.091836 48 H 5.884171 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598335 2.533124 1.473553 4.226102 0.000000 21 C 4.717528 3.027097 2.500914 3.716477 1.399133 22 C 5.973034 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763208 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287688 6.766974 27 C 4.877199 7.243031 6.561264 10.529262 7.377176 28 C 6.126729 8.530426 7.909933 11.864802 8.754478 29 C 6.576020 8.989374 8.553696 12.909112 9.548789 30 C 5.870221 8.219308 7.962841 12.722173 9.092858 31 C 4.531563 6.861885 6.611890 11.478692 7.764399 32 H 6.787036 7.986830 7.085065 8.883219 7.166526 33 H 5.739707 7.646855 7.230625 11.274883 8.085937 34 H 2.439523 4.188740 3.174143 7.094004 3.779775 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489435 1.079299 2.205186 6.597052 2.932814 37 H 4.820156 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673056 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784772 4.022193 2.686914 4.590047 2.148122 41 H 4.899599 7.145153 6.289960 9.773810 6.919518 42 H 7.639159 10.054633 9.629206 13.927022 10.618565 43 H 6.511066 8.775827 8.659599 13.610902 9.864588 44 H 3.387172 5.160336 5.010095 9.858296 6.122583 45 H 2.569927 3.956492 3.547402 8.105404 4.479184 46 H 2.769311 4.791213 4.198038 8.597406 5.102100 47 H 2.685092 4.464683 4.392275 9.448347 5.588343 48 H 3.436944 5.698709 5.407162 10.257751 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025227 7.924647 6.718111 27 C 8.701721 9.608513 9.365059 8.151018 7.068815 28 C 10.081821 10.989901 10.723906 9.488890 8.429770 29 C 10.838666 11.845699 11.705922 10.526270 9.386616 30 C 10.316419 11.422379 11.444668 10.359960 9.132596 31 C 8.962957 10.091713 10.173522 9.140100 7.882071 32 H 7.934903 8.373550 8.096572 7.338490 6.842639 33 H 9.088304 10.046650 10.107715 9.217922 8.169332 34 H 5.104241 5.995068 5.838664 4.726272 3.538421 35 H 6.797009 8.065401 8.393764 7.543024 6.170854 36 H 2.929267 4.246327 5.260330 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055516 8.680456 7.413502 6.432201 42 H 11.915364 12.911651 12.743474 11.543384 10.425194 43 H 11.040868 12.198910 12.304752 11.266703 10.006845 44 H 7.076371 8.228558 8.539528 7.771694 6.543263 45 H 5.409808 6.502863 6.797656 6.086086 4.904916 46 H 6.455214 7.444986 7.325349 6.172372 4.940664 47 H 6.782779 7.941761 8.097610 7.136089 5.821966 48 H 7.837322 8.942434 8.944950 7.838057 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625069 5.611905 6.428159 7.187768 7.198998 33 H 3.166859 3.691548 4.096218 4.084674 3.606276 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762823 4.037547 4.989294 5.046452 4.094400 36 H 7.308992 8.318701 9.600879 10.029838 9.215966 37 H 8.331260 9.142031 10.507922 11.150867 10.504457 38 H 10.045623 10.629545 12.012690 12.838464 12.368658 39 H 8.148546 8.190936 9.476235 10.606166 10.581252 40 H 5.904594 6.138639 7.477513 8.484025 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319626 3.649009 4.727626 5.433283 5.217083 47 H 4.007773 4.724212 5.633693 5.956781 5.404701 48 H 2.671908 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465173 0.000000 33 H 3.108786 4.161478 0.000000 34 H 4.434502 5.026267 4.983536 0.000000 35 H 2.828096 7.126637 4.779193 3.483163 0.000000 36 H 7.861198 8.797958 8.573833 5.229430 5.211595 37 H 9.129056 8.395997 9.261347 5.631991 6.806419 38 H 11.022552 9.126282 10.880932 7.017257 8.931437 39 H 9.437235 7.384939 9.494989 5.012491 8.081792 40 H 7.130514 6.481925 7.592210 2.756291 5.633054 41 H 3.363428 5.278315 4.255372 3.182952 4.521414 42 H 3.383810 7.965886 4.849013 6.933383 6.052603 43 H 2.132516 7.984675 4.102599 6.554029 4.562911 44 H 2.800506 5.158916 2.676947 3.644985 2.560716 45 H 4.099160 4.603023 3.783545 2.559565 3.028954 46 H 4.242054 7.415975 6.260339 2.653079 3.060131 47 H 4.428567 8.596700 6.840268 3.880967 2.513987 48 H 3.069157 7.887769 5.750811 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221101 8.814549 10.098913 7.350799 5.456064 42 H 11.091099 12.233118 13.909609 11.582257 9.502338 43 H 9.723646 11.145108 13.113326 11.540809 9.239049 44 H 6.055985 7.086920 9.032312 8.286629 6.107809 45 H 4.864947 5.513105 7.318626 6.655950 4.598932 46 H 5.798743 6.885346 8.468918 6.399670 4.061951 47 H 5.351628 6.963100 8.869826 7.555802 5.164751 48 H 6.691866 8.110825 9.929622 8.105700 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975349 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490861 6.386951 6.050409 4.763261 4.411894 47 H 4.893541 6.869836 5.982839 4.908572 4.829298 48 H 3.558075 5.131263 4.544438 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455641644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000011 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1530. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000016 0.000000761 0.000000284 2 9 0.000000391 0.000001121 0.000000692 3 9 -0.000000405 0.000000371 -0.000000104 4 8 -0.000000127 -0.000000063 -0.000000125 5 7 0.000000722 0.000000054 0.000000463 6 7 0.000000964 -0.000000939 -0.000000180 7 7 0.000000819 -0.000000223 0.000000719 8 7 -0.000000190 0.000000038 -0.000000036 9 7 -0.000000576 -0.000002100 -0.000001251 10 6 0.000001030 -0.000000867 0.000000347 11 6 0.000000995 -0.000000330 0.000000360 12 6 0.000000438 0.000000191 0.000000405 13 6 0.000000108 0.000000343 0.000000220 14 6 -0.000000202 0.000000647 0.000000175 15 6 -0.000000676 0.000000892 -0.000000036 16 6 -0.000000185 0.000000514 0.000000117 17 6 -0.000000089 0.000000280 0.000000065 18 6 -0.000000148 -0.000000066 -0.000000170 19 6 -0.000000121 -0.000001965 -0.000000721 20 6 -0.000000230 -0.000000528 -0.000000301 21 6 -0.000000098 -0.000000616 -0.000000361 22 6 -0.000000315 -0.000001070 -0.000000486 23 6 -0.000000425 -0.000001312 -0.000000861 24 6 -0.000000480 -0.000001149 -0.000000977 25 6 -0.000000457 -0.000000803 -0.000000601 26 6 -0.000000025 0.000000601 0.000000240 27 6 -0.000000162 0.000000351 0.000000020 28 6 -0.000000223 0.000000571 0.000000124 29 6 -0.000000062 0.000000972 0.000000326 30 6 0.000000157 0.000001145 0.000000553 31 6 0.000000131 0.000000966 0.000000492 32 1 0.000001078 -0.000001180 0.000000144 33 1 0.000000974 0.000000211 0.000000717 34 1 -0.000000178 -0.000000132 -0.000000136 35 1 -0.000000033 0.000000977 0.000000378 36 1 -0.000000009 0.000000279 0.000000113 37 1 0.000000081 -0.000000500 -0.000000146 38 1 -0.000000033 -0.000001259 -0.000000490 39 1 -0.000000622 -0.000001392 -0.000000965 40 1 -0.000000528 -0.000000609 -0.000000584 41 1 -0.000000338 0.000000070 -0.000000172 42 1 -0.000000093 0.000001101 0.000000398 43 1 0.000000262 0.000001456 0.000000756 44 1 0.000000642 0.000000465 0.000000567 45 1 0.000000523 0.000000061 0.000000350 46 1 -0.000000797 0.000000563 -0.000000256 47 1 -0.000000793 0.000001074 -0.000000056 48 1 -0.000000680 0.000001028 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 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 0.000000372 RMS 0.000000085 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= -1.55D-11 DEPred=-1.56D-11 R= 9.91D-01 Trust test= 9.91D-01 RLast= 6.01D-05 DXMaxT set to 5.12D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00274 0.00305 0.00352 0.00408 0.00810 Eigenvalues --- 0.00918 0.00984 0.01365 0.01482 0.01634 Eigenvalues --- 0.01821 0.01897 0.02013 0.02119 0.02125 Eigenvalues --- 0.02176 0.02188 0.02213 0.02220 0.02225 Eigenvalues --- 0.02230 0.02238 0.02253 0.02262 0.02267 Eigenvalues --- 0.02277 0.02297 0.02300 0.02332 0.02403 Eigenvalues --- 0.02446 0.02520 0.02656 0.03198 0.04333 Eigenvalues --- 0.04660 0.04950 0.05189 0.05431 0.05526 Eigenvalues --- 0.05612 0.05976 0.06754 0.06789 0.07042 Eigenvalues --- 0.07533 0.08192 0.08563 0.09566 0.12822 Eigenvalues --- 0.15379 0.15551 0.15743 0.15974 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16019 0.16062 0.16178 0.17153 0.17369 Eigenvalues --- 0.18868 0.19385 0.20474 0.21922 0.22030 Eigenvalues --- 0.22379 0.22965 0.23072 0.23312 0.23659 Eigenvalues --- 0.24120 0.24222 0.24569 0.24854 0.24989 Eigenvalues --- 0.24999 0.25231 0.25647 0.25853 0.26036 Eigenvalues --- 0.27541 0.29125 0.29514 0.30228 0.30943 Eigenvalues --- 0.31894 0.32869 0.33981 0.34556 0.34665 Eigenvalues --- 0.34703 0.34916 0.34973 0.35144 0.35480 Eigenvalues --- 0.35532 0.35565 0.35582 0.35601 0.35632 Eigenvalues --- 0.35915 0.35930 0.36025 0.36271 0.36339 Eigenvalues --- 0.38291 0.40246 0.40561 0.42385 0.42749 Eigenvalues --- 0.43312 0.43622 0.45743 0.46097 0.46863 Eigenvalues --- 0.46936 0.47072 0.47298 0.47411 0.47935 Eigenvalues --- 0.48298 0.48622 0.49432 0.51006 0.52004 Eigenvalues --- 0.52591 0.53175 0.54017 0.55749 0.60026 Eigenvalues --- 0.64681 0.66633 1.30671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.69708559D-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= 2.73776646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99024 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 -0.00000 0.00000 -0.00001 -0.00001 1.27259 D6 -0.83468 0.00000 0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00001 0.00001 3.11844 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000032 0.000004 NO Predicted change in Energy=-5.541516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926463 6.673985 2 9 0 -1.988307 10.819625 2.821650 3 9 0 2.368681 9.374718 -0.053938 4 8 0 1.084364 8.418094 4.470986 5 7 0 1.125704 11.198081 5.088910 6 7 0 2.144387 10.918924 5.933691 7 7 0 2.700474 12.625150 4.565927 8 7 0 -0.492536 7.381466 6.490036 9 7 0 3.769633 4.254595 11.989610 10 6 0 3.060450 11.797957 5.581485 11 6 0 1.478383 12.214629 4.284391 12 6 0 -0.101708 10.427967 5.116301 13 6 0 -0.054997 9.191324 4.180183 14 6 0 -1.351354 8.339591 4.374185 15 6 0 -1.369568 7.118392 3.444111 16 6 0 -1.478633 7.879721 5.803594 17 6 0 -2.193956 7.228463 8.034308 18 6 0 -0.874666 7.012499 7.765519 19 6 0 2.985506 4.722284 11.278243 20 6 0 0.120902 6.429459 8.682179 21 6 0 -0.114489 6.371052 10.060131 22 6 0 0.818256 5.809746 10.914040 23 6 0 2.013879 5.301522 10.396990 24 6 0 2.264314 5.361407 9.023467 25 6 0 1.322299 5.921891 8.177774 26 6 0 0.070377 9.649144 2.730454 27 6 0 1.179537 9.294242 1.966883 28 6 0 1.284290 9.733447 0.659008 29 6 0 0.321845 10.524097 0.058199 30 6 0 -0.789947 10.885378 0.808478 31 6 0 -0.892043 10.445702 2.114870 32 1 0 4.019579 11.849462 6.077605 33 1 0 0.822068 12.620342 3.528182 34 1 0 0.911361 7.972142 5.323301 35 1 0 -2.207651 8.975385 4.141058 36 1 0 -2.744233 7.002630 8.934908 37 1 0 -1.027541 6.781807 10.475320 38 1 0 0.628940 5.770593 11.980292 39 1 0 3.191493 4.967119 8.624185 40 1 0 1.510950 5.962903 7.112300 41 1 0 1.954256 8.676492 2.399693 42 1 0 0.442366 10.846420 -0.968789 43 1 0 -1.578157 11.502495 0.394387 44 1 0 -0.929895 11.080857 4.842139 45 1 0 -0.239412 10.104737 6.147356 46 1 0 -0.487774 6.499144 3.616979 47 1 0 -2.260848 6.514989 3.627502 48 1 0 -1.377745 7.428463 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918409 0.000000 3 F 8.715012 5.416651 0.000000 4 O 4.647502 4.234262 4.799952 0.000000 5 N 5.482511 3.870499 5.596296 2.848134 0.000000 6 N 5.978602 5.174343 6.187615 3.085012 1.352516 7 N 7.666083 5.318561 5.658494 4.507787 2.188592 8 N 2.551342 5.245506 7.415067 2.763653 4.375890 9 N 9.341928 12.661161 13.161511 9.004171 10.140119 10 C 7.255841 5.836418 6.173218 4.069594 2.084639 11 C 6.630203 4.012928 5.261067 3.821485 1.343503 12 C 4.118018 2.996344 5.826106 2.421319 1.449264 13 C 4.045243 2.869611 4.882174 1.407336 2.499383 14 C 2.847167 2.994436 5.875238 2.438905 3.849366 15 C 3.697666 3.803870 5.594806 2.960656 5.057234 16 C 1.734487 4.218388 7.165718 2.938476 4.278418 17 C 1.718345 6.333288 9.531200 4.985967 5.954274 18 C 2.540000 6.338474 8.788816 4.082578 5.355821 19 C 8.187286 11.551206 12.265559 7.975719 9.148916 20 C 3.984752 7.620245 9.489299 4.755741 6.054831 21 C 4.699583 8.700380 10.838936 6.071752 7.039271 22 C 6.072197 9.922826 11.636554 6.956093 7.941085 23 C 6.758096 10.190816 11.222241 6.759774 7.983357 24 C 6.291538 9.291903 9.925564 5.608983 7.130493 25 C 4.977340 7.977216 8.987658 4.475256 6.117018 26 C 5.273789 2.369921 3.620821 2.360743 3.012513 27 C 6.427623 3.618378 2.346115 2.654661 3.657123 28 C 7.590382 4.070221 1.346433 4.037487 4.668440 29 C 7.836235 3.613973 2.350146 4.948675 5.138920 30 C 6.924433 2.343768 3.605938 4.797343 4.699957 31 C 5.611071 1.356890 4.059933 3.683567 3.671824 32 H 8.044526 6.910609 6.815104 4.792807 3.126712 33 H 6.809593 3.411741 5.075201 4.314692 2.133282 34 H 4.117652 4.772264 5.745059 0.977366 3.241538 35 H 2.847753 2.278194 6.220953 3.355114 4.117045 36 H 2.453564 7.246572 10.609809 6.048826 6.882582 37 H 4.423282 8.706648 11.363220 6.571880 7.290635 38 H 6.768757 10.780698 12.682236 7.975359 8.786101 39 H 7.115196 9.734042 9.767997 5.796403 7.455907 40 H 4.919359 7.364932 7.983179 3.631318 5.625799 41 H 6.569715 4.507202 2.584487 2.261357 3.778465 42 H 8.867827 4.502923 2.591052 5.991668 6.106253 43 H 7.360805 2.554630 4.506214 5.763784 5.426055 44 H 4.183466 2.295834 6.145167 3.359360 2.073675 45 H 3.538804 3.824921 6.766913 2.721647 2.044322 46 H 4.193412 4.642273 5.468445 2.623607 5.181689 47 H 3.433351 4.387889 6.569900 3.940015 5.961191 48 H 4.592860 3.471647 4.882121 3.367351 5.264868 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447077 6.433797 0.000000 9 N 9.150347 11.239233 7.628153 0.000000 10 C 1.317543 1.358377 5.740607 9.923171 0.000000 11 C 2.200591 1.319582 5.666468 11.312929 2.087823 12 C 2.440104 3.603158 3.364679 10.016994 3.477429 13 C 3.301012 4.419568 2.966892 9.999312 4.296998 14 C 4.615758 5.900856 2.476368 10.045218 5.734273 15 C 5.743686 6.938884 3.180574 10.374886 6.789091 16 C 4.730745 6.443279 1.300710 8.885529 6.000431 17 C 6.070693 8.069036 2.302827 7.749368 7.382777 18 C 5.265969 7.383824 1.381671 6.857003 6.569304 19 C 8.226182 10.372643 6.488062 1.157424 9.084262 20 C 5.639501 7.873012 2.467410 5.383527 6.861197 21 C 6.543178 8.787721 3.729535 4.825835 7.719444 22 C 7.257148 9.502158 4.874452 3.505135 8.325999 23 C 7.175882 9.386599 5.086508 2.591364 8.154022 24 C 6.359802 8.533572 4.254307 3.505570 7.342360 25 C 5.539140 7.738119 2.876185 4.826947 6.655076 26 C 4.021764 4.375270 4.426477 11.336561 4.656856 27 C 4.393870 4.490349 5.187818 11.513544 4.782444 28 C 5.474249 5.062760 6.533744 12.828767 5.625631 29 C 6.164329 5.512887 7.204713 13.912314 6.295186 30 C 5.905866 5.415558 6.681763 13.775876 6.199996 31 C 4.901759 4.864551 5.356420 12.552750 5.428463 32 H 2.098323 2.151024 6.363354 9.627890 1.081073 33 H 3.229524 2.146008 6.160081 12.258451 3.146860 34 H 3.252146 5.042324 1.918618 8.150432 4.395692 35 H 5.092260 6.131149 3.316610 10.936798 6.147733 36 H 6.945737 8.963569 3.345303 7.701515 8.242266 37 H 6.913990 9.108440 4.065502 5.629632 8.113141 38 H 8.084756 10.307717 5.830569 3.487447 9.120642 39 H 6.615072 8.680784 4.894459 3.488269 7.479007 40 H 5.133469 7.230803 2.532487 5.639869 6.228338 41 H 4.189724 4.565229 4.939108 10.715189 4.592494 42 H 7.109596 6.236667 8.277320 14.914522 7.117996 43 H 6.699386 6.080196 7.437634 14.682646 6.964908 44 H 3.266331 3.954834 4.073370 10.943937 4.121131 45 H 2.528053 4.182861 2.756394 9.188500 3.751839 46 H 5.641797 6.970895 3.005490 9.657353 6.672825 47 H 6.642232 7.926502 3.474451 10.554664 7.748807 48 H 6.090203 6.952538 4.187052 11.338866 6.994661 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391531 1.551704 0.000000 14 C 4.799104 2.544341 1.563211 0.000000 15 C 5.898180 3.918798 2.562605 1.535153 0.000000 16 C 5.462906 2.976886 2.526362 1.506948 2.481668 17 C 7.239461 4.809272 4.825168 3.916769 4.664937 18 C 6.687095 4.391041 4.274783 3.672812 4.350943 19 C 10.359566 8.947359 8.921852 8.919601 9.278018 20 C 7.392664 5.362193 5.284582 4.937100 5.489397 21 C 8.369218 6.395325 6.521600 6.142879 6.775357 22 C 9.241782 7.469142 7.585675 7.340097 7.892969 23 C 9.243466 7.657795 7.619678 7.538490 7.943000 24 C 8.369180 6.821586 6.595822 6.599883 6.886313 25 C 7.401441 5.630731 5.344798 5.240323 5.575421 26 C 3.313444 2.515640 1.525461 2.537342 2.997909 27 C 3.740162 3.584097 2.536407 3.621032 3.662576 28 C 4.397424 4.719195 3.806082 4.763611 4.651696 29 C 4.696401 5.076715 4.348453 5.118535 5.091573 30 C 4.358233 4.386369 3.844264 4.417067 4.633866 31 C 3.668084 3.103793 2.557270 3.122688 3.614680 32 H 3.131556 4.464276 5.221885 6.638356 7.639452 33 H 1.080373 2.860418 3.598960 4.874866 5.922989 34 H 4.404492 2.664627 1.930537 2.481073 3.076180 35 H 4.909184 2.737899 2.163811 1.091708 2.153263 36 H 8.162275 5.770411 5.884708 4.952552 5.661445 37 H 8.609460 6.547575 6.810313 6.305188 7.047564 38 H 10.073433 8.327026 8.544640 8.268869 8.870005 39 H 8.619453 7.278138 6.937778 7.076265 7.229414 40 H 6.861647 5.149900 4.633811 4.619384 4.805013 41 H 4.036948 3.830745 2.733550 3.865123 3.816581 42 H 5.526412 6.123678 5.431264 6.168387 6.054336 43 H 4.998169 5.062705 4.689752 5.088634 5.344594 44 H 2.719618 1.089644 2.184941 2.812677 4.224799 45 H 3.297439 1.089273 2.176718 2.737936 4.183664 46 H 6.080952 4.222873 2.784300 2.169418 1.091289 47 H 6.848302 4.710606 3.511980 2.171148 1.091836 48 H 5.884192 4.244410 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737553 6.605367 5.699583 0.000000 20 C 3.598336 2.533124 1.473553 4.226103 0.000000 21 C 4.717529 3.027094 2.500914 3.716477 1.399133 22 C 5.973035 4.402163 3.771709 2.451977 2.418998 23 C 6.320129 5.196272 4.265651 1.433940 2.792164 24 C 5.542485 4.933610 3.763208 2.452063 2.418972 25 C 4.161135 3.753900 2.487175 3.717287 1.398357 26 C 3.869688 6.254420 5.761674 10.287693 6.766976 27 C 4.877201 7.243034 6.561271 10.529280 7.377187 28 C 6.126729 8.530427 7.909939 11.864823 8.754489 29 C 6.576018 8.989370 8.553698 12.909126 9.548795 30 C 5.870217 8.219300 7.962838 12.722176 9.092856 31 C 4.531560 6.861877 6.611885 11.478690 7.764395 32 H 6.787066 7.986885 7.085118 8.883276 7.166584 33 H 5.739705 7.646825 7.230618 11.274894 8.085936 34 H 2.439527 4.188748 3.174151 7.094010 3.779782 35 H 2.120372 4.267238 4.332031 9.797814 5.703129 36 H 3.489435 1.079299 2.205186 6.597052 2.932813 37 H 4.820157 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644080 2.673056 3.401435 39 H 6.184582 5.870664 4.631905 2.673274 3.401518 40 H 3.784773 4.022198 2.686915 4.590047 2.148122 41 H 4.899603 7.145161 6.289973 9.773837 6.919535 42 H 7.639157 10.054629 9.629208 13.927038 10.618572 43 H 6.511061 8.775816 8.659592 13.610900 9.864583 44 H 3.387149 5.160303 5.010063 9.858258 6.122547 45 H 2.569929 3.956486 3.547384 8.105362 4.479154 46 H 2.769310 4.791217 4.198048 8.597434 5.102117 47 H 2.685095 4.464690 4.392289 9.448379 5.588364 48 H 3.436944 5.698713 5.407169 10.257773 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784378 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031453 9.070358 9.025231 7.924649 6.718111 27 C 8.701736 9.608530 9.365075 8.151031 7.068825 28 C 10.081835 10.989918 10.723924 9.488906 8.429782 29 C 10.838673 11.845709 11.705933 10.526281 9.386624 30 C 10.316418 11.422379 11.444669 10.359962 9.132596 31 C 8.962954 10.091710 10.173519 9.140096 7.882067 32 H 7.934987 8.373633 8.096631 7.338522 6.842669 33 H 9.088297 10.046648 10.107723 9.217937 8.169344 34 H 5.104255 5.995080 5.838670 4.726271 3.538419 35 H 6.797007 8.065400 8.393764 7.543025 6.170855 36 H 2.929260 4.246323 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868039 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868137 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140541 1.082823 41 H 8.262994 9.055541 8.680480 7.413521 6.432216 42 H 11.915372 12.911662 12.743488 11.543398 10.425204 43 H 11.040862 12.198905 12.304749 11.266701 10.006842 44 H 7.076340 8.228525 8.539490 7.771652 6.543223 45 H 5.409789 6.502836 6.797616 6.086036 4.904868 46 H 6.455227 7.445004 7.325375 6.172402 4.940692 47 H 6.782794 7.941781 8.097639 7.136125 5.822000 48 H 7.837331 8.942447 8.944969 7.838079 6.554920 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784328 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625035 5.611865 6.428104 7.187704 7.198938 33 H 3.166927 3.691663 4.096336 4.084758 3.606311 34 H 3.200383 3.617376 4.999690 5.880588 5.636047 35 H 2.762818 4.037542 4.989286 5.046443 4.094392 36 H 7.308989 8.318703 9.600879 10.029832 9.215955 37 H 8.331266 9.142047 10.507936 11.150874 10.504455 38 H 10.045629 10.629564 12.012709 12.838475 12.368658 39 H 8.148546 8.190948 9.476252 10.606178 10.581254 40 H 5.904591 6.138645 7.477522 8.484032 8.322443 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867040 3.375376 2.163398 1.083319 44 H 2.740358 3.988583 4.921048 4.976235 4.040819 45 H 3.461034 4.488504 5.708019 6.129332 5.423662 46 H 3.319632 3.649015 4.727633 5.433290 5.217091 47 H 4.007772 4.724209 5.633687 5.956775 5.404697 48 H 2.671905 3.194776 3.927228 4.236242 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465126 0.000000 33 H 3.108808 4.161478 0.000000 34 H 4.434501 5.026292 4.983593 0.000000 35 H 2.828090 7.126635 4.779176 3.483164 0.000000 36 H 7.861188 8.798018 8.573790 5.229438 5.211592 37 H 9.129053 8.396097 9.261332 5.632010 6.806418 38 H 11.022550 9.126379 10.880925 7.017272 8.931436 39 H 9.437231 7.384947 9.495012 5.012484 8.081794 40 H 7.130510 6.481927 7.592230 2.756277 5.633056 41 H 3.363428 5.278289 4.255501 3.182958 4.521411 42 H 3.383810 7.965816 4.849095 6.933385 6.052594 43 H 2.132515 7.984611 4.102600 6.554028 4.562903 44 H 2.800509 5.158917 2.676915 3.644976 2.560700 45 H 4.099162 4.603036 3.783528 2.559552 3.028965 46 H 4.242062 7.415984 6.260402 2.653080 3.060131 47 H 4.428565 8.596707 6.840290 3.880971 2.513985 48 H 3.069161 7.887750 5.750855 3.754142 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317037 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282730 4.951771 4.298337 0.000000 40 H 4.744420 4.292371 4.950988 2.470143 0.000000 41 H 8.221110 8.814573 10.098940 7.350817 5.456074 42 H 11.091093 12.233124 13.909620 11.582273 9.502347 43 H 9.723632 11.145101 13.113320 11.540809 9.239048 44 H 6.055949 7.086896 9.032281 8.286586 6.107766 45 H 4.864940 5.513101 7.318605 6.655893 4.598877 46 H 5.798748 6.885353 8.468934 6.399705 4.061985 47 H 5.351637 6.963106 8.869843 7.555844 5.164792 48 H 6.691871 8.110830 9.929633 8.105727 5.719967 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479379 5.975362 4.514479 0.000000 45 H 4.571327 7.187102 6.069812 1.770076 0.000000 46 H 3.490865 6.386958 6.050417 4.763253 4.411891 47 H 4.893538 6.869829 5.982835 4.908556 4.829302 48 H 3.558063 5.131258 4.544443 4.417564 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298764 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449176234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2737 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 -0.000000062 0.000000655 0.000000244 2 9 0.000000082 0.000001246 0.000000581 3 9 -0.000000579 0.000000437 0.000000022 4 8 -0.000000197 0.000000169 -0.000000350 5 7 0.000000653 -0.000000891 0.000000199 6 7 0.000000461 -0.000000059 0.000000406 7 7 0.000001302 -0.000000797 0.000000447 8 7 0.000000081 -0.000000092 -0.000000213 9 7 -0.000000420 -0.000002202 -0.000001115 10 6 0.000001263 -0.000000683 0.000000111 11 6 0.000000777 0.000000161 0.000000686 12 6 0.000000658 0.000000599 0.000000466 13 6 0.000000042 0.000000158 0.000000491 14 6 -0.000000314 0.000000500 0.000000005 15 6 -0.000000814 0.000000660 -0.000000177 16 6 -0.000000331 0.000001005 0.000000394 17 6 -0.000000083 0.000000262 0.000000156 18 6 -0.000000201 0.000000133 -0.000000265 19 6 -0.000000499 -0.000001719 -0.000001119 20 6 -0.000000294 -0.000000582 -0.000000394 21 6 -0.000000044 -0.000000577 -0.000000105 22 6 -0.000000370 -0.000001031 -0.000000471 23 6 -0.000000251 -0.000001404 -0.000000767 24 6 -0.000000507 -0.000001156 -0.000000987 25 6 -0.000000351 -0.000000947 -0.000000597 26 6 0.000000369 0.000000503 0.000000209 27 6 -0.000000432 0.000000380 0.000000266 28 6 -0.000000010 0.000000556 -0.000000192 29 6 -0.000000088 0.000000934 0.000000509 30 6 0.000000018 0.000001156 0.000000565 31 6 0.000000407 0.000000936 0.000000254 32 1 0.000001026 -0.000001241 0.000000156 33 1 0.000000983 0.000000185 0.000000589 34 1 -0.000000123 -0.000000135 -0.000000079 35 1 -0.000000004 0.000000803 0.000000528 36 1 -0.000000061 0.000000158 0.000000081 37 1 0.000000073 -0.000000471 -0.000000131 38 1 -0.000000067 -0.000001230 -0.000000526 39 1 -0.000000616 -0.000001407 -0.000001009 40 1 -0.000000499 -0.000000625 -0.000000627 41 1 -0.000000299 0.000000057 -0.000000070 42 1 -0.000000062 0.000001106 0.000000382 43 1 0.000000244 0.000001469 0.000000744 44 1 0.000000793 0.000000387 0.000000755 45 1 0.000000522 -0.000000026 0.000000245 46 1 -0.000000778 0.000000588 -0.000000256 47 1 -0.000000720 0.000001106 -0.000000062 48 1 -0.000000678 0.000000964 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000126 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= 4.55D-12 DEPred=-5.54D-11 R=-8.21D-02 Trust test=-8.21D-02 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00237 0.00283 0.00316 0.00403 0.00782 Eigenvalues --- 0.00894 0.00995 0.01362 0.01469 0.01644 Eigenvalues --- 0.01819 0.01915 0.02048 0.02122 0.02125 Eigenvalues --- 0.02177 0.02184 0.02213 0.02221 0.02224 Eigenvalues --- 0.02237 0.02241 0.02246 0.02264 0.02275 Eigenvalues --- 0.02278 0.02296 0.02299 0.02333 0.02410 Eigenvalues --- 0.02439 0.02514 0.02728 0.03289 0.04349 Eigenvalues --- 0.04695 0.04945 0.05151 0.05421 0.05518 Eigenvalues --- 0.05608 0.05973 0.06731 0.06823 0.07074 Eigenvalues --- 0.07329 0.08313 0.08562 0.09545 0.12760 Eigenvalues --- 0.15202 0.15592 0.15736 0.15977 0.15990 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16024 0.16063 0.16184 0.17146 0.17349 Eigenvalues --- 0.18750 0.19408 0.20341 0.22024 0.22071 Eigenvalues --- 0.22426 0.22986 0.23145 0.23333 0.23647 Eigenvalues --- 0.24143 0.24242 0.24576 0.24832 0.24988 Eigenvalues --- 0.24996 0.25209 0.25690 0.25855 0.26469 Eigenvalues --- 0.27530 0.29117 0.29523 0.30132 0.30930 Eigenvalues --- 0.32077 0.32869 0.33988 0.34543 0.34646 Eigenvalues --- 0.34702 0.34917 0.35019 0.35212 0.35481 Eigenvalues --- 0.35536 0.35565 0.35587 0.35603 0.35635 Eigenvalues --- 0.35918 0.35965 0.36037 0.36266 0.36381 Eigenvalues --- 0.38316 0.40380 0.40660 0.42384 0.42763 Eigenvalues --- 0.43278 0.43674 0.45766 0.46097 0.46869 Eigenvalues --- 0.46996 0.47099 0.47309 0.47582 0.47964 Eigenvalues --- 0.48343 0.48681 0.49608 0.51094 0.52010 Eigenvalues --- 0.52632 0.53172 0.54002 0.55743 0.59987 Eigenvalues --- 0.64695 0.66680 1.30718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.13279865D-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: 0.60056 0.39944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 R17 2.04161 0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.466159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926469 6.673992 2 9 0 -1.988318 10.819616 2.821633 3 9 0 2.368691 9.374717 -0.053926 4 8 0 1.084363 8.418112 4.470996 5 7 0 1.125697 11.198092 5.088910 6 7 0 2.144363 10.918949 5.933716 7 7 0 2.700484 12.625141 4.565923 8 7 0 -0.492536 7.381475 6.490040 9 7 0 3.769635 4.254571 11.989591 10 6 0 3.060438 11.797968 5.581505 11 6 0 1.478394 12.214621 4.284376 12 6 0 -0.101718 10.427983 5.116297 13 6 0 -0.055002 9.191334 4.180186 14 6 0 -1.351356 8.339596 4.374189 15 6 0 -1.369563 7.118391 3.444122 16 6 0 -1.478634 7.879732 5.803601 17 6 0 -2.193955 7.228467 8.034313 18 6 0 -0.874665 7.012506 7.765522 19 6 0 2.985508 4.722266 11.278228 20 6 0 0.120904 6.429460 8.682178 21 6 0 -0.114480 6.371058 10.060132 22 6 0 0.818265 5.809746 10.914036 23 6 0 2.013881 5.301510 10.396979 24 6 0 2.264309 5.361391 9.023455 25 6 0 1.322294 5.921882 8.177766 26 6 0 0.070375 9.649147 2.730454 27 6 0 1.179539 9.294246 1.966891 28 6 0 1.284296 9.733444 0.659014 29 6 0 0.321848 10.524085 0.058195 30 6 0 -0.789949 10.885364 0.808467 31 6 0 -0.892048 10.445696 2.114861 32 1 0 4.019559 11.849478 6.077641 33 1 0 0.822095 12.620320 3.528146 34 1 0 0.911359 7.972160 5.323311 35 1 0 -2.207656 8.975385 4.141059 36 1 0 -2.744231 7.002628 8.934912 37 1 0 -1.027526 6.781822 10.475325 38 1 0 0.628954 5.770596 11.980289 39 1 0 3.191482 4.967095 8.624169 40 1 0 1.510939 5.962890 7.112291 41 1 0 1.954260 8.676504 2.399709 42 1 0 0.442372 10.846403 -0.968794 43 1 0 -1.578161 11.502474 0.394370 44 1 0 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6.333298 9.531198 4.985965 5.954276 18 C 2.539999 6.338481 8.788809 4.082575 5.355822 19 C 8.187285 11.551217 12.265540 7.975716 9.148927 20 C 3.984752 7.620254 9.489288 4.755738 6.054836 21 C 4.699585 8.700390 10.838924 6.071745 7.039271 22 C 6.072197 9.922837 11.636538 6.956087 7.941088 23 C 6.758095 10.190827 11.222224 6.759770 7.983367 24 C 6.291536 9.291913 9.925548 5.608983 7.130508 25 C 4.977338 7.977225 8.987646 4.475257 6.117032 26 C 5.273791 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590384 4.070221 1.346432 4.037484 4.668440 29 C 7.836239 3.613973 2.350146 4.948673 5.138925 30 C 6.924439 2.343768 3.605938 4.797342 4.699967 31 C 5.611076 1.356890 4.059932 3.683567 3.671834 32 H 8.044512 6.910629 6.815124 4.792803 3.126712 33 H 6.809609 3.411762 5.075149 4.314661 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241531 35 H 2.847754 2.278197 6.220957 3.355115 4.117049 36 H 2.453565 7.246584 10.609806 6.048824 6.882586 37 H 4.423284 8.706658 11.363208 6.571870 7.290629 38 H 6.768759 10.780710 12.682220 7.975351 8.786101 39 H 7.115193 9.734051 9.767980 5.796406 7.455927 40 H 4.919355 7.364939 7.983167 3.631325 5.625817 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867833 4.502923 2.591051 5.991666 6.106259 43 H 7.360813 2.554630 4.506213 5.763784 5.426067 44 H 4.183477 2.295843 6.145162 3.359359 2.073676 45 H 3.538801 3.824924 6.766912 2.721648 2.044321 46 H 4.193415 4.642270 5.468440 2.623607 5.181683 47 H 3.433352 4.387890 6.569903 3.940015 5.961191 48 H 4.592861 3.471643 4.882128 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447073 6.433788 0.000000 9 N 9.150359 11.239233 7.628151 0.000000 10 C 1.317543 1.358377 5.740599 9.923173 0.000000 11 C 2.200591 1.319582 5.666464 11.312936 2.087823 12 C 2.440103 3.603158 3.364687 10.017014 3.477429 13 C 3.301019 4.419562 2.966893 9.999314 4.297000 14 C 4.615760 5.900853 2.476367 10.045214 5.734273 15 C 5.743691 6.938876 3.180568 10.374867 6.789091 16 C 4.730738 6.443273 1.300711 8.885527 6.000423 17 C 6.070681 8.069036 2.302828 7.749367 7.382767 18 C 5.265961 7.383820 1.381671 6.857003 6.569294 19 C 8.226191 10.372642 6.488060 1.157424 9.084263 20 C 5.639499 7.873008 2.467409 5.383527 6.861189 21 C 6.543164 8.787713 3.729534 4.825835 7.719428 22 C 7.257140 9.502152 4.874451 3.505135 8.325986 23 C 7.175888 9.386597 5.086507 2.591364 8.154020 24 C 6.359821 8.533574 4.254306 3.505570 7.342368 25 C 5.539155 7.738120 2.876185 4.826946 6.655082 26 C 4.021779 4.375267 4.426476 11.336560 4.656866 27 C 4.393887 4.490334 5.187814 11.513533 4.782451 28 C 5.474269 5.062751 6.533740 12.828754 5.625644 29 C 6.164351 5.512890 7.204710 13.912305 6.295205 30 C 5.905886 5.415572 6.681764 13.775876 6.200017 31 C 4.901776 4.864563 5.356422 12.552753 5.428481 32 H 2.098323 2.151024 6.363342 9.627888 1.081073 33 H 3.229524 2.146008 6.160079 12.258459 3.146860 34 H 3.252146 5.042304 1.918616 8.150429 4.395681 35 H 5.092262 6.131155 3.316609 10.936798 6.147737 36 H 6.945726 8.963573 3.345303 7.701515 8.242258 37 H 6.913965 9.108428 4.065500 5.629632 8.113116 38 H 8.084742 10.307708 5.830567 3.487448 9.120624 39 H 6.615101 8.680789 4.894459 3.488268 7.479025 40 H 5.133496 7.230808 2.532487 5.639868 6.228354 41 H 4.189738 4.565202 4.939101 10.715172 4.592494 42 H 7.109618 6.236671 8.277317 14.914512 7.118017 43 H 6.699406 6.080217 7.437635 14.682649 6.964933 44 H 3.266328 3.954840 4.073383 10.943961 4.121131 45 H 2.528046 4.182862 2.756404 9.188527 3.751836 46 H 5.641800 6.970877 3.005483 9.657329 6.672818 47 H 6.642233 7.926496 3.474441 10.554636 7.748805 48 H 6.090215 6.952536 4.187047 11.338848 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799102 2.544343 1.563211 0.000000 15 C 5.898172 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976889 2.526361 1.506948 2.481668 17 C 7.239468 4.809280 4.825169 3.916770 4.664933 18 C 6.687097 4.391051 4.274784 3.672811 4.350935 19 C 10.359572 8.947378 8.921854 8.919597 9.278000 20 C 7.392667 5.362206 5.284584 4.937098 5.489385 21 C 8.369219 6.395335 6.521599 6.142878 6.775347 22 C 9.241785 7.469154 7.585676 7.340095 7.892957 23 C 9.243471 7.657812 7.619680 7.538487 7.942983 24 C 8.369186 6.821606 6.595826 6.599879 6.886293 25 C 7.401447 5.630751 5.344802 5.240319 5.575403 26 C 3.313434 2.515640 1.525462 2.537343 2.997910 27 C 3.740139 3.584095 2.536407 3.621032 3.662578 28 C 4.397405 4.719194 3.806082 4.763613 4.651698 29 C 4.696393 5.076715 4.348454 5.118536 5.091573 30 C 4.358239 4.386371 3.844265 4.417068 4.633865 31 C 3.668090 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221888 6.638355 7.639453 33 H 1.080373 2.860419 3.598945 4.874862 5.922976 34 H 4.404474 2.664629 1.930538 2.481073 3.076179 35 H 4.909191 2.737901 2.163812 1.091708 2.153264 36 H 8.162286 5.770421 5.884709 4.952552 5.661439 37 H 8.609459 6.547579 6.810310 6.305186 7.047559 38 H 10.073435 8.327036 8.544639 8.268866 8.869994 39 H 8.619461 7.278161 6.937784 7.076261 7.229391 40 H 6.861654 5.149923 4.633817 4.619379 4.804991 41 H 4.036916 3.830741 2.733548 3.865123 3.816583 42 H 5.526405 6.123678 5.431264 6.168388 6.054337 43 H 4.998183 5.062708 4.689753 5.088635 5.344594 44 H 2.719626 1.089644 2.184942 2.812684 4.224805 45 H 3.297442 1.089273 2.176718 2.737935 4.183663 46 H 6.080934 4.222873 2.784298 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171149 1.091836 48 H 5.884187 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226103 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433940 2.792163 24 C 5.542483 4.933609 3.763208 2.452063 2.418972 25 C 4.161134 3.753898 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761674 10.287691 6.766975 27 C 4.877200 7.243032 6.561267 10.529270 7.377181 28 C 6.126729 8.530426 7.909935 11.864811 8.754482 29 C 6.576019 8.989372 8.553696 12.909118 9.548791 30 C 5.870219 8.219305 7.962840 12.722175 9.092858 31 C 4.531562 6.861882 6.611888 11.478692 7.764398 32 H 6.787054 7.986868 7.085102 8.883272 7.166570 33 H 5.739706 7.646841 7.230625 11.274901 8.085943 34 H 2.439526 4.188745 3.174148 7.094007 3.779779 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489435 1.079299 2.205186 6.597052 2.932813 37 H 4.820156 2.742004 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644080 2.673057 3.401434 39 H 6.184581 5.870662 4.631904 2.673274 3.401518 40 H 3.784772 4.022195 2.686915 4.590047 2.148122 41 H 4.899600 7.145156 6.289965 9.773821 6.919525 42 H 7.639157 10.054631 9.629207 13.927029 10.618568 43 H 6.511064 8.775823 8.659597 13.610903 9.864586 44 H 3.387158 5.160320 5.010080 9.858281 6.122567 45 H 2.569928 3.956493 3.547396 8.105388 4.479173 46 H 2.769311 4.791213 4.198039 8.597411 5.102102 47 H 2.685093 4.464682 4.392276 9.448352 5.588346 48 H 3.436944 5.698709 5.407163 10.257756 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070356 9.025229 7.924648 6.718111 27 C 8.701728 9.608521 9.365066 8.151022 7.068819 28 C 10.081827 10.989908 10.723913 9.488896 8.429774 29 C 10.838669 11.845704 11.705927 10.526274 9.386618 30 C 10.316420 11.422380 11.444669 10.359961 9.132595 31 C 8.962958 10.091714 10.173522 9.140099 7.882070 32 H 7.934961 8.373611 8.096623 7.338527 6.842672 33 H 9.088305 10.046657 10.107730 9.217942 8.169348 34 H 5.104248 5.995073 5.838667 4.726272 3.538421 35 H 6.797009 8.065401 8.393764 7.543024 6.170854 36 H 2.929264 4.246325 5.260330 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262980 9.055526 8.680465 7.413509 6.432206 42 H 11.915368 12.911656 12.743480 11.543389 10.425197 43 H 11.040867 12.198910 12.304752 11.266702 10.006843 44 H 7.076358 8.228544 8.539512 7.771676 6.543246 45 H 5.409803 6.502854 6.797640 6.086065 4.904896 46 H 6.455215 7.444988 7.325354 6.172378 4.940670 47 H 6.782780 7.941763 8.097615 7.136097 5.821973 48 H 7.837323 8.942435 8.944954 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625049 5.611879 6.428125 7.187730 7.198964 33 H 3.166902 3.691619 4.096292 4.084728 3.606301 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762821 4.037545 4.989290 5.046448 4.094396 36 H 7.308992 8.318702 9.600879 10.029836 9.215962 37 H 8.331264 9.142038 10.507928 11.150871 10.504458 38 H 10.045627 10.629554 12.012699 12.838470 12.368660 39 H 8.148546 8.190940 9.476241 10.606170 10.581252 40 H 5.904592 6.138640 7.477515 8.484026 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921045 4.976233 4.040819 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319629 3.649011 4.727628 5.433285 5.217086 47 H 4.007774 4.724211 5.633691 5.956779 5.404700 48 H 2.671909 3.194783 3.927234 4.236245 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465146 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026282 4.983571 0.000000 35 H 2.828094 7.126638 4.779185 3.483165 0.000000 36 H 7.861195 8.798000 8.573813 5.229435 5.211594 37 H 9.129057 8.396060 9.261342 5.632000 6.806419 38 H 11.022554 9.126350 10.880936 7.017264 8.931437 39 H 9.437233 7.384965 9.495015 5.012488 8.081791 40 H 7.130512 6.481943 7.592231 2.756285 5.633054 41 H 3.363428 5.278297 4.255450 3.182954 4.521412 42 H 3.383810 7.965844 4.849066 6.933383 6.052599 43 H 2.132516 7.984639 4.102604 6.554029 4.562908 44 H 2.800511 5.158917 2.676928 3.644980 2.560709 45 H 4.099163 4.603031 3.783535 2.559556 3.028962 46 H 4.242057 7.415979 6.260377 2.653079 3.060131 47 H 4.428568 8.596704 6.840284 3.880969 2.513987 48 H 3.069160 7.887760 5.750841 3.754145 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317046 0.000000 38 H 4.708567 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814558 10.098924 7.350805 5.456067 42 H 11.091097 12.233122 13.909615 11.582262 9.502340 43 H 9.723641 11.145107 13.113326 11.540809 9.239047 44 H 6.055969 7.086909 9.032300 8.286611 6.107790 45 H 4.864949 5.513106 7.318620 6.655926 4.598908 46 H 5.798742 6.885345 8.468920 6.399678 4.061959 47 H 5.351627 6.963098 8.869827 7.555811 5.164761 48 H 6.691866 8.110825 9.929623 8.105706 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975359 4.514480 0.000000 45 H 4.571325 7.187102 6.069813 1.770076 0.000000 46 H 3.490862 6.386953 6.050413 4.763256 4.411891 47 H 4.893539 6.869833 5.982838 4.908565 4.829300 48 H 3.558071 5.131261 4.544441 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448480364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000007 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000026 0.000000733 0.000000269 2 9 0.000000425 0.000001127 0.000000644 3 9 -0.000000411 0.000000376 -0.000000105 4 8 -0.000000118 -0.000000078 -0.000000147 5 7 0.000000736 0.000000016 0.000000269 6 7 0.000000988 -0.000000837 0.000000232 7 7 0.000000850 -0.000000469 0.000000469 8 7 -0.000000164 0.000000079 -0.000000077 9 7 -0.000000382 -0.000002176 -0.000001072 10 6 0.000000921 -0.000000866 0.000000235 11 6 0.000001018 -0.000000017 0.000000520 12 6 0.000000432 0.000000089 0.000000397 13 6 0.000000007 0.000000382 0.000000213 14 6 -0.000000166 0.000000710 0.000000184 15 6 -0.000000673 0.000000859 -0.000000037 16 6 -0.000000198 0.000000450 0.000000082 17 6 -0.000000111 0.000000265 0.000000059 18 6 -0.000000178 -0.000000052 -0.000000131 19 6 -0.000000690 -0.000001661 -0.000001251 20 6 -0.000000256 -0.000000510 -0.000000297 21 6 -0.000000089 -0.000000676 -0.000000297 22 6 0.000000002 -0.000001185 -0.000000586 23 6 -0.000000261 -0.000001397 -0.000000704 24 6 -0.000000511 -0.000001179 -0.000000643 25 6 -0.000000363 -0.000000831 -0.000000580 26 6 0.000000053 0.000000527 0.000000229 27 6 -0.000000149 0.000000327 -0.000000008 28 6 -0.000000222 0.000000557 0.000000142 29 6 -0.000000042 0.000000968 0.000000330 30 6 0.000000165 0.000001165 0.000000533 31 6 -0.000000005 0.000001023 0.000000557 32 1 0.000001053 -0.000001202 0.000000134 33 1 0.000000981 0.000000215 0.000000741 34 1 -0.000000192 -0.000000132 -0.000000162 35 1 -0.000000022 0.000000988 0.000000376 36 1 -0.000000003 0.000000271 0.000000106 37 1 0.000000069 -0.000000497 -0.000000155 38 1 -0.000000047 -0.000001242 -0.000000533 39 1 -0.000000668 -0.000001360 -0.000000973 40 1 -0.000000545 -0.000000611 -0.000000615 41 1 -0.000000335 0.000000058 -0.000000165 42 1 -0.000000085 0.000001112 0.000000402 43 1 0.000000268 0.000001473 0.000000766 44 1 0.000000674 0.000000483 0.000000590 45 1 0.000000541 0.000000044 0.000000373 46 1 -0.000000797 0.000000559 -0.000000257 47 1 -0.000000797 0.000001081 -0.000000052 48 1 -0.000000676 0.000001036 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 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 0.000000283 RMS 0.000000071 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= -1.82D-11 DEPred=-3.47D-11 R= 5.25D-01 Trust test= 5.25D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00219 0.00288 0.00310 0.00403 0.00785 Eigenvalues --- 0.00855 0.00981 0.01313 0.01513 0.01633 Eigenvalues --- 0.01829 0.01897 0.02019 0.02117 0.02125 Eigenvalues --- 0.02175 0.02186 0.02211 0.02219 0.02223 Eigenvalues --- 0.02233 0.02239 0.02254 0.02262 0.02267 Eigenvalues --- 0.02282 0.02297 0.02303 0.02340 0.02390 Eigenvalues --- 0.02446 0.02518 0.02684 0.03212 0.04350 Eigenvalues --- 0.04690 0.04950 0.05161 0.05438 0.05526 Eigenvalues --- 0.05611 0.05979 0.06753 0.06946 0.07204 Eigenvalues --- 0.07628 0.08150 0.08568 0.09570 0.12859 Eigenvalues --- 0.15287 0.15477 0.15757 0.15972 0.15992 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16022 0.16065 0.16195 0.17200 0.17360 Eigenvalues --- 0.18839 0.19461 0.20399 0.21853 0.22031 Eigenvalues --- 0.22431 0.22954 0.23063 0.23345 0.23661 Eigenvalues --- 0.24155 0.24254 0.24577 0.24830 0.24985 Eigenvalues --- 0.25000 0.25185 0.25708 0.25879 0.26144 Eigenvalues --- 0.27771 0.29131 0.29520 0.30235 0.30916 Eigenvalues --- 0.32453 0.32871 0.33952 0.34552 0.34667 Eigenvalues --- 0.34703 0.34924 0.34978 0.35201 0.35475 Eigenvalues --- 0.35531 0.35565 0.35586 0.35602 0.35641 Eigenvalues --- 0.35921 0.35984 0.36049 0.36308 0.36405 Eigenvalues --- 0.38249 0.40329 0.40662 0.42374 0.42739 Eigenvalues --- 0.43322 0.43698 0.45771 0.46096 0.46851 Eigenvalues --- 0.46987 0.47094 0.47343 0.47500 0.47950 Eigenvalues --- 0.48386 0.48648 0.49582 0.51135 0.51986 Eigenvalues --- 0.52594 0.53184 0.54028 0.55755 0.59983 Eigenvalues --- 0.64684 0.66654 1.30795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.31419943D-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: 0.54574 0.45426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 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-3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.963839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926448 6.673983 2 9 0 -1.988312 10.819627 2.821643 3 9 0 2.368683 9.374715 -0.053930 4 8 0 1.084360 8.418101 4.470990 5 7 0 1.125705 11.198082 5.088911 6 7 0 2.144379 10.918930 5.933704 7 7 0 2.700488 12.625134 4.565922 8 7 0 -0.492538 7.381473 6.490039 9 7 0 3.769641 4.254604 11.989603 10 6 0 3.060451 11.797952 5.581493 11 6 0 1.478396 12.214618 4.284383 12 6 0 -0.101710 10.427974 5.116301 13 6 0 -0.055002 9.191329 4.180185 14 6 0 -1.351359 8.339595 4.374187 15 6 0 -1.369572 7.118395 3.444115 16 6 0 -1.478637 7.879725 5.803597 17 6 0 -2.193962 7.228448 8.034305 18 6 0 -0.874669 7.012498 7.765518 19 6 0 2.985512 4.722291 11.278237 20 6 0 0.120901 6.429459 8.682177 21 6 0 -0.114488 6.371052 10.060130 22 6 0 0.818259 5.809748 10.914037 23 6 0 2.013882 5.301526 10.396985 24 6 0 2.264317 5.361412 9.023462 25 6 0 1.322299 5.921894 8.177770 26 6 0 0.070374 9.649147 2.730455 27 6 0 1.179535 9.294243 1.966888 28 6 0 1.284292 9.733445 0.659012 29 6 0 0.321848 10.524095 0.058200 30 6 0 -0.789946 10.885377 0.808475 31 6 0 -0.892045 10.445703 2.114867 32 1 0 4.019578 11.849455 6.077620 33 1 0 0.822089 12.620326 3.528164 34 1 0 0.911358 7.972150 5.323306 35 1 0 -2.207656 8.975388 4.141061 36 1 0 -2.744239 7.002602 8.934901 37 1 0 -1.027541 6.781806 10.475319 38 1 0 0.628944 5.770594 11.980290 39 1 0 3.191495 4.967126 8.624179 40 1 0 1.510949 5.962907 7.112296 41 1 0 1.954253 8.676494 2.399702 42 1 0 0.442371 10.846416 -0.968788 43 1 0 -1.578155 11.502493 0.394382 44 1 0 -0.929896 11.080866 4.842139 45 1 0 -0.239416 10.104744 6.147357 46 1 0 -0.487775 6.499151 3.616981 47 1 0 -2.260849 6.514990 3.627509 48 1 0 -1.377753 7.428464 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482524 3.870508 5.596292 2.848128 0.000000 6 N 5.978610 5.174352 6.187624 3.085016 1.352515 7 N 7.666098 5.318572 5.658476 4.507772 2.188592 8 N 2.551342 5.245509 7.415061 2.763650 4.375885 9 N 9.341927 12.661162 13.161494 9.004165 10.140110 10 C 7.255851 5.836429 6.173217 4.069588 2.084640 11 C 6.630221 4.012938 5.261049 3.821470 1.343503 12 C 4.118032 2.996350 5.826105 2.421318 1.449264 13 C 4.045248 2.869613 4.882174 1.407336 2.499382 14 C 2.847167 2.994438 5.875238 2.438906 3.849367 15 C 3.697659 3.803870 5.594806 2.960657 5.057233 16 C 1.734487 4.218393 7.165717 2.938476 4.278418 17 C 1.718345 6.333300 9.531198 4.985968 5.954286 18 C 2.539999 6.338480 8.788810 4.082576 5.355823 19 C 8.187285 11.551208 12.265543 7.975713 9.148907 20 C 3.984752 7.620250 9.489290 4.755738 6.054829 21 C 4.699584 8.700386 10.838927 6.071748 7.039269 22 C 6.072197 9.922830 11.636543 6.956089 7.941080 23 C 6.758095 10.190819 11.222227 6.759768 7.983350 24 C 6.291537 9.291905 9.925550 5.608979 7.130486 25 C 4.977339 7.977219 8.987646 4.475252 6.117014 26 C 5.273794 2.369921 3.620821 2.360742 3.012513 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668438 29 C 7.836241 3.613973 2.350146 4.948672 5.138921 30 C 6.924442 2.343768 3.605938 4.797342 4.699961 31 C 5.611080 1.356890 4.059933 3.683567 3.671829 32 H 8.044534 6.910620 6.815108 4.792802 3.126712 33 H 6.809616 3.411751 5.075169 4.314673 2.133282 34 H 4.117654 4.772266 5.745055 0.977366 3.241531 35 H 2.847755 2.278199 6.220956 3.355115 4.117048 36 H 2.453565 7.246587 10.609806 6.048827 6.882598 37 H 4.423283 8.706654 11.363213 6.571876 7.290635 38 H 6.768758 10.780703 12.682225 7.975354 8.786097 39 H 7.115194 9.734043 9.767981 5.796398 7.455898 40 H 4.919357 7.364934 7.983166 3.631316 5.625794 41 H 6.569714 4.507202 2.584488 2.261353 3.778458 42 H 8.867834 4.502923 2.591051 5.991665 6.106254 43 H 7.360816 2.554630 4.506213 5.763783 5.426060 44 H 4.183486 2.295843 6.145167 3.359360 2.073676 45 H 3.538819 3.824926 6.766911 2.721646 2.044322 46 H 4.193406 4.642271 5.468438 2.623606 5.181684 47 H 3.433339 4.387892 6.569901 3.940015 5.961191 48 H 4.592853 3.471646 4.882125 3.367355 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447071 6.433787 0.000000 9 N 9.150335 11.239212 7.628151 0.000000 10 C 1.317543 1.358377 5.740598 9.923151 0.000000 11 C 2.200591 1.319582 5.666461 11.312915 2.087823 12 C 2.440103 3.603158 3.364679 10.016992 3.477429 13 C 3.301017 4.419563 2.966890 9.999307 4.296998 14 C 4.615761 5.900853 2.476368 10.045215 5.734273 15 C 5.743690 6.938877 3.180574 10.374882 6.789090 16 C 4.730744 6.443278 1.300710 8.885527 6.000429 17 C 6.070698 8.069048 2.302828 7.749367 7.382784 18 C 5.265967 7.383823 1.381671 6.857002 6.569300 19 C 8.226170 10.372624 6.488060 1.157424 9.084244 20 C 5.639496 7.873005 2.467410 5.383526 6.861189 21 C 6.543169 8.787716 3.729534 4.825834 7.719435 22 C 7.257138 9.502149 4.874451 3.505135 8.325986 23 C 7.175871 9.386583 5.086507 2.591364 8.154006 24 C 6.359795 8.533555 4.254307 3.505570 7.342344 25 C 5.539135 7.738105 2.876185 4.826946 6.655065 26 C 4.021772 4.375264 4.426475 11.336555 4.656859 27 C 4.393878 4.490335 5.187813 11.513532 4.782444 28 C 5.474258 5.062748 6.533740 12.828755 5.625633 29 C 6.164339 5.512881 7.204710 13.912303 6.295191 30 C 5.905875 5.415560 6.681763 13.775870 6.200004 31 C 4.901768 4.864554 5.356420 12.552746 5.428471 32 H 2.098323 2.151024 6.363343 9.627865 1.081073 33 H 3.229524 2.146008 6.160075 12.258439 3.146860 34 H 3.252144 5.042308 1.918616 8.150426 4.395682 35 H 5.092262 6.131152 3.316609 10.936796 6.147736 36 H 6.945746 8.963587 3.345303 7.701515 8.242278 37 H 6.913981 9.108439 4.065500 5.629632 8.113133 38 H 8.084745 10.307709 5.830567 3.487447 9.120629 39 H 6.615064 8.680761 4.894459 3.488269 7.478990 40 H 5.133467 7.230788 2.532488 5.639868 6.228328 41 H 4.189731 4.565209 4.939101 10.715174 4.592490 42 H 7.109606 6.236662 8.277317 14.914510 7.118002 43 H 6.699396 6.080202 7.437634 14.682642 6.964918 44 H 3.266329 3.954838 4.073372 10.943936 4.121131 45 H 2.528048 4.182863 2.756393 9.188499 3.751837 46 H 5.641799 6.970881 3.005491 9.657349 6.672819 47 H 6.642234 7.926497 3.474449 10.554657 7.748805 48 H 6.090211 6.952535 4.187053 11.338863 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391526 1.551704 0.000000 14 C 4.799102 2.544343 1.563211 0.000000 15 C 5.898175 3.918800 2.562606 1.535154 0.000000 16 C 5.462907 2.976889 2.526362 1.506948 2.481668 17 C 7.239476 4.809285 4.825172 3.916769 4.664930 18 C 6.687097 4.391047 4.274783 3.672812 4.350939 19 C 10.359554 8.947357 8.921847 8.919598 9.278014 20 C 7.392662 5.362196 5.284581 4.937099 5.489394 21 C 8.369217 6.395328 6.521598 6.142878 6.775353 22 C 9.241778 7.469143 7.585673 7.340095 7.892965 23 C 9.243456 7.657794 7.619675 7.538488 7.942996 24 C 8.369168 6.821586 6.595819 6.599881 6.886309 25 C 7.401433 5.630732 5.344796 5.240321 5.575417 26 C 3.313436 2.515640 1.525462 2.537342 2.997909 27 C 3.740146 3.584095 2.536407 3.621031 3.662576 28 C 4.397410 4.719195 3.806082 4.763612 4.651696 29 C 4.696393 5.076715 4.348454 5.118536 5.091573 30 C 4.358233 4.386371 3.844265 4.417068 4.633866 31 C 3.668085 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221886 6.638355 7.639451 33 H 1.080373 2.860419 3.598950 4.874863 5.922980 34 H 4.404478 2.664625 1.930537 2.481075 3.076183 35 H 4.909188 2.737902 2.163812 1.091708 2.153264 36 H 8.162295 5.770427 5.884712 4.952552 5.661436 37 H 8.609463 6.547578 6.810311 6.305186 7.047561 38 H 10.073430 8.327027 8.544638 8.268867 8.870001 39 H 8.619436 7.278136 6.937775 7.076263 7.229410 40 H 6.861636 5.149902 4.633809 4.619382 4.805008 41 H 4.036928 3.830742 2.733548 3.865122 3.816580 42 H 5.526404 6.123678 5.431264 6.168388 6.054337 43 H 4.998173 5.062707 4.689753 5.088636 5.344595 44 H 2.719624 1.089644 2.184942 2.812682 4.224804 45 H 3.297441 1.089273 2.176717 2.737936 4.183665 46 H 6.080939 4.222873 2.784298 2.169418 1.091289 47 H 6.848299 4.710608 3.511980 2.171149 1.091836 48 H 5.884188 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753898 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761674 10.287687 6.766974 27 C 4.877199 7.243033 6.561267 10.529269 7.377181 28 C 6.126728 8.530427 7.909936 11.864811 8.754483 29 C 6.576019 8.989373 8.553697 12.909116 9.548791 30 C 5.870220 8.219306 7.962840 12.722170 9.092856 31 C 4.531563 6.861884 6.611888 11.478686 7.764396 32 H 6.787062 7.986889 7.085112 8.883253 7.166572 33 H 5.739707 7.646843 7.230622 11.274883 8.085936 34 H 2.439528 4.188749 3.174149 7.094004 3.779779 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489435 1.079299 2.205186 6.597052 2.932813 37 H 4.820156 2.742003 2.723896 4.581579 2.158339 38 H 6.858707 5.066057 4.644080 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022196 2.686915 4.590047 2.148123 41 H 4.899600 7.145157 6.289966 9.773822 6.919526 42 H 7.639158 10.054632 9.629207 13.927028 10.618568 43 H 6.511065 8.775825 8.659596 13.610896 9.864584 44 H 3.387155 5.160320 5.010071 9.858258 6.122553 45 H 2.569931 3.956500 3.547391 8.105362 4.479159 46 H 2.769311 4.791210 4.198044 8.597430 5.102113 47 H 2.685092 4.464678 4.392281 9.448371 5.588356 48 H 3.436944 5.698707 5.407166 10.257769 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070354 9.025226 7.924644 6.718107 27 C 8.701730 9.608522 9.365066 8.151021 7.068817 28 C 10.081829 10.989910 10.723913 9.488895 8.429774 29 C 10.838670 11.845704 11.705926 10.526272 9.386617 30 C 10.316418 11.422378 11.444665 10.359957 9.132593 31 C 8.962956 10.091710 10.173517 9.140094 7.882066 32 H 7.934973 8.373616 8.096611 7.338503 6.842655 33 H 9.088299 10.046647 10.107715 9.217925 8.169335 34 H 5.104250 5.995075 5.838665 4.726267 3.538416 35 H 6.797006 8.065398 8.393762 7.543023 6.170854 36 H 2.929263 4.246324 5.260330 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262984 9.055530 8.680467 7.413508 6.432205 42 H 11.915369 12.911656 12.743479 11.543388 10.425197 43 H 11.040865 12.198906 12.304747 11.266698 10.006841 44 H 7.076345 8.228528 8.539491 7.771654 6.543226 45 H 5.409793 6.502839 6.797617 6.086038 4.904872 46 H 6.455224 7.445001 7.325371 6.172398 4.940687 47 H 6.782787 7.941774 8.097632 7.136118 5.821992 48 H 7.837328 8.942444 8.944966 7.838076 6.554916 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625040 5.611868 6.428109 7.187712 7.198948 33 H 3.166910 3.691636 4.096308 4.084737 3.606301 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762821 4.037544 4.989290 5.046448 4.094397 36 H 7.308994 8.318703 9.600880 10.029837 9.215964 37 H 8.331265 9.142041 10.507931 11.150872 10.504457 38 H 10.045626 10.629556 12.012701 12.838470 12.368658 39 H 8.148539 8.190937 9.476239 10.606168 10.581248 40 H 5.904587 6.138636 7.477513 8.484025 8.322439 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988583 4.921049 4.976237 4.040823 45 H 3.461034 4.488502 5.708018 6.129332 5.423663 46 H 3.319628 3.649009 4.727627 5.433285 5.217087 47 H 4.007773 4.724209 5.633689 5.956779 5.404701 48 H 2.671908 3.194780 3.927232 4.236245 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465134 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026282 4.983577 0.000000 35 H 2.828094 7.126637 4.779181 3.483166 0.000000 36 H 7.861198 8.798026 8.573816 5.229439 5.211594 37 H 9.129056 8.396084 9.261340 5.632005 6.806417 38 H 11.022550 9.126361 10.880927 7.017267 8.931434 39 H 9.437227 7.384926 9.494995 5.012480 8.081792 40 H 7.130508 6.481915 7.592217 2.756275 5.633055 41 H 3.363428 5.278288 4.255471 3.182954 4.521411 42 H 3.383810 7.965824 4.849074 6.933384 6.052599 43 H 2.132515 7.984622 4.102598 6.554029 4.562908 44 H 2.800514 5.158917 2.676924 3.644976 2.560707 45 H 4.099164 4.603033 3.783533 2.559550 3.028966 46 H 4.242058 7.415978 6.260385 2.653083 3.060131 47 H 4.428569 8.596705 6.840286 3.880973 2.513986 48 H 3.069161 7.887754 5.750846 3.754147 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708567 2.455896 0.000000 39 H 6.282727 4.951772 4.298338 0.000000 40 H 4.744416 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814564 10.098929 7.350803 5.456062 42 H 11.091098 12.233123 13.909615 11.582261 9.502339 43 H 9.723643 11.145105 13.113322 11.540804 9.239045 44 H 6.055970 7.086901 9.032284 8.286586 6.107769 45 H 4.864959 5.513104 7.318607 6.655894 4.598881 46 H 5.798739 6.885350 8.468931 6.399701 4.061980 47 H 5.351621 6.963099 8.869836 7.555836 5.164785 48 H 6.691863 8.110827 9.929630 8.105724 5.719963 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479377 5.975363 4.514483 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490859 6.386953 6.050414 4.763255 4.411891 47 H 4.893536 6.869833 5.982840 4.908563 4.829302 48 H 3.558067 5.131261 4.544443 4.417569 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450408712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2071 699. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000000746 0.000000262 2 9 0.000000323 0.000001141 0.000000692 3 9 -0.000000401 0.000000386 -0.000000094 4 8 -0.000000138 -0.000000087 -0.000000101 5 7 0.000000634 -0.000000073 0.000000486 6 7 0.000000782 -0.000000594 0.000000122 7 7 0.000001048 -0.000000398 0.000000520 8 7 -0.000000167 0.000000047 -0.000000067 9 7 -0.000000471 -0.000002173 -0.000001171 10 6 0.000000983 -0.000000870 0.000000305 11 6 0.000001036 -0.000000357 0.000000359 12 6 0.000000504 0.000000189 0.000000428 13 6 0.000000088 0.000000411 0.000000182 14 6 -0.000000209 0.000000629 0.000000166 15 6 -0.000000645 0.000000849 -0.000000067 16 6 -0.000000233 0.000000555 0.000000105 17 6 -0.000000099 0.000000284 0.000000089 18 6 -0.000000157 -0.000000045 -0.000000167 19 6 -0.000000387 -0.000001795 -0.000000971 20 6 -0.000000230 -0.000000513 -0.000000313 21 6 -0.000000081 -0.000000629 -0.000000317 22 6 -0.000000139 -0.000001110 -0.000000518 23 6 -0.000000384 -0.000001360 -0.000000748 24 6 -0.000000496 -0.000001191 -0.000000852 25 6 -0.000000419 -0.000000818 -0.000000594 26 6 -0.000000013 0.000000578 0.000000218 27 6 -0.000000218 0.000000399 0.000000051 28 6 -0.000000211 0.000000573 0.000000113 29 6 -0.000000091 0.000000966 0.000000362 30 6 0.000000122 0.000001140 0.000000551 31 6 0.000000257 0.000000904 0.000000475 32 1 0.000001040 -0.000001160 0.000000166 33 1 0.000000967 0.000000199 0.000000641 34 1 -0.000000177 -0.000000115 -0.000000162 35 1 -0.000000024 0.000000959 0.000000389 36 1 -0.000000017 0.000000251 0.000000104 37 1 0.000000084 -0.000000477 -0.000000151 38 1 -0.000000029 -0.000001236 -0.000000526 39 1 -0.000000659 -0.000001408 -0.000000973 40 1 -0.000000555 -0.000000637 -0.000000598 41 1 -0.000000318 0.000000085 -0.000000160 42 1 -0.000000087 0.000001105 0.000000394 43 1 0.000000259 0.000001447 0.000000749 44 1 0.000000673 0.000000472 0.000000590 45 1 0.000000525 0.000000053 0.000000324 46 1 -0.000000811 0.000000569 -0.000000264 47 1 -0.000000799 0.000001082 -0.000000048 48 1 -0.000000682 0.000001028 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002173 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 0.000000140 RMS 0.000000039 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= -2.00D-11 DEPred=-1.96D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00279 0.00310 0.00405 0.00692 Eigenvalues --- 0.00869 0.01000 0.01339 0.01479 0.01652 Eigenvalues --- 0.01822 0.01914 0.02018 0.02122 0.02125 Eigenvalues --- 0.02177 0.02182 0.02212 0.02219 0.02228 Eigenvalues --- 0.02238 0.02242 0.02249 0.02264 0.02271 Eigenvalues --- 0.02284 0.02296 0.02299 0.02340 0.02374 Eigenvalues --- 0.02495 0.02519 0.02686 0.03263 0.04359 Eigenvalues --- 0.04678 0.04936 0.05153 0.05436 0.05501 Eigenvalues --- 0.05608 0.05971 0.06722 0.06959 0.07050 Eigenvalues --- 0.07326 0.08219 0.08555 0.09531 0.12714 Eigenvalues --- 0.15007 0.15576 0.15764 0.15969 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16026 0.16072 0.16202 0.17150 0.17340 Eigenvalues --- 0.18716 0.19427 0.20115 0.22022 0.22080 Eigenvalues --- 0.22441 0.22984 0.23164 0.23354 0.23650 Eigenvalues --- 0.24131 0.24162 0.24602 0.24814 0.24985 Eigenvalues --- 0.24993 0.25135 0.25761 0.25903 0.26479 Eigenvalues --- 0.27647 0.29149 0.29585 0.30073 0.30926 Eigenvalues --- 0.32235 0.32875 0.33994 0.34536 0.34638 Eigenvalues --- 0.34702 0.34910 0.35011 0.35189 0.35480 Eigenvalues --- 0.35536 0.35565 0.35591 0.35603 0.35644 Eigenvalues --- 0.35907 0.35967 0.36053 0.36272 0.36444 Eigenvalues --- 0.38382 0.40588 0.40737 0.42413 0.42761 Eigenvalues --- 0.43259 0.43711 0.45793 0.46099 0.46863 Eigenvalues --- 0.47004 0.47223 0.47306 0.47631 0.47957 Eigenvalues --- 0.48398 0.48700 0.49668 0.51196 0.51979 Eigenvalues --- 0.52668 0.53208 0.53989 0.55746 0.59947 Eigenvalues --- 0.64658 0.66725 1.30778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.33456109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29794178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 -0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00000 0.00001 0.00001 1.27260 D6 -0.83469 -0.00000 0.00000 0.00001 0.00001 -0.83468 D7 -2.93360 -0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 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-3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000027 0.000004 NO Predicted change in Energy=-1.592947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926473 6.673994 2 9 0 -1.988326 10.819608 2.821626 3 9 0 2.368696 9.374723 -0.053922 4 8 0 1.084362 8.418122 4.471000 5 7 0 1.125690 11.198095 5.088915 6 7 0 2.144341 10.918961 5.933742 7 7 0 2.700493 12.625127 4.565931 8 7 0 -0.492535 7.381478 6.490040 9 7 0 3.769638 4.254561 11.989581 10 6 0 3.060426 11.797971 5.581534 11 6 0 1.478408 12.214607 4.284368 12 6 0 -0.101727 10.427990 5.116292 13 6 0 -0.055005 9.191339 4.180185 14 6 0 -1.351357 8.339596 4.374189 15 6 0 -1.369558 7.118390 3.444123 16 6 0 -1.478633 7.879734 5.803601 17 6 0 -2.193952 7.228472 8.034315 18 6 0 -0.874663 7.012509 7.765522 19 6 0 2.985511 4.722259 11.278220 20 6 0 0.120907 6.429461 8.682176 21 6 0 -0.114469 6.371074 10.060132 22 6 0 0.818277 5.809759 10.914035 23 6 0 2.013884 5.301507 10.396974 24 6 0 2.264303 5.361373 9.023446 25 6 0 1.322287 5.921867 8.177760 26 6 0 0.070372 9.649148 2.730453 27 6 0 1.179540 9.294251 1.966892 28 6 0 1.284298 9.733446 0.659015 29 6 0 0.321848 10.524083 0.058193 30 6 0 -0.789953 10.885358 0.808462 31 6 0 -0.892053 10.445692 2.114856 32 1 0 4.019538 11.849485 6.077686 33 1 0 0.822124 12.620297 3.528119 34 1 0 0.911358 7.972170 5.323315 35 1 0 -2.207658 8.975382 4.141056 36 1 0 -2.744227 7.002632 8.934914 37 1 0 -1.027507 6.781852 10.475328 38 1 0 0.628974 5.770620 11.980290 39 1 0 3.191469 4.967063 8.624157 40 1 0 1.510926 5.962865 7.112283 41 1 0 1.954263 8.676513 2.399713 42 1 0 0.442372 10.846399 -0.968797 43 1 0 -1.578166 11.502464 0.394361 44 1 0 -0.929908 11.080881 4.842115 45 1 0 -0.239447 10.104767 6.147348 46 1 0 -0.487757 6.499154 3.616995 47 1 0 -2.260831 6.514979 3.627519 48 1 0 -1.377739 7.428453 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918415 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647498 4.234263 4.799950 0.000000 5 N 5.482503 3.870523 5.596295 2.848118 0.000000 6 N 5.978570 5.174367 6.187659 3.085023 1.352516 7 N 7.666077 5.318602 5.658468 4.507747 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375886 9 N 9.341927 12.661176 13.161484 9.004166 10.140134 10 C 7.255816 5.836452 6.173247 4.069581 2.084640 11 C 6.630210 4.012964 5.261018 3.821440 1.343503 12 C 4.118017 2.996350 5.826103 2.421317 1.449264 13 C 4.045242 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994435 5.875240 2.438906 3.849365 15 C 3.697670 3.803865 5.594810 2.960659 5.057232 16 C 1.734486 4.218391 7.165717 2.938474 4.278411 17 C 1.718345 6.333298 9.531197 4.985963 5.954269 18 C 2.539999 6.338482 8.788807 4.082573 5.355816 19 C 8.187284 11.551221 12.265534 7.975714 9.148928 20 C 3.984752 7.620256 9.489285 4.755736 6.054832 21 C 4.699586 8.700389 10.838916 6.071738 7.039256 22 C 6.072198 9.922837 11.636530 6.956080 7.941076 23 C 6.758094 10.190830 11.222219 6.759768 7.983366 24 C 6.291535 9.291919 9.925547 5.608988 7.130519 25 C 4.977336 7.977231 8.987646 4.475262 6.117042 26 C 5.273791 2.369921 3.620821 2.360742 3.012520 27 C 6.427624 3.618378 2.346115 2.654659 3.657123 28 C 7.590385 4.070221 1.346432 4.037485 4.668444 29 C 7.836240 3.613972 2.350146 4.948673 5.138932 30 C 6.924439 2.343768 3.605938 4.797343 4.699976 31 C 5.611076 1.356890 4.059933 3.683567 3.671842 32 H 8.044490 6.910644 6.815155 4.792802 3.126713 33 H 6.809619 3.411779 5.075101 4.314634 2.133282 34 H 4.117647 4.772266 5.745056 0.977366 3.241524 35 H 2.847754 2.278196 6.220959 3.355115 4.117050 36 H 2.453565 7.246585 10.609806 6.048821 6.882579 37 H 4.423287 8.706653 11.363198 6.571858 7.290604 38 H 6.768760 10.780708 12.682209 7.975342 8.786084 39 H 7.115191 9.734060 9.767982 5.796415 7.455947 40 H 4.919352 7.364948 7.983172 3.631339 5.625839 41 H 6.569714 4.507202 2.584488 2.261354 3.778454 42 H 8.867833 4.502923 2.591051 5.991666 6.106266 43 H 7.360813 2.554630 4.506213 5.763784 5.426077 44 H 4.183484 2.295841 6.145155 3.359359 2.073677 45 H 3.538791 3.824918 6.766914 2.721651 2.044321 46 H 4.193417 4.642267 5.468441 2.623609 5.181680 47 H 3.433356 4.387887 6.569906 3.940017 5.961190 48 H 4.592863 3.471640 4.882131 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447063 6.433777 0.000000 9 N 9.150355 11.239218 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923159 0.000000 11 C 2.200591 1.319582 5.666458 11.312930 2.087823 12 C 2.440102 3.603159 3.364691 10.017025 3.477428 13 C 3.301025 4.419556 2.966893 9.999316 4.297001 14 C 4.615759 5.900850 2.476366 10.045212 5.734271 15 C 5.743695 6.938871 3.180565 10.374859 6.789091 16 C 4.730727 6.443267 1.300711 8.885526 6.000412 17 C 6.070659 8.069025 2.302828 7.749366 7.382746 18 C 5.265944 7.383807 1.381671 6.857002 6.569275 19 C 8.226185 10.372627 6.488059 1.157424 9.084247 20 C 5.639484 7.872993 2.467409 5.383526 6.861170 21 C 6.543133 8.787687 3.729532 4.825835 7.719392 22 C 7.257114 9.502126 4.874449 3.505135 8.325952 23 C 7.175880 9.386581 5.086506 2.591364 8.154003 24 C 6.359831 8.533571 4.254307 3.505570 7.342368 25 C 5.539164 7.738118 2.876186 4.826946 6.655082 26 C 4.021795 4.375268 4.426476 11.336560 4.656879 27 C 4.393907 4.490327 5.187813 11.513530 4.782465 28 C 5.474292 5.062749 6.533739 12.828750 5.625663 29 C 6.164373 5.512898 7.204710 13.912303 6.295228 30 C 5.905905 5.415587 6.681764 13.775876 6.200039 31 C 4.901791 4.864575 5.356422 12.552754 5.428498 32 H 2.098323 2.151024 6.363327 9.627867 1.081073 33 H 3.229524 2.146008 6.160075 12.258455 3.146860 34 H 3.252145 5.042286 1.918614 8.150428 4.395671 35 H 5.092261 6.131159 3.316610 10.936798 6.147738 36 H 6.945701 8.963562 3.345303 7.701514 8.242235 37 H 6.913920 9.108393 4.065497 5.629632 8.113068 38 H 8.084707 10.307676 5.830565 3.487448 9.120581 39 H 6.615127 8.680795 4.894460 3.488268 7.479039 40 H 5.133524 7.230818 2.532490 5.639868 6.228371 41 H 4.189757 4.565185 4.939100 10.715167 4.592502 42 H 7.109642 6.236682 8.277317 14.914509 7.118042 43 H 6.699424 6.080238 7.437635 14.682650 6.964956 44 H 3.266325 3.954844 4.073394 10.943978 4.121131 45 H 2.528040 4.182863 2.756410 9.188545 3.751832 46 H 5.641804 6.970866 3.005479 9.657319 6.672816 47 H 6.642233 7.926492 3.474438 10.554626 7.748803 48 H 6.090223 6.952534 4.187045 11.338840 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976889 2.526361 1.506948 2.481668 17 C 7.239466 4.809280 4.825169 3.916770 4.664933 18 C 6.687092 4.391054 4.274784 3.672811 4.350933 19 C 10.359566 8.947388 8.921855 8.919596 9.277992 20 C 7.392661 5.362213 5.284585 4.937097 5.489381 21 C 8.369205 6.395333 6.521595 6.142876 6.775345 22 C 9.241771 7.469155 7.585672 7.340093 7.892953 23 C 9.243465 7.657822 7.619682 7.538486 7.942976 24 C 8.369188 6.821624 6.595832 6.599879 6.886284 25 C 7.401450 5.630768 5.344810 5.240319 5.575394 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740120 3.584094 2.536407 3.621033 3.662579 28 C 4.397389 4.719193 3.806082 4.763613 4.651698 29 C 4.696388 5.076714 4.348453 5.118537 5.091573 30 C 4.358244 4.386370 3.844264 4.417068 4.633864 31 C 3.668096 3.103795 2.557271 3.122688 3.614678 32 H 3.131557 4.464275 5.221892 6.638353 7.639455 33 H 1.080373 2.860421 3.598931 4.874859 5.922964 34 H 4.404456 2.664630 1.930538 2.481073 3.076180 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162286 5.770421 5.884709 4.952553 5.661440 37 H 8.609438 6.547568 6.810301 6.305184 7.047559 38 H 10.073416 8.327033 8.544634 8.268864 8.869992 39 H 8.619469 7.278185 6.937794 7.076261 7.229379 40 H 6.861665 5.149949 4.633830 4.619380 4.804979 41 H 4.036889 3.830740 2.733548 3.865124 3.816585 42 H 5.526401 6.123677 5.431264 6.168389 6.054337 43 H 4.998194 5.062707 4.689753 5.088635 5.344592 44 H 2.719633 1.089644 2.184943 2.812688 4.224808 45 H 3.297445 1.089273 2.176718 2.737931 4.183661 46 H 6.080921 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171148 1.091836 48 H 5.884180 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287691 6.766975 27 C 4.877200 7.243032 6.561265 10.529267 7.377179 28 C 6.126729 8.530426 7.909934 11.864807 8.754480 29 C 6.576019 8.989373 8.553696 12.909115 9.548790 30 C 5.870219 8.219305 7.962840 12.722175 9.092858 31 C 4.531562 6.861883 6.611888 11.478694 7.764399 32 H 6.787042 7.986840 7.085078 8.883249 7.166544 33 H 5.739707 7.646848 7.230626 11.274897 8.085942 34 H 2.439524 4.188742 3.174145 7.094006 3.779777 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742008 2.723896 4.581580 2.158339 38 H 6.858707 5.066060 4.644080 2.673057 3.401434 39 H 6.184581 5.870659 4.631903 2.673274 3.401518 40 H 3.784772 4.022191 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289963 9.773816 6.919522 42 H 7.639158 10.054631 9.629206 13.927026 10.618567 43 H 6.511064 8.775824 8.659597 13.610904 9.864587 44 H 3.387166 5.160330 5.010091 9.858297 6.122580 45 H 2.569926 3.956490 3.547400 8.105405 4.479183 46 H 2.769311 4.791213 4.198036 8.597401 5.102097 47 H 2.685093 4.464683 4.392274 9.448342 5.588341 48 H 3.436944 5.698709 5.407161 10.257748 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070352 9.025229 7.924652 6.718116 27 C 8.701721 9.608514 9.365063 8.151024 7.068821 28 C 10.081821 10.989902 10.723909 9.488896 8.429776 29 C 10.838664 11.845699 11.705925 10.526275 9.386621 30 C 10.316416 11.422377 11.444669 10.359964 9.132599 31 C 8.962955 10.091711 10.173523 9.140103 7.882075 32 H 7.934915 8.373567 8.096599 7.338525 6.842670 33 H 9.088299 10.046651 10.107727 9.217943 8.169351 34 H 5.104240 5.995067 5.838665 4.726276 3.538427 35 H 6.797008 8.065400 8.393764 7.543025 6.170855 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055518 8.680461 7.413509 6.432208 42 H 11.915363 12.911651 12.743477 11.543390 10.425199 43 H 11.040865 12.198908 12.304753 11.266706 10.006848 44 H 7.076364 8.228553 8.539528 7.771698 6.543267 45 H 5.409803 6.502859 6.797656 6.086090 4.904921 46 H 6.455213 7.444984 7.325345 6.172366 4.940658 47 H 6.782779 7.941760 8.097606 7.136083 5.821960 48 H 7.837321 8.942432 8.944947 7.838052 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611901 6.428154 7.187761 7.198991 33 H 3.166880 3.691579 4.096251 4.084701 3.606292 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308992 8.318702 9.600879 10.029836 9.215963 37 H 8.331255 9.142028 10.507919 11.150863 10.504451 38 H 10.045621 10.629545 12.012690 12.838463 12.368655 39 H 8.148553 8.190945 9.476245 10.606175 10.581258 40 H 5.904601 6.138648 7.477521 8.484032 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319628 3.649011 4.727629 5.433285 5.217084 47 H 4.007774 4.724213 5.633692 5.956780 5.404699 48 H 2.671909 3.194785 3.927235 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026274 4.983551 0.000000 35 H 2.828094 7.126638 4.779192 3.483164 0.000000 36 H 7.861196 8.797969 8.573824 5.229432 5.211595 37 H 9.129050 8.396001 9.261333 5.631988 6.806418 38 H 11.022549 9.126295 10.880927 7.017255 8.931436 39 H 9.437241 7.384981 9.495019 5.012497 8.081793 40 H 7.130520 6.481962 7.592238 2.756301 5.633055 41 H 3.363428 5.278314 4.255405 3.182954 4.521414 42 H 3.383810 7.965878 4.849039 6.933384 6.052600 43 H 2.132516 7.984667 4.102607 6.554029 4.562908 44 H 2.800506 5.158916 2.676939 3.644983 2.560713 45 H 4.099160 4.603026 3.783541 2.559562 3.028956 46 H 4.242056 7.415979 6.260358 2.653079 3.060131 47 H 4.428567 8.596703 6.840277 3.880968 2.513987 48 H 3.069159 7.887768 5.750827 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814547 10.098913 7.350810 5.456075 42 H 11.091098 12.233114 13.909608 11.582266 9.502345 43 H 9.723643 11.145102 13.113323 11.540816 9.239054 44 H 6.055979 7.086908 9.032305 8.286638 6.107817 45 H 4.864946 5.513095 7.318620 6.655958 4.598941 46 H 5.798743 6.885345 8.468917 6.399662 4.061943 47 H 5.351628 6.963103 8.869827 7.555793 5.164742 48 H 6.691867 8.110825 9.929621 8.105695 5.719937 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490863 6.386952 6.050411 4.763259 4.411892 47 H 4.893542 6.869834 5.982837 4.908569 4.829297 48 H 3.558074 5.131262 4.544439 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450743972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000011 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3315 1945. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 -0.000000216 0.000000739 0.000000307 2 9 0.000000386 0.000001138 0.000000634 3 9 -0.000000470 0.000000385 -0.000000048 4 8 -0.000000119 0.000000054 -0.000000262 5 7 0.000000886 -0.000000183 0.000000107 6 7 0.000000999 -0.000000827 0.000000529 7 7 0.000000735 -0.000000732 0.000000319 8 7 -0.000000207 0.000000065 0.000000021 9 7 -0.000000519 -0.000002087 -0.000001206 10 6 0.000000861 -0.000000777 0.000000112 11 6 0.000001057 0.000000413 0.000000665 12 6 0.000000478 0.000000175 0.000000365 13 6 -0.000000033 0.000000114 0.000000312 14 6 -0.000000134 0.000000823 0.000000116 15 6 -0.000000698 0.000000845 -0.000000018 16 6 -0.000000044 0.000000364 0.000000183 17 6 -0.000000011 0.000000199 0.000000014 18 6 -0.000000130 -0.000000019 -0.000000210 19 6 -0.000000257 -0.000001926 -0.000000834 20 6 -0.000000280 -0.000000499 -0.000000286 21 6 -0.000000124 -0.000000675 -0.000000413 22 6 -0.000000298 -0.000001078 -0.000000512 23 6 -0.000000308 -0.000001355 -0.000000840 24 6 -0.000000468 -0.000001153 -0.000000877 25 6 -0.000000460 -0.000000755 -0.000000597 26 6 0.000000084 0.000000522 0.000000287 27 6 -0.000000029 0.000000282 -0.000000088 28 6 -0.000000194 0.000000596 0.000000026 29 6 -0.000000025 0.000000932 0.000000386 30 6 0.000000201 0.000001167 0.000000517 31 6 -0.000000136 0.000001158 0.000000428 32 1 0.000001043 -0.000001244 0.000000128 33 1 0.000000990 0.000000165 0.000000775 34 1 -0.000000227 -0.000000198 -0.000000115 35 1 -0.000000031 0.000000997 0.000000370 36 1 -0.000000017 0.000000293 0.000000082 37 1 0.000000102 -0.000000530 -0.000000153 38 1 -0.000000033 -0.000001273 -0.000000467 39 1 -0.000000622 -0.000001352 -0.000000951 40 1 -0.000000524 -0.000000597 -0.000000568 41 1 -0.000000329 0.000000031 -0.000000141 42 1 -0.000000083 0.000001098 0.000000418 43 1 0.000000278 0.000001456 0.000000789 44 1 0.000000623 0.000000472 0.000000594 45 1 0.000000540 0.000000079 0.000000427 46 1 -0.000000767 0.000000557 -0.000000242 47 1 -0.000000791 0.000001083 -0.000000052 48 1 -0.000000678 0.000001057 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002087 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 0.000000427 RMS 0.000000105 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= 7.32D-11 DEPred=-1.59D-11 R=-4.60D+00 Trust test=-4.60D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00283 0.00329 0.00414 0.00788 Eigenvalues --- 0.00845 0.01017 0.01287 0.01535 0.01648 Eigenvalues --- 0.01832 0.01911 0.02037 0.02121 0.02125 Eigenvalues --- 0.02176 0.02185 0.02213 0.02221 0.02229 Eigenvalues --- 0.02234 0.02239 0.02256 0.02264 0.02273 Eigenvalues --- 0.02285 0.02297 0.02302 0.02346 0.02400 Eigenvalues --- 0.02448 0.02529 0.02754 0.03218 0.04331 Eigenvalues --- 0.04674 0.04960 0.05176 0.05438 0.05521 Eigenvalues --- 0.05610 0.05982 0.06748 0.06979 0.07336 Eigenvalues --- 0.07693 0.08177 0.08567 0.09580 0.12799 Eigenvalues --- 0.15269 0.15490 0.15779 0.15967 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16071 0.16213 0.17199 0.17427 Eigenvalues --- 0.18700 0.19339 0.20497 0.21854 0.22031 Eigenvalues --- 0.22564 0.22976 0.23106 0.23335 0.23675 Eigenvalues --- 0.24123 0.24171 0.24601 0.24815 0.24979 Eigenvalues --- 0.25002 0.25157 0.25763 0.25902 0.26072 Eigenvalues --- 0.27822 0.29140 0.29597 0.30218 0.30972 Eigenvalues --- 0.32406 0.32886 0.33971 0.34562 0.34664 Eigenvalues --- 0.34707 0.34900 0.34909 0.35148 0.35482 Eigenvalues --- 0.35531 0.35568 0.35584 0.35605 0.35649 Eigenvalues --- 0.35910 0.35972 0.36056 0.36331 0.36443 Eigenvalues --- 0.38286 0.40299 0.40682 0.42453 0.42762 Eigenvalues --- 0.43343 0.43790 0.45779 0.46102 0.46850 Eigenvalues --- 0.47018 0.47199 0.47406 0.47626 0.47874 Eigenvalues --- 0.48422 0.48634 0.49696 0.51318 0.51971 Eigenvalues --- 0.52597 0.53207 0.54048 0.55744 0.59984 Eigenvalues --- 0.64587 0.66668 1.30825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.31096183D-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= 2.32042163D-03 Quartic linear search produced a step of -0.91704. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 0.00000 2.88270 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 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1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.919283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926454 6.673988 2 9 0 -1.988311 10.819621 2.821639 3 9 0 2.368692 9.374711 -0.053925 4 8 0 1.084361 8.418103 4.470996 5 7 0 1.125703 11.198091 5.088905 6 7 0 2.144380 10.918943 5.933696 7 7 0 2.700476 12.625153 4.565916 8 7 0 -0.492537 7.381477 6.490043 9 7 0 3.769635 4.254580 11.989596 10 6 0 3.060446 11.797971 5.581484 11 6 0 1.478386 12.214630 4.284378 12 6 0 -0.101711 10.427978 5.116300 13 6 0 -0.055000 9.191331 4.180188 14 6 0 -1.351358 8.339598 4.374191 15 6 0 -1.369571 7.118396 3.444120 16 6 0 -1.478635 7.879730 5.803601 17 6 0 -2.193960 7.228454 8.034309 18 6 0 -0.874668 7.012501 7.765522 19 6 0 2.985508 4.722273 11.278232 20 6 0 0.120902 6.429458 8.682179 21 6 0 -0.114486 6.371051 10.060132 22 6 0 0.818260 5.809742 10.914037 23 6 0 2.013880 5.301514 10.396983 24 6 0 2.264312 5.361400 9.023459 25 6 0 1.322296 5.921888 8.177769 26 6 0 0.070378 9.649145 2.730457 27 6 0 1.179541 9.294242 1.966892 28 6 0 1.284298 9.733441 0.659015 29 6 0 0.321852 10.524086 0.058199 30 6 0 -0.789944 10.885367 0.808472 31 6 0 -0.892043 10.445698 2.114865 32 1 0 4.019573 11.849479 6.077609 33 1 0 0.822076 12.620335 3.528160 34 1 0 0.911359 7.972155 5.323313 35 1 0 -2.207654 8.975392 4.141064 36 1 0 -2.744237 7.002607 8.934906 37 1 0 -1.027535 6.781809 10.475323 38 1 0 0.628947 5.770588 11.980290 39 1 0 3.191488 4.967110 8.624174 40 1 0 1.510944 5.962900 7.112295 41 1 0 1.954260 8.676497 2.399709 42 1 0 0.442377 10.846404 -0.968790 43 1 0 -1.578153 11.502480 0.394375 44 1 0 -0.929898 11.080867 4.842136 45 1 0 -0.239415 10.104752 6.147356 46 1 0 -0.487775 6.499152 3.616986 47 1 0 -2.260849 6.514992 3.627515 48 1 0 -1.377752 7.428465 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482526 3.870506 5.596288 2.848131 0.000000 6 N 5.978614 5.174350 6.187614 3.085017 1.352515 7 N 7.666099 5.318569 5.658478 4.507782 2.188592 8 N 2.551342 5.245509 7.415060 2.763648 4.375891 9 N 9.341927 12.661167 13.161489 9.004164 10.140131 10 C 7.255854 5.836426 6.173212 4.069594 2.084640 11 C 6.630220 4.012935 5.261050 3.821478 1.343503 12 C 4.118033 2.996350 5.826103 2.421318 1.449264 13 C 4.045248 2.869612 4.882174 1.407336 2.499382 14 C 2.847167 2.994435 5.875239 2.438906 3.849367 15 C 3.697659 3.803864 5.594809 2.960658 5.057234 16 C 1.734487 4.218392 7.165717 2.938475 4.278421 17 C 1.718345 6.333301 9.531198 4.985966 5.954291 18 C 2.539999 6.338481 8.788809 4.082575 5.355830 19 C 8.187285 11.551212 12.265538 7.975713 9.148927 20 C 3.984752 7.620252 9.489288 4.755737 6.054841 21 C 4.699585 8.700389 10.838925 6.071746 7.039280 22 C 6.072198 9.922834 11.636539 6.956087 7.941095 23 C 6.758095 10.190823 11.222223 6.759767 7.983367 24 C 6.291536 9.291908 9.925546 5.608978 7.130505 25 C 4.977338 7.977220 8.987643 4.475252 6.117029 26 C 5.273795 2.369921 3.620821 2.360742 3.012511 27 C 6.427626 3.618378 2.346115 2.654658 3.657117 28 C 7.590386 4.070221 1.346432 4.037484 4.668434 29 C 7.836242 3.613973 2.350146 4.948672 5.138917 30 C 6.924442 2.343768 3.605938 4.797342 4.699958 31 C 5.611081 1.356890 4.059932 3.683567 3.671826 32 H 8.044538 6.910617 6.815101 4.792809 3.126712 33 H 6.809613 3.411747 5.075177 4.314682 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241535 35 H 2.847756 2.278195 6.220959 3.355114 4.117045 36 H 2.453565 7.246589 10.609806 6.048826 6.882603 37 H 4.423285 8.706658 11.363211 6.571873 7.290643 38 H 6.768759 10.780708 12.682222 7.975352 8.786110 39 H 7.115193 9.734045 9.767976 5.796398 7.455919 40 H 4.919355 7.364934 7.983163 3.631316 5.625810 41 H 6.569715 4.507202 2.584488 2.261353 3.778455 42 H 8.867835 4.502923 2.591051 5.991666 6.106250 43 H 7.360816 2.554630 4.506213 5.763783 5.426058 44 H 4.183484 2.295843 6.145166 3.359360 2.073675 45 H 3.538821 3.824928 6.766910 2.721646 2.044322 46 H 4.193406 4.642266 5.468439 2.623608 5.181687 47 H 3.433339 4.387886 6.569904 3.940016 5.961192 48 H 4.592854 3.471638 4.882130 3.367357 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447079 6.433796 0.000000 9 N 9.150361 11.239244 7.628151 0.000000 10 C 1.317543 1.358377 5.740608 9.923185 0.000000 11 C 2.200591 1.319582 5.666468 11.312940 2.087823 12 C 2.440103 3.603158 3.364682 10.017004 3.477429 13 C 3.301016 4.419567 2.966890 9.999310 4.297000 14 C 4.615762 5.900856 2.476368 10.045215 5.734275 15 C 5.743692 6.938882 3.180573 10.374876 6.789094 16 C 4.730748 6.443281 1.300711 8.885527 6.000434 17 C 6.070707 8.069053 2.302828 7.749367 7.382792 18 C 5.265978 7.383833 1.381671 6.857002 6.569312 19 C 8.226195 10.372654 6.488060 1.157424 9.084275 20 C 5.639512 7.873021 2.467410 5.383526 6.861207 21 C 6.543185 8.787730 3.729534 4.825835 7.719452 22 C 7.257157 9.502169 4.874451 3.505135 8.326008 23 C 7.175895 9.386609 5.086507 2.591364 8.154034 24 C 6.359819 8.533582 4.254307 3.505570 7.342374 25 C 5.539156 7.738128 2.876185 4.826946 6.655089 26 C 4.021767 4.375266 4.426474 11.336556 4.656857 27 C 4.393870 4.490338 5.187813 11.513530 4.782440 28 C 5.474249 5.062749 6.533739 12.828752 5.625627 29 C 6.164332 5.512880 7.204709 13.912302 6.295186 30 C 5.905870 5.415558 6.681762 13.775872 6.199999 31 C 4.901764 4.864552 5.356420 12.552749 5.428468 32 H 2.098323 2.151024 6.363354 9.627905 1.081073 33 H 3.229524 2.146008 6.160080 12.258461 3.146860 34 H 3.252148 5.042319 1.918614 8.150426 4.395690 35 H 5.092261 6.131150 3.316609 10.936797 6.147735 36 H 6.945756 8.963593 3.345303 7.701514 8.242287 37 H 6.913993 9.108448 4.065500 5.629632 8.113146 38 H 8.084763 10.307727 5.830567 3.487447 9.120650 39 H 6.615091 8.680794 4.894459 3.488268 7.479024 40 H 5.133488 7.230812 2.532488 5.639868 6.228353 41 H 4.189722 4.565214 4.939101 10.715170 4.592487 42 H 7.109598 6.236660 8.277316 14.914509 7.117995 43 H 6.699391 6.080199 7.437633 14.682645 6.964913 44 H 3.266329 3.954837 4.073373 10.943948 4.121131 45 H 2.528050 4.182862 2.756398 9.188513 3.751838 46 H 5.641802 6.970889 3.005490 9.657341 6.672826 47 H 6.642236 7.926500 3.474448 10.554649 7.748809 48 H 6.090211 6.952538 4.187052 11.338857 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391528 1.551704 0.000000 14 C 4.799103 2.544342 1.563211 0.000000 15 C 5.898177 3.918800 2.562606 1.535154 0.000000 16 C 5.462909 2.976890 2.526362 1.506948 2.481668 17 C 7.239479 4.809287 4.825172 3.916770 4.664930 18 C 6.687104 4.391051 4.274783 3.672811 4.350938 19 C 10.359577 8.947369 8.921850 8.919598 9.278009 20 C 7.392674 5.362203 5.284582 4.937099 5.489391 21 C 8.369228 6.395334 6.521599 6.142878 6.775351 22 C 9.241793 7.469151 7.585674 7.340096 7.892962 23 C 9.243476 7.657804 7.619677 7.538488 7.942991 24 C 8.369189 6.821596 6.595821 6.599880 6.886303 25 C 7.401450 5.630741 5.344798 5.240320 5.575412 26 C 3.313438 2.515640 1.525462 2.537342 2.997909 27 C 3.740149 3.584094 2.536407 3.621033 3.662578 28 C 4.397411 4.719194 3.806082 4.763613 4.651697 29 C 4.696392 5.076715 4.348454 5.118536 5.091571 30 C 4.358231 4.386371 3.844265 4.417067 4.633862 31 C 3.668084 3.103796 2.557271 3.122688 3.614676 32 H 3.131557 4.464276 5.221888 6.638358 7.639456 33 H 1.080373 2.860419 3.598954 4.874863 5.922981 34 H 4.404486 2.664626 1.930537 2.481075 3.076185 35 H 4.909185 2.737899 2.163811 1.091708 2.153264 36 H 8.162299 5.770430 5.884713 4.952552 5.661435 37 H 8.609470 6.547582 6.810312 6.305187 7.047560 38 H 10.073445 8.327035 8.544639 8.268867 8.869998 39 H 8.619461 7.278147 6.937777 7.076262 7.229403 40 H 6.861654 5.149910 4.633810 4.619380 4.805003 41 H 4.036932 3.830740 2.733548 3.865124 3.816585 42 H 5.526403 6.123678 5.431264 6.168388 6.054335 43 H 4.998171 5.062708 4.689753 5.088634 5.344590 44 H 2.719622 1.089644 2.184942 2.812678 4.224800 45 H 3.297440 1.089273 2.176718 2.737938 4.183666 46 H 6.080944 4.222874 2.784298 2.169418 1.091289 47 H 6.848300 4.710608 3.511980 2.171149 1.091836 48 H 5.884189 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753898 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761674 10.287688 6.766974 27 C 4.877200 7.243033 6.561267 10.529267 7.377180 28 C 6.126729 8.530428 7.909935 11.864809 8.754481 29 C 6.576019 8.989374 8.553696 12.909115 9.548790 30 C 5.870219 8.219307 7.962840 12.722172 9.092856 31 C 4.531562 6.861885 6.611888 11.478689 7.764396 32 H 6.787068 7.986898 7.085125 8.883290 7.166593 33 H 5.739707 7.646845 7.230627 11.274903 8.085945 34 H 2.439527 4.188746 3.174147 7.094004 3.779777 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742004 2.723896 4.581580 2.158339 38 H 6.858708 5.066058 4.644080 2.673056 3.401434 39 H 6.184581 5.870662 4.631904 2.673274 3.401518 40 H 3.784772 4.022195 2.686915 4.590047 2.148123 41 H 4.899601 7.145157 6.289965 9.773819 6.919524 42 H 7.639157 10.054632 9.629207 13.927026 10.618567 43 H 6.511064 8.775825 8.659596 13.610899 9.864585 44 H 3.387154 5.160321 5.010074 9.858269 6.122558 45 H 2.569934 3.956505 3.547397 8.105375 4.479168 46 H 2.769311 4.791209 4.198042 8.597423 5.102110 47 H 2.685092 4.464677 4.392279 9.448364 5.588353 48 H 3.436944 5.698706 5.407165 10.257764 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070355 9.025227 7.924644 6.718107 27 C 8.701728 9.608521 9.365064 8.151019 7.068815 28 C 10.081828 10.989908 10.723911 9.488892 8.429771 29 C 10.838670 11.845704 11.705924 10.526270 9.386615 30 C 10.316419 11.422379 11.444666 10.359957 9.132592 31 C 8.962957 10.091712 10.173519 9.140094 7.882066 32 H 7.934992 8.373641 8.096643 7.338538 6.842683 33 H 9.088308 10.046660 10.107732 9.217943 8.169350 34 H 5.104248 5.995073 5.838664 4.726267 3.538416 35 H 6.797008 8.065400 8.393763 7.543023 6.170853 36 H 2.929264 4.246325 5.260330 5.271335 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262982 9.055527 8.680464 7.413505 6.432203 42 H 11.915368 12.911655 12.743477 11.543386 10.425194 43 H 11.040867 12.198908 12.304749 11.266698 10.006840 44 H 7.076351 8.228536 8.539501 7.771663 6.543233 45 H 5.409801 6.502848 6.797629 6.086050 4.904883 46 H 6.455221 7.444996 7.325365 6.172391 4.940682 47 H 6.782784 7.941770 8.097625 7.136110 5.821986 48 H 7.837327 8.942441 8.944961 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625038 5.611864 6.428103 7.187706 7.198943 33 H 3.166915 3.691643 4.096315 4.084742 3.606303 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989291 5.046449 4.094396 36 H 7.308995 8.318704 9.600880 10.029838 9.215965 37 H 8.331265 9.142040 10.507930 11.150873 10.504459 38 H 10.045627 10.629554 12.012699 12.838470 12.368660 39 H 8.148539 8.190935 9.476236 10.606165 10.581247 40 H 5.904586 6.138635 7.477510 8.484022 8.322437 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988582 4.921049 4.976237 4.040823 45 H 3.461033 4.488501 5.708017 6.129331 5.423664 46 H 3.319627 3.649011 4.727627 5.433282 5.217082 47 H 4.007773 4.724212 5.633690 5.956777 5.404697 48 H 2.671908 3.194784 3.927234 4.236243 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465131 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026291 4.983585 0.000000 35 H 2.828094 7.126637 4.779176 3.483165 0.000000 36 H 7.861199 8.798036 8.573817 5.229436 5.211595 37 H 9.129058 8.396098 9.261345 5.632002 6.806418 38 H 11.022553 9.126385 10.880939 7.017264 8.931436 39 H 9.437227 7.384966 9.495016 5.012482 8.081791 40 H 7.130507 6.481945 7.592233 2.756277 5.633054 41 H 3.363428 5.278285 4.255479 3.182955 4.521414 42 H 3.383810 7.965817 4.849078 6.933384 6.052599 43 H 2.132516 7.984617 4.102597 6.554029 4.562907 44 H 2.800514 5.158917 2.676921 3.644976 2.560701 45 H 4.099165 4.603033 3.783531 2.559550 3.028966 46 H 4.242054 7.415986 6.260389 2.653086 3.060131 47 H 4.428565 8.596710 6.840286 3.880974 2.513987 48 H 3.069156 7.887757 5.750846 3.754150 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317046 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814561 10.098925 7.350800 5.456061 42 H 11.091099 12.233123 13.909615 11.582257 9.502336 43 H 9.723645 11.145108 13.113325 11.540804 9.239043 44 H 6.055972 7.086906 9.032293 8.286596 6.107775 45 H 4.864963 5.513110 7.318617 6.655907 4.598892 46 H 5.798737 6.885348 8.468927 6.399693 4.061973 47 H 5.351620 6.963098 8.869832 7.555828 5.164777 48 H 6.691862 8.110826 9.929628 8.105718 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479376 5.975364 4.514484 0.000000 45 H 4.571322 7.187102 6.069815 1.770076 0.000000 46 H 3.490863 6.386950 6.050408 4.763253 4.411894 47 H 4.893542 6.869831 5.982834 4.908559 4.829304 48 H 3.558074 5.131259 4.544436 4.417565 4.745178 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4446449588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000003 0.000002 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2388 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3310 1953. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 -0.000000056 0.000000791 0.000000291 2 9 0.000000307 0.000001170 0.000000678 3 9 -0.000000401 0.000000374 -0.000000106 4 8 -0.000000108 0.000000037 -0.000000147 5 7 0.000000718 -0.000000121 0.000000206 6 7 0.000000731 -0.000000437 0.000000540 7 7 0.000001039 -0.000000704 0.000000231 8 7 -0.000000217 0.000000015 -0.000000106 9 7 -0.000000451 -0.000002111 -0.000001136 10 6 0.000000977 -0.000000864 0.000000293 11 6 0.000000965 -0.000000030 0.000000580 12 6 0.000000512 0.000000113 0.000000335 13 6 0.000000022 0.000000340 0.000000160 14 6 -0.000000183 0.000000709 0.000000200 15 6 -0.000000652 0.000000841 -0.000000038 16 6 -0.000000131 0.000000480 0.000000146 17 6 -0.000000110 0.000000203 0.000000024 18 6 -0.000000135 0.000000009 -0.000000146 19 6 -0.000000442 -0.000001821 -0.000001042 20 6 -0.000000251 -0.000000535 -0.000000319 21 6 -0.000000060 -0.000000653 -0.000000304 22 6 -0.000000122 -0.000001126 -0.000000539 23 6 -0.000000370 -0.000001336 -0.000000719 24 6 -0.000000501 -0.000001165 -0.000000818 25 6 -0.000000415 -0.000000852 -0.000000606 26 6 -0.000000051 0.000000559 0.000000226 27 6 -0.000000202 0.000000357 0.000000044 28 6 -0.000000242 0.000000587 0.000000109 29 6 -0.000000058 0.000000970 0.000000364 30 6 0.000000142 0.000001164 0.000000563 31 6 0.000000247 0.000000941 0.000000433 32 1 0.000001056 -0.000001196 0.000000146 33 1 0.000001000 0.000000178 0.000000686 34 1 -0.000000175 -0.000000177 -0.000000173 35 1 -0.000000042 0.000000925 0.000000398 36 1 -0.000000021 0.000000273 0.000000109 37 1 0.000000075 -0.000000485 -0.000000148 38 1 -0.000000032 -0.000001230 -0.000000528 39 1 -0.000000643 -0.000001380 -0.000000970 40 1 -0.000000542 -0.000000621 -0.000000588 41 1 -0.000000327 0.000000051 -0.000000165 42 1 -0.000000083 0.000001108 0.000000405 43 1 0.000000267 0.000001462 0.000000760 44 1 0.000000708 0.000000516 0.000000630 45 1 0.000000524 0.000000001 0.000000342 46 1 -0.000000796 0.000000564 -0.000000258 47 1 -0.000000787 0.000001078 -0.000000053 48 1 -0.000000682 0.000001030 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 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 0.000000213 RMS 0.000000053 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= -5.37D-11 DEPred=-4.92D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00287 0.00305 0.00424 0.00663 Eigenvalues --- 0.00854 0.01004 0.01322 0.01508 0.01645 Eigenvalues --- 0.01832 0.01910 0.02015 0.02118 0.02125 Eigenvalues --- 0.02176 0.02182 0.02212 0.02220 0.02230 Eigenvalues --- 0.02238 0.02242 0.02254 0.02264 0.02270 Eigenvalues --- 0.02283 0.02296 0.02302 0.02344 0.02389 Eigenvalues --- 0.02451 0.02520 0.02764 0.03272 0.04366 Eigenvalues --- 0.04691 0.04943 0.05154 0.05436 0.05514 Eigenvalues --- 0.05610 0.05974 0.06724 0.06983 0.07243 Eigenvalues --- 0.07406 0.08295 0.08549 0.09537 0.12690 Eigenvalues --- 0.15087 0.15581 0.15800 0.15968 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16024 0.16081 0.16225 0.17223 0.17356 Eigenvalues --- 0.18639 0.19360 0.20302 0.22028 0.22129 Eigenvalues --- 0.22644 0.23002 0.23182 0.23348 0.23670 Eigenvalues --- 0.24121 0.24197 0.24634 0.24829 0.24987 Eigenvalues --- 0.24998 0.25186 0.25770 0.25947 0.26634 Eigenvalues --- 0.27720 0.29193 0.29599 0.30110 0.31005 Eigenvalues --- 0.32302 0.32898 0.33958 0.34542 0.34643 Eigenvalues --- 0.34704 0.34911 0.34998 0.35174 0.35479 Eigenvalues --- 0.35537 0.35566 0.35590 0.35605 0.35655 Eigenvalues --- 0.35898 0.36004 0.36059 0.36280 0.36489 Eigenvalues --- 0.38422 0.40565 0.40871 0.42432 0.42755 Eigenvalues --- 0.43261 0.43746 0.45778 0.46103 0.46855 Eigenvalues --- 0.47008 0.47287 0.47330 0.47773 0.47921 Eigenvalues --- 0.48433 0.48698 0.49724 0.51425 0.51981 Eigenvalues --- 0.52717 0.53216 0.54029 0.55774 0.59923 Eigenvalues --- 0.64571 0.66778 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.81647903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65446 0.34554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.153977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926407 6.673967 2 9 0 -1.988311 10.819639 2.821652 3 9 0 2.368670 9.374716 -0.053938 4 8 0 1.084352 8.418091 4.470982 5 7 0 1.125715 11.198063 5.088922 6 7 0 2.144375 10.918904 5.933730 7 7 0 2.700525 12.625085 4.565937 8 7 0 -0.492541 7.381476 6.490035 9 7 0 3.769662 4.254668 11.989616 10 6 0 3.060464 11.797908 5.581520 11 6 0 1.478429 12.214585 4.284388 12 6 0 -0.101710 10.427967 5.116302 13 6 0 -0.055008 9.191325 4.180183 14 6 0 -1.351368 8.339597 4.374184 15 6 0 -1.369591 7.118404 3.444102 16 6 0 -1.478643 7.879716 5.803590 17 6 0 -2.193972 7.228411 8.034289 18 6 0 -0.874674 7.012485 7.765510 19 6 0 2.985528 4.722340 11.278246 20 6 0 0.120901 6.429461 8.682173 21 6 0 -0.114493 6.371051 10.060124 22 6 0 0.818259 5.809762 10.914036 23 6 0 2.013893 5.301559 10.396989 24 6 0 2.264332 5.361448 9.023467 25 6 0 1.322309 5.921914 8.177771 26 6 0 0.070368 9.649148 2.730454 27 6 0 1.179526 9.294241 1.966883 28 6 0 1.284282 9.733450 0.659009 29 6 0 0.321841 10.524109 0.058202 30 6 0 -0.789949 10.885394 0.808482 31 6 0 -0.892048 10.445714 2.114872 32 1 0 4.019586 11.849403 6.077657 33 1 0 0.822138 12.620295 3.528156 34 1 0 0.911352 7.972145 5.323302 35 1 0 -2.207662 8.975397 4.141065 36 1 0 -2.744251 7.002551 8.934881 37 1 0 -1.027554 6.781791 10.475310 38 1 0 0.628941 5.770606 11.980288 39 1 0 3.191519 4.967177 8.624188 40 1 0 1.510963 5.962930 7.112297 41 1 0 1.954241 8.676486 2.399691 42 1 0 0.442365 10.846435 -0.968784 43 1 0 -1.578155 11.502517 0.394394 44 1 0 -0.929887 11.080869 4.842137 45 1 0 -0.239425 10.104737 6.147356 46 1 0 -0.487797 6.499154 3.616960 47 1 0 -2.260871 6.515002 3.627495 48 1 0 -1.377775 7.428481 2.397890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918437 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647508 4.234263 4.799949 0.000000 5 N 5.482547 3.870513 5.596297 2.848122 0.000000 6 N 5.978620 5.174358 6.187649 3.085019 1.352516 7 N 7.666122 5.318585 5.658468 4.507752 2.188592 8 N 2.551342 5.245505 7.415061 2.763646 4.375866 9 N 9.341928 12.661148 13.161492 9.004156 10.140057 10 C 7.255865 5.836438 6.173235 4.069579 2.084640 11 C 6.630250 4.012949 5.261032 3.821450 1.343503 12 C 4.118057 2.996346 5.826105 2.421318 1.449264 13 C 4.045258 2.869612 4.882174 1.407337 2.499381 14 C 2.847166 2.994438 5.875238 2.438906 3.849365 15 C 3.697643 3.803867 5.594804 2.960660 5.057232 16 C 1.734487 4.218396 7.165716 2.938476 4.278418 17 C 1.718345 6.333308 9.531198 4.985970 5.954296 18 C 2.539999 6.338481 8.788810 4.082575 5.355813 19 C 8.187285 11.551195 12.265541 7.975705 9.148858 20 C 3.984752 7.620246 9.489290 4.755735 6.054805 21 C 4.699584 8.700380 10.838928 6.071747 7.039248 22 C 6.072197 9.922821 11.636543 6.956086 7.941049 23 C 6.758095 10.190809 11.222226 6.759762 7.983307 24 C 6.291537 9.291896 9.925547 5.608969 7.130439 25 C 4.977339 7.977212 8.987644 4.475243 6.116974 26 C 5.273801 2.369921 3.620821 2.360742 3.012518 27 C 6.427628 3.618378 2.346115 2.654659 3.657125 28 C 7.590388 4.070221 1.346433 4.037484 4.668444 29 C 7.836246 3.613973 2.350146 4.948673 5.138927 30 C 6.924450 2.343768 3.605938 4.797342 4.699967 31 C 5.611091 1.356890 4.059933 3.683567 3.671834 32 H 8.044543 6.910630 6.815134 4.792796 3.126712 33 H 6.809653 3.411764 5.075129 4.314649 2.133282 34 H 4.117658 4.772265 5.745058 0.977366 3.241516 35 H 2.847757 2.278200 6.220959 3.355115 4.117047 36 H 2.453565 7.246598 10.609807 6.048830 6.882612 37 H 4.423282 8.706650 11.363215 6.571877 7.290623 38 H 6.768758 10.780694 12.682226 7.975352 8.786068 39 H 7.115195 9.734032 9.767977 5.796385 7.455843 40 H 4.919358 7.364929 7.983162 3.631303 5.625751 41 H 6.569715 4.507202 2.584487 2.261354 3.778461 42 H 8.867839 4.502923 2.591052 5.991666 6.106260 43 H 7.360826 2.554630 4.506214 5.763784 5.426067 44 H 4.183524 2.295836 6.145159 3.359360 2.073676 45 H 3.538841 3.824917 6.766915 2.721651 2.044321 46 H 4.193390 4.642268 5.468433 2.623610 5.181683 47 H 3.433313 4.387889 6.569899 3.940017 5.961190 48 H 4.592839 3.471640 4.882125 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447043 6.433759 0.000000 9 N 9.150265 11.239126 7.628151 0.000000 10 C 1.317543 1.358377 5.740568 9.923060 0.000000 11 C 2.200592 1.319582 5.666440 11.312849 2.087823 12 C 2.440103 3.603158 3.364669 10.016965 3.477428 13 C 3.301021 4.419556 2.966885 9.999297 4.296997 14 C 4.615758 5.900848 2.476369 10.045217 5.734269 15 C 5.743693 6.938869 3.180587 10.374908 6.789087 16 C 4.730736 6.443273 1.300710 8.885527 6.000420 17 C 6.070695 8.069056 2.302828 7.749367 7.382782 18 C 5.265945 7.383806 1.381671 6.857003 6.569276 19 C 8.226104 10.372545 6.488060 1.157424 9.084160 20 C 5.639457 7.872968 2.467410 5.383527 6.861144 21 C 6.543132 8.787683 3.729533 4.825835 7.719393 22 C 7.257090 9.502101 4.874450 3.505135 8.325930 23 C 7.175811 9.386515 5.086507 2.591364 8.153932 24 C 6.359731 8.533479 4.254308 3.505570 7.342264 25 C 5.539080 7.738044 2.876187 4.826946 6.654998 26 C 4.021786 4.375262 4.426472 11.336546 4.656868 27 C 4.393898 4.490328 5.187811 11.513526 4.782456 28 C 5.474280 5.062745 6.533739 12.828749 5.625649 29 C 6.164359 5.512886 7.204709 13.912296 6.295209 30 C 5.905891 5.415570 6.681761 13.775860 6.200020 31 C 4.901780 4.864561 5.356418 12.552735 5.428483 32 H 2.098323 2.151024 6.363310 9.627757 1.081073 33 H 3.229524 2.146007 6.160059 12.258381 3.146860 34 H 3.252131 5.042280 1.918612 8.150418 4.395659 35 H 5.092258 6.131153 3.316607 10.936793 6.147734 36 H 6.945746 8.963601 3.345303 7.701515 8.242281 37 H 6.913955 9.108422 4.065498 5.629632 8.113107 38 H 8.084700 10.307665 5.830566 3.487447 9.120576 39 H 6.614993 8.680671 4.894461 3.488269 7.478897 40 H 5.133411 7.230721 2.532491 5.639868 6.228259 41 H 4.189752 4.565194 4.939100 10.715170 4.592498 42 H 7.109627 6.236667 8.277317 14.914504 7.118022 43 H 6.699409 6.080216 7.437633 14.682630 6.964935 44 H 3.266327 3.954842 4.073371 10.943913 4.121132 45 H 2.528044 4.182864 2.756382 9.188476 3.751835 46 H 5.641803 6.970867 3.005508 9.657382 6.672814 47 H 6.642233 7.926490 3.474465 10.554691 7.748801 48 H 6.090218 6.952528 4.187064 11.338889 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898166 3.918799 2.562606 1.535154 0.000000 16 C 5.462907 2.976894 2.526363 1.506948 2.481667 17 C 7.239490 4.809300 4.825177 3.916770 4.664924 18 C 6.687088 4.391047 4.274783 3.672813 4.350946 19 C 10.359494 8.947333 8.921838 8.919601 9.278038 20 C 7.392635 5.362186 5.284577 4.937101 5.489407 21 C 8.369195 6.395320 6.521595 6.142878 6.775364 22 C 9.241743 7.469128 7.585667 7.340096 7.892981 23 C 9.243406 7.657773 7.619667 7.538490 7.943018 24 C 8.369110 6.821562 6.595809 6.599885 6.886334 25 C 7.401385 5.630713 5.344788 5.240325 5.575440 26 C 3.313429 2.515640 1.525462 2.537342 2.997907 27 C 3.740131 3.584096 2.536407 3.621031 3.662573 28 C 4.397397 4.719194 3.806082 4.763612 4.651693 29 C 4.696387 5.076713 4.348454 5.118537 5.091570 30 C 4.358235 4.386368 3.844264 4.417069 4.633864 31 C 3.668088 3.103793 2.557271 3.122690 3.614677 32 H 3.131557 4.464276 5.221886 6.638350 7.639450 33 H 1.080373 2.860420 3.598938 4.874861 5.922968 34 H 4.404454 2.664621 1.930537 2.481077 3.076194 35 H 4.909191 2.737898 2.163811 1.091708 2.153264 36 H 8.162317 5.770446 5.884719 4.952552 5.661428 37 H 8.609455 6.547576 6.810311 6.305185 7.047566 38 H 10.073399 8.327014 8.544633 8.268866 8.870014 39 H 8.619366 7.278108 6.937763 7.076268 7.229439 40 H 6.861583 5.149880 4.633800 4.619388 4.805036 41 H 4.036908 3.830744 2.733549 3.865121 3.816579 42 H 5.526399 6.123676 5.431264 6.168389 6.054335 43 H 4.998180 5.062704 4.689753 5.088637 5.344593 44 H 2.719629 1.089644 2.184942 2.812685 4.224804 45 H 3.297444 1.089273 2.176718 2.737932 4.183664 46 H 6.080926 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710607 3.511980 2.171149 1.091836 48 H 5.884180 4.244411 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542485 4.933609 3.763208 2.452063 2.418972 25 C 4.161136 3.753898 2.487174 3.717287 1.398358 26 C 3.869689 6.254428 5.761673 10.287679 6.766971 27 C 4.877199 7.243035 6.561267 10.529264 7.377179 28 C 6.126729 8.530429 7.909936 11.864807 8.754482 29 C 6.576021 8.989377 8.553697 12.909110 9.548790 30 C 5.870222 8.219312 7.962841 12.722162 9.092854 31 C 4.531565 6.861890 6.611888 11.478676 7.764393 32 H 6.787050 7.986881 7.085082 8.883153 7.166520 33 H 5.739712 7.646866 7.230620 11.274832 8.085917 34 H 2.439528 4.188750 3.174148 7.093997 3.779776 35 H 2.120371 4.267240 4.332029 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742004 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673056 3.401435 39 H 6.184583 5.870662 4.631904 2.673274 3.401518 40 H 3.784776 4.022195 2.686916 4.590047 2.148123 41 H 4.899598 7.145158 6.289965 9.773819 6.919525 42 H 7.639159 10.054635 9.629208 13.927022 10.618567 43 H 6.511068 8.775831 8.659597 13.610886 9.864582 44 H 3.387169 5.160347 5.010080 9.858238 6.122551 45 H 2.569933 3.956516 3.547391 8.105340 4.479150 46 H 2.769310 4.791205 4.198053 8.597462 5.102132 47 H 2.685091 4.464668 4.392289 9.448403 5.588374 48 H 3.436944 5.698702 5.407172 10.257793 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070350 9.025219 7.924636 6.718101 27 C 8.701729 9.608521 9.365062 8.151015 7.068812 28 C 10.081829 10.989908 10.723910 9.488891 8.429770 29 C 10.838668 11.845701 11.705921 10.526267 9.386614 30 C 10.316415 11.422372 11.444658 10.359950 9.132588 31 C 8.962952 10.091704 10.173509 9.140086 7.882060 32 H 7.934922 8.373548 8.096523 7.338410 6.842579 33 H 9.088286 10.046621 10.107672 9.217875 8.169295 34 H 5.104249 5.995071 5.838659 4.726258 3.538407 35 H 6.797002 8.065394 8.393759 7.543023 6.170854 36 H 2.929264 4.246325 5.260329 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262985 9.055530 8.680465 7.413503 6.432201 42 H 11.915367 12.911653 12.743475 11.543384 10.425194 43 H 11.040860 12.198899 12.304739 11.266691 10.006836 44 H 7.076344 8.228520 8.539476 7.771636 6.543214 45 H 5.409785 6.502826 6.797598 6.086017 4.904855 46 H 6.455240 7.445022 7.325400 6.172430 4.940717 47 H 6.782800 7.941793 8.097660 7.136151 5.822022 48 H 7.837338 8.942458 8.944987 7.838101 6.554938 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611886 6.428133 7.187737 7.198968 33 H 3.166891 3.691603 4.096274 4.084712 3.606291 34 H 3.200383 3.617375 4.999689 5.880588 5.636048 35 H 2.762822 4.037546 4.989292 5.046451 4.094400 36 H 7.308999 8.318706 9.600882 10.029841 9.215971 37 H 8.331264 9.142042 10.507932 11.150872 10.504455 38 H 10.045622 10.629555 12.012700 12.838467 12.368652 39 H 8.148530 8.190929 9.476233 10.606162 10.581240 40 H 5.904580 6.138630 7.477509 8.484022 8.322435 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988577 4.921040 4.976227 4.040812 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319624 3.649005 4.727622 5.433280 5.217082 47 H 4.007771 4.724207 5.633687 5.956777 5.404699 48 H 2.671906 3.194779 3.927230 4.236242 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026260 4.983553 0.000000 35 H 2.828097 7.126634 4.779187 3.483166 0.000000 36 H 7.861205 8.798021 8.573847 5.229441 5.211595 37 H 9.129053 8.396050 9.261341 5.632006 6.806410 38 H 11.022544 9.126297 10.880905 7.017264 8.931428 39 H 9.437218 7.384819 9.494932 5.012470 8.081793 40 H 7.130503 6.481838 7.592171 2.756263 5.633059 41 H 3.363428 5.278303 4.255434 3.182956 4.521412 42 H 3.383810 7.965852 4.849050 6.933385 6.052602 43 H 2.132515 7.984642 4.102597 6.554029 4.562912 44 H 2.800504 5.158917 2.676932 3.644975 2.560708 45 H 4.099159 4.603030 3.783538 2.559551 3.028955 46 H 4.242054 7.415975 6.260366 2.653097 3.060131 47 H 4.428566 8.596700 6.840279 3.880982 2.513987 48 H 3.069157 7.887759 5.750831 3.754158 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292371 4.950988 2.470143 0.000000 41 H 8.221106 8.814566 10.098930 7.350796 5.456055 42 H 11.091102 12.233122 13.909612 11.582256 9.502337 43 H 9.723652 11.145101 13.113315 11.540796 9.239042 44 H 6.056001 7.086907 9.032278 8.286563 6.107755 45 H 4.864977 5.513102 7.318596 6.655869 4.598862 46 H 5.798731 6.885360 8.468951 6.399738 4.062014 47 H 5.351608 6.963104 8.869852 7.555876 5.164819 48 H 6.691855 8.110831 9.929643 8.105754 5.719990 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975352 4.514472 0.000000 45 H 4.571330 7.187100 6.069807 1.770076 0.000000 46 H 3.490855 6.386948 6.050410 4.763257 4.411895 47 H 4.893535 6.869831 5.982838 4.908566 4.829300 48 H 3.558068 5.131258 4.544438 4.417566 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457907802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000033 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000218 0.000000733 0.000000295 2 9 0.000000245 0.000001139 0.000000639 3 9 -0.000000568 0.000000455 0.000000035 4 8 -0.000000284 0.000000153 -0.000000243 5 7 0.000000599 -0.000000376 0.000000500 6 7 0.000000920 -0.000000705 0.000000002 7 7 0.000000818 -0.000000314 0.000000645 8 7 0.000000075 -0.000000190 -0.000000193 9 7 -0.000000509 -0.000002250 -0.000001198 10 6 0.000001023 -0.000000811 0.000000286 11 6 0.000001249 -0.000000051 0.000000262 12 6 0.000000459 0.000000433 0.000000456 13 6 0.000000269 0.000000121 0.000000349 14 6 -0.000000259 0.000000437 0.000000126 15 6 -0.000000618 0.000000750 -0.000000140 16 6 -0.000000659 0.000000977 0.000000027 17 6 -0.000000009 0.000000434 0.000000119 18 6 -0.000000326 -0.000000095 0.000000061 19 6 -0.000000273 -0.000001781 -0.000000875 20 6 -0.000000205 -0.000000500 -0.000000360 21 6 -0.000000051 -0.000000602 -0.000000310 22 6 -0.000000307 -0.000001015 -0.000000481 23 6 -0.000000387 -0.000001383 -0.000000832 24 6 -0.000000472 -0.000001233 -0.000000940 25 6 -0.000000436 -0.000000796 -0.000000546 26 6 0.000000162 0.000000548 0.000000230 27 6 -0.000000267 0.000000449 0.000000090 28 6 0.000000049 0.000000503 -0.000000092 29 6 -0.000000119 0.000000929 0.000000445 30 6 0.000000064 0.000001166 0.000000445 31 6 0.000000169 0.000000955 0.000000498 32 1 0.000001011 -0.000001186 0.000000166 33 1 0.000000944 0.000000138 0.000000705 34 1 -0.000000178 -0.000000156 -0.000000123 35 1 -0.000000005 0.000000888 0.000000423 36 1 -0.000000030 0.000000252 0.000000056 37 1 0.000000112 -0.000000473 -0.000000146 38 1 -0.000000023 -0.000001246 -0.000000519 39 1 -0.000000668 -0.000001444 -0.000000972 40 1 -0.000000547 -0.000000656 -0.000000620 41 1 -0.000000299 0.000000087 -0.000000107 42 1 -0.000000073 0.000001097 0.000000372 43 1 0.000000245 0.000001433 0.000000740 44 1 0.000000688 0.000000416 0.000000676 45 1 0.000000535 0.000000060 0.000000333 46 1 -0.000000821 0.000000585 -0.000000268 47 1 -0.000000779 0.000001097 -0.000000049 48 1 -0.000000686 0.000001028 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 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 0.000000561 RMS 0.000000118 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= 3.91D-11 DEPred=-2.15D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00284 0.00386 0.00420 0.00664 Eigenvalues --- 0.00848 0.01026 0.01277 0.01490 0.01660 Eigenvalues --- 0.01832 0.01949 0.02061 0.02125 0.02136 Eigenvalues --- 0.02179 0.02185 0.02216 0.02222 0.02232 Eigenvalues --- 0.02236 0.02241 0.02253 0.02264 0.02278 Eigenvalues --- 0.02289 0.02297 0.02304 0.02337 0.02411 Eigenvalues --- 0.02519 0.02558 0.02835 0.03303 0.04307 Eigenvalues --- 0.04685 0.05012 0.05152 0.05482 0.05526 Eigenvalues --- 0.05614 0.06009 0.06767 0.06848 0.07045 Eigenvalues --- 0.07316 0.08291 0.08545 0.09572 0.12794 Eigenvalues --- 0.15183 0.15518 0.15774 0.15966 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16022 0.16076 0.16230 0.17189 0.17406 Eigenvalues --- 0.18969 0.19391 0.20188 0.21861 0.22031 Eigenvalues --- 0.22420 0.23008 0.23124 0.23315 0.23673 Eigenvalues --- 0.24038 0.24207 0.24581 0.24825 0.24980 Eigenvalues --- 0.24998 0.25202 0.25754 0.25916 0.26303 Eigenvalues --- 0.27887 0.29214 0.29596 0.30201 0.30879 Eigenvalues --- 0.32562 0.32858 0.33944 0.34558 0.34667 Eigenvalues --- 0.34702 0.34908 0.34982 0.35169 0.35482 Eigenvalues --- 0.35535 0.35568 0.35590 0.35603 0.35656 Eigenvalues --- 0.35898 0.36001 0.36060 0.36300 0.36473 Eigenvalues --- 0.38362 0.40374 0.40713 0.42476 0.42745 Eigenvalues --- 0.43289 0.43713 0.45822 0.46104 0.46842 Eigenvalues --- 0.47049 0.47277 0.47388 0.47703 0.47965 Eigenvalues --- 0.48491 0.48682 0.49839 0.51284 0.51947 Eigenvalues --- 0.52620 0.53173 0.54090 0.55800 0.59954 Eigenvalues --- 0.64443 0.66731 1.30894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.11422686D-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= 2.32367428D-03 Quartic linear search produced a step of -0.81010. Iteration 1 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 -0.00000 0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 0.00000 1.86997 A24 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15731 -0.00000 -0.00000 -0.00000 -0.00001 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 -0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00001 0.00001 0.00002 1.27261 D6 -0.83470 0.00000 0.00001 0.00001 0.00002 -0.83468 D7 -2.93361 0.00000 0.00001 0.00001 0.00002 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00001 -0.00001 0.00000 3.11843 D10 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 -0.00001 0.00001 -0.00000 -3.11632 D13 0.03445 -0.00000 -0.00001 0.00001 -0.00000 0.03444 D14 -1.55817 0.00000 0.00001 -0.00003 -0.00002 -1.55819 D15 2.58269 -0.00000 0.00001 -0.00003 -0.00002 2.58267 D16 0.54315 0.00000 0.00001 -0.00003 -0.00002 0.54314 D17 1.55403 0.00000 0.00002 -0.00003 -0.00001 1.55402 D18 -0.58829 0.00000 0.00002 -0.00004 -0.00001 -0.58830 D19 -2.62783 0.00000 0.00002 -0.00004 -0.00001 -2.62784 D20 -0.00011 -0.00000 -0.00000 0.00000 0.00000 -0.00011 D21 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D23 -3.13507 -0.00000 -0.00000 0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D25 3.13325 -0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 -0.00000 0.00000 -0.00748 D27 -3.12023 0.00000 0.00000 -0.00000 -0.00000 -3.12023 D28 0.01306 -0.00000 -0.00000 0.00000 -0.00000 0.01306 D29 -3.14049 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D30 0.92809 -0.00000 0.00001 -0.00001 -0.00000 0.92809 D31 3.04306 0.00000 0.00001 -0.00001 -0.00000 3.04306 D32 -1.12152 0.00000 0.00001 -0.00001 -0.00000 -1.12152 D33 3.05367 0.00000 0.00001 -0.00001 -0.00000 3.05367 D34 -1.11454 0.00000 0.00001 -0.00001 -0.00000 -1.11454 D35 1.00406 0.00000 0.00001 -0.00001 0.00000 1.00406 D36 -1.13926 -0.00000 0.00001 -0.00001 -0.00000 -1.13926 D37 0.97571 0.00000 0.00001 -0.00001 -0.00000 0.97571 D38 3.09432 -0.00000 0.00001 -0.00001 0.00000 3.09432 D39 -1.05559 -0.00000 0.00000 0.00000 0.00000 -1.05559 D40 1.07429 0.00000 0.00000 0.00000 0.00000 1.07429 D41 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D42 3.11829 -0.00000 0.00000 0.00000 0.00001 3.11830 D43 -1.03501 0.00000 0.00000 0.00000 0.00000 -1.03501 D44 1.03044 -0.00000 0.00000 0.00000 0.00000 1.03045 D45 1.00805 -0.00000 0.00000 0.00000 0.00001 1.00805 D46 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D47 -1.07980 -0.00000 0.00000 0.00000 0.00000 -1.07979 D48 -0.00985 -0.00000 -0.00000 0.00000 -0.00000 -0.00985 D49 -3.13609 -0.00000 -0.00000 0.00000 -0.00000 -3.13609 D50 2.06781 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 D51 -1.05844 -0.00000 -0.00000 0.00000 -0.00000 -1.05844 D52 -2.10655 -0.00000 -0.00000 0.00000 -0.00000 -2.10655 D53 1.05039 -0.00000 -0.00000 0.00000 -0.00000 1.05039 D54 1.00383 0.00000 -0.00000 -0.00000 -0.00000 1.00383 D55 3.09783 0.00000 -0.00000 -0.00000 -0.00000 3.09782 D56 -1.09492 0.00000 -0.00000 -0.00000 -0.00000 -1.09492 D57 -1.14017 -0.00000 0.00000 0.00000 0.00000 -1.14017 D58 0.95383 -0.00000 0.00000 0.00000 0.00000 0.95383 D59 3.04427 -0.00000 0.00000 0.00000 0.00000 3.04427 D60 3.08046 -0.00000 -0.00000 -0.00000 -0.00000 3.08046 D61 -1.10873 -0.00000 -0.00000 -0.00000 -0.00000 -1.10873 D62 0.98171 -0.00000 -0.00000 -0.00000 -0.00000 0.98171 D63 2.38698 -0.00000 -0.00002 -0.00002 -0.00004 2.38694 D64 -0.78602 -0.00000 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-0.00000 0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 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 0.000195 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.216517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926469 6.673993 2 9 0 -1.988325 10.819613 2.821628 3 9 0 2.368695 9.374723 -0.053919 4 8 0 1.084359 8.418120 4.471000 5 7 0 1.125691 11.198091 5.088916 6 7 0 2.144341 10.918958 5.933745 7 7 0 2.700498 12.625116 4.565926 8 7 0 -0.492539 7.381474 6.490038 9 7 0 3.769645 4.254580 11.989582 10 6 0 3.060428 11.797963 5.581531 11 6 0 1.478410 12.214601 4.284367 12 6 0 -0.101727 10.427987 5.116296 13 6 0 -0.055008 9.191337 4.180187 14 6 0 -1.351360 8.339595 4.374188 15 6 0 -1.369559 7.118389 3.444122 16 6 0 -1.478637 7.879732 5.803600 17 6 0 -2.193956 7.228467 8.034313 18 6 0 -0.874666 7.012505 7.765520 19 6 0 2.985516 4.722272 11.278219 20 6 0 0.120904 6.429459 8.682174 21 6 0 -0.114471 6.371072 10.060130 22 6 0 0.818277 5.809762 10.914033 23 6 0 2.013886 5.301514 10.396973 24 6 0 2.264305 5.361380 9.023445 25 6 0 1.322287 5.921868 8.177759 26 6 0 0.070371 9.649149 2.730455 27 6 0 1.179538 9.294250 1.966894 28 6 0 1.284298 9.733448 0.659017 29 6 0 0.321851 10.524089 0.058197 30 6 0 -0.789950 10.885365 0.808466 31 6 0 -0.892052 10.445696 2.114859 32 1 0 4.019542 11.849475 6.077682 33 1 0 0.822127 12.620289 3.528116 34 1 0 0.911354 7.972165 5.323314 35 1 0 -2.207661 8.975380 4.141055 36 1 0 -2.744230 7.002626 8.934912 37 1 0 -1.027511 6.781848 10.475325 38 1 0 0.628974 5.770623 11.980288 39 1 0 3.191473 4.967074 8.624157 40 1 0 1.510925 5.962866 7.112282 41 1 0 1.954259 8.676509 2.399714 42 1 0 0.442377 10.846407 -0.968792 43 1 0 -1.578161 11.502474 0.394366 44 1 0 -0.929909 11.080879 4.842121 45 1 0 -0.239444 10.104763 6.147351 46 1 0 -0.487758 6.499154 3.616994 47 1 0 -2.260832 6.514978 3.627516 48 1 0 -1.377740 7.428453 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647499 4.234263 4.799948 0.000000 5 N 5.482505 3.870521 5.596292 2.848117 0.000000 6 N 5.978573 5.174366 6.187658 3.085024 1.352516 7 N 7.666080 5.318597 5.658455 4.507742 2.188592 8 N 2.551342 5.245513 7.415057 2.763649 4.375886 9 N 9.341927 12.661171 13.161475 9.004160 10.140120 10 C 7.255819 5.836449 6.173239 4.069578 2.084640 11 C 6.630212 4.012959 5.261011 3.821436 1.343503 12 C 4.118019 2.996351 5.826103 2.421316 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875239 2.438906 3.849366 15 C 3.697671 3.803870 5.594808 2.960658 5.057231 16 C 1.734486 4.218393 7.165717 2.938475 4.278412 17 C 1.718345 6.333301 9.531196 4.985962 5.954270 18 C 2.539999 6.338484 8.788805 4.082572 5.355817 19 C 8.187285 11.551216 12.265526 7.975708 9.148916 20 C 3.984752 7.620256 9.489282 4.755734 6.054829 21 C 4.699585 8.700388 10.838913 6.071735 7.039253 22 C 6.072198 9.922834 11.636526 6.956077 7.941070 23 C 6.758095 10.190827 11.222213 6.759763 7.983357 24 C 6.291535 9.291916 9.925541 5.608983 7.130509 25 C 4.977337 7.977230 8.987641 4.475259 6.117036 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613972 2.350146 4.948672 5.138927 30 C 6.924442 2.343768 3.605937 4.797342 4.699971 31 C 5.611078 1.356890 4.059932 3.683567 3.671838 32 H 8.044494 6.910641 6.815147 4.792799 3.126713 33 H 6.809621 3.411774 5.075091 4.314629 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241525 35 H 2.847755 2.278199 6.220958 3.355115 4.117052 36 H 2.453565 7.246587 10.609804 6.048821 6.882580 37 H 4.423286 8.706652 11.363195 6.571857 7.290603 38 H 6.768760 10.780705 12.682205 7.975338 8.786077 39 H 7.115192 9.734057 9.767975 5.796409 7.455935 40 H 4.919353 7.364947 7.983168 3.631335 5.625833 41 H 6.569712 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991665 6.106261 43 H 7.360816 2.554630 4.506213 5.763784 5.426072 44 H 4.183483 2.295843 6.145158 3.359359 2.073678 45 H 3.538795 3.824922 6.766912 2.721649 2.044320 46 H 4.193417 4.642271 5.468439 2.623606 5.181678 47 H 3.433357 4.387893 6.569904 3.940015 5.961190 48 H 4.592864 3.471645 4.882129 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447065 6.433776 0.000000 9 N 9.150339 11.239200 7.628149 0.000000 10 C 1.317543 1.358377 5.740587 9.923140 0.000000 11 C 2.200591 1.319582 5.666457 11.312914 2.087823 12 C 2.440102 3.603159 3.364691 10.017012 3.477428 13 C 3.301026 4.419553 2.966892 9.999310 4.297000 14 C 4.615761 5.900848 2.476366 10.045210 5.734271 15 C 5.743696 6.938865 3.180563 10.374860 6.789088 16 C 4.730730 6.443267 1.300711 8.885526 6.000414 17 C 6.070661 8.069028 2.302828 7.749367 7.382749 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226172 10.372611 6.488058 1.157424 9.084232 20 C 5.639482 7.872990 2.467409 5.383526 6.861168 21 C 6.543130 8.787685 3.729532 4.825835 7.719389 22 C 7.257107 9.502120 4.874449 3.505135 8.325946 23 C 7.175869 9.386570 5.086506 2.591364 8.153991 24 C 6.359820 8.533558 4.254306 3.505570 7.342356 25 C 5.539159 7.738110 2.876186 4.826946 6.655075 26 C 4.021795 4.375260 4.426475 11.336553 4.656875 27 C 4.393908 4.490318 5.187811 11.513522 4.782460 28 C 5.474291 5.062737 6.533738 12.828742 5.625656 29 C 6.164370 5.512885 7.204709 13.912295 6.295219 30 C 5.905902 5.415576 6.681764 13.775869 6.200032 31 C 4.901790 4.864567 5.356422 12.552748 5.428493 32 H 2.098323 2.151024 6.363328 9.627846 1.081073 33 H 3.229524 2.146008 6.160074 12.258440 3.146860 34 H 3.252149 5.042284 1.918613 8.150423 4.395671 35 H 5.092264 6.131159 3.316610 10.936796 6.147740 36 H 6.945703 8.963566 3.345303 7.701515 8.242238 37 H 6.913919 9.108394 4.065497 5.629632 8.113069 38 H 8.084700 10.307670 5.830564 3.487447 9.120575 39 H 6.615114 8.680778 4.894459 3.488268 7.479023 40 H 5.133518 7.230808 2.532489 5.639868 6.228363 41 H 4.189759 4.565178 4.939097 10.715159 4.592499 42 H 7.109638 6.236667 8.277316 14.914501 7.118032 43 H 6.699420 6.080227 7.437636 14.682644 6.964948 44 H 3.266324 3.954846 4.073392 10.943964 4.121132 45 H 2.528037 4.182863 2.756410 9.188531 3.751831 46 H 5.641804 6.970858 3.005477 9.657319 6.672811 47 H 6.642235 7.926487 3.474436 10.554629 7.748801 48 H 6.090224 6.952528 4.187043 11.338840 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898162 3.918801 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506947 2.481668 17 C 7.239468 4.809280 4.825168 3.916770 4.664933 18 C 6.687092 4.391053 4.274782 3.672810 4.350932 19 C 10.359553 8.947377 8.921849 8.919594 9.277992 20 C 7.392658 5.362209 5.284582 4.937097 5.489381 21 C 8.369202 6.395328 6.521592 6.142875 6.775345 22 C 9.241765 7.469148 7.585669 7.340092 7.892953 23 C 9.243455 7.657813 7.619677 7.538484 7.942976 24 C 8.369178 6.821615 6.595828 6.599878 6.886284 25 C 7.401443 5.630762 5.344806 5.240318 5.575394 26 C 3.313421 2.515640 1.525462 2.537343 2.997910 27 C 3.740114 3.584094 2.536407 3.621032 3.662577 28 C 4.397381 4.719193 3.806082 4.763613 4.651698 29 C 4.696378 5.076713 4.348454 5.118538 5.091576 30 C 4.358234 4.386370 3.844265 4.417070 4.633869 31 C 3.668089 3.103795 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221891 6.638353 7.639452 33 H 1.080373 2.860421 3.598927 4.874857 5.922959 34 H 4.404455 2.664630 1.930538 2.481072 3.076176 35 H 4.909196 2.737903 2.163812 1.091708 2.153264 36 H 8.162288 5.770421 5.884708 4.952553 5.661440 37 H 8.609438 6.547565 6.810299 6.305183 7.047559 38 H 10.073410 8.327026 8.544630 8.268863 8.869991 39 H 8.619455 7.278175 6.937789 7.076260 7.229380 40 H 6.861657 5.149943 4.633827 4.619380 4.804979 41 H 4.036885 3.830740 2.733548 3.865122 3.816581 42 H 5.526390 6.123676 5.431264 6.168390 6.054340 43 H 4.998185 5.062706 4.689753 5.088637 5.344598 44 H 2.719635 1.089644 2.184943 2.812689 4.224809 45 H 3.297446 1.089273 2.176718 2.737934 4.183663 46 H 6.080916 4.222873 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763207 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287685 6.766973 27 C 4.877199 7.243030 6.561263 10.529260 7.377176 28 C 6.126728 8.530426 7.909933 11.864800 8.754478 29 C 6.576020 8.989373 8.553695 12.909109 9.548788 30 C 5.870220 8.219307 7.962840 12.722169 9.092857 31 C 4.531563 6.861884 6.611888 11.478688 7.764397 32 H 6.787043 7.986844 7.085079 8.883232 7.166542 33 H 5.739706 7.646850 7.230625 11.274885 8.085939 34 H 2.439524 4.188741 3.174143 7.094001 3.779775 35 H 2.120371 4.267241 4.332032 9.797812 5.703130 36 H 3.489435 1.079299 2.205186 6.597052 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184581 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022192 2.686914 4.590047 2.148123 41 H 4.899598 7.145153 6.289960 9.773809 6.919518 42 H 7.639158 10.054632 9.629206 13.927019 10.618565 43 H 6.511066 8.775826 8.659598 13.610898 9.864587 44 H 3.387165 5.160327 5.010088 9.858285 6.122575 45 H 2.569928 3.956491 3.547399 8.105393 4.479179 46 H 2.769311 4.791212 4.198035 8.597402 5.102096 47 H 2.685092 4.464683 4.392273 9.448345 5.588340 48 H 3.436944 5.698709 5.407160 10.257748 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031444 9.070348 9.025224 7.924648 6.718112 27 C 8.701718 9.608510 9.365057 8.151018 7.068817 28 C 10.081818 10.989897 10.723904 9.488891 8.429772 29 C 10.838662 11.845695 11.705920 10.526271 9.386618 30 C 10.316414 11.422374 11.444665 10.359960 9.132597 31 C 8.962953 10.091708 10.173519 9.140100 7.882072 32 H 7.934913 8.373561 8.096587 7.338512 6.842662 33 H 9.088297 10.046645 10.107717 9.217933 8.169344 34 H 5.104238 5.995064 5.838661 4.726272 3.538423 35 H 6.797008 8.065399 8.393763 7.543024 6.170854 36 H 2.929268 4.246328 5.260330 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055513 8.680454 7.413503 6.432203 42 H 11.915361 12.911647 12.743472 11.543385 10.425196 43 H 11.040864 12.198905 12.304749 11.266703 10.006846 44 H 7.076358 8.228544 8.539518 7.771689 6.543260 45 H 5.409797 6.502851 6.797646 6.086080 4.904913 46 H 6.455211 7.444983 7.325345 6.172366 4.940657 47 H 6.782780 7.941761 8.097607 7.136085 5.821961 48 H 7.837320 8.942431 8.944946 7.838052 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611896 6.428146 7.187752 7.198983 33 H 3.166872 3.691571 4.096240 4.084688 3.606279 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989292 5.046450 4.094399 36 H 7.308992 8.318700 9.600879 10.029837 9.215965 37 H 8.331253 9.142026 10.507917 11.150861 10.504450 38 H 10.045617 10.629540 12.012685 12.838459 12.368652 39 H 8.148547 8.190939 9.476238 10.606169 10.581253 40 H 5.904598 6.138644 7.477517 8.484030 8.322446 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319628 3.649009 4.727628 5.433287 5.217087 47 H 4.007774 4.724211 5.633692 5.956783 5.404704 48 H 2.671910 3.194783 3.927235 4.236249 3.849943 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108788 4.161478 0.000000 34 H 4.434502 5.026274 4.983549 0.000000 35 H 2.828096 7.126640 4.779191 3.483164 0.000000 36 H 7.861197 8.797972 8.573826 5.229431 5.211596 37 H 9.129049 8.396002 9.261332 5.631987 6.806417 38 H 11.022546 9.126288 10.880921 7.017252 8.931435 39 H 9.437236 7.384963 9.495006 5.012492 8.081792 40 H 7.130518 6.481953 7.592230 2.756297 5.633055 41 H 3.363428 5.278310 4.255398 3.182952 4.521412 42 H 3.383810 7.965868 4.849025 6.933383 6.052601 43 H 2.132516 7.984658 4.102595 6.554029 4.562911 44 H 2.800508 5.158916 2.676943 3.644983 2.560716 45 H 4.099161 4.603024 3.783543 2.559561 3.028961 46 H 4.242058 7.415974 6.260351 2.653074 3.060131 47 H 4.428571 8.596701 6.840274 3.880965 2.513987 48 H 3.069163 7.887765 5.750822 3.754142 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282723 4.951773 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814544 10.098908 7.350802 5.456069 42 H 11.091099 12.233112 13.909603 11.582260 9.502342 43 H 9.723645 11.145101 13.113320 11.540811 9.239053 44 H 6.055976 7.086902 9.032295 8.286627 6.107811 45 H 4.864947 5.513092 7.318612 6.655946 4.598934 46 H 5.798742 6.885344 8.468916 6.399663 4.061942 47 H 5.351629 6.963102 8.869828 7.555796 5.164743 48 H 6.691867 8.110824 9.929620 8.105695 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975354 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490858 6.386955 6.050415 4.763259 4.411892 47 H 4.893537 6.869837 5.982844 4.908571 4.829300 48 H 3.558069 5.131265 4.544446 4.417573 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455358380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000008 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000038 0.000020 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3310 1953. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000275 0.000000718 0.000000327 2 9 0.000000509 0.000001075 0.000000661 3 9 -0.000000381 0.000000365 -0.000000102 4 8 -0.000000068 -0.000000079 -0.000000193 5 7 0.000000749 0.000000094 0.000000536 6 7 0.000000916 -0.000000922 0.000000012 7 7 0.000000885 -0.000000348 0.000000585 8 7 -0.000000287 0.000000210 0.000000159 9 7 -0.000000449 -0.000002180 -0.000001143 10 6 0.000000913 -0.000000818 0.000000216 11 6 0.000001063 -0.000000283 0.000000421 12 6 0.000000532 0.000000182 0.000000384 13 6 -0.000000034 0.000000273 0.000000170 14 6 -0.000000108 0.000000782 0.000000094 15 6 -0.000000670 0.000000879 -0.000000042 16 6 0.000000156 0.000000205 0.000000200 17 6 0.000000006 0.000000257 0.000000073 18 6 -0.000000084 -0.000000063 -0.000000365 19 6 -0.000000487 -0.000001740 -0.000001024 20 6 -0.000000267 -0.000000467 -0.000000325 21 6 -0.000000132 -0.000000680 -0.000000446 22 6 -0.000000128 -0.000001120 -0.000000544 23 6 -0.000000239 -0.000001423 -0.000000806 24 6 -0.000000478 -0.000001186 -0.000000699 25 6 -0.000000488 -0.000000688 -0.000000551 26 6 -0.000000034 0.000000562 0.000000240 27 6 -0.000000026 0.000000324 -0.000000093 28 6 -0.000000269 0.000000580 0.000000150 29 6 -0.000000029 0.000000941 0.000000322 30 6 0.000000193 0.000001149 0.000000517 31 6 -0.000000181 0.000001099 0.000000583 32 1 0.000001050 -0.000001184 0.000000149 33 1 0.000000942 0.000000222 0.000000721 34 1 -0.000000231 -0.000000174 -0.000000086 35 1 -0.000000023 0.000001066 0.000000355 36 1 -0.000000047 0.000000291 0.000000085 37 1 0.000000099 -0.000000542 -0.000000147 38 1 -0.000000043 -0.000001273 -0.000000487 39 1 -0.000000671 -0.000001360 -0.000000957 40 1 -0.000000546 -0.000000628 -0.000000572 41 1 -0.000000328 0.000000064 -0.000000174 42 1 -0.000000091 0.000001104 0.000000402 43 1 0.000000276 0.000001450 0.000000772 44 1 0.000000618 0.000000515 0.000000534 45 1 0.000000489 0.000000040 0.000000393 46 1 -0.000000791 0.000000559 -0.000000245 47 1 -0.000000827 0.000001078 -0.000000039 48 1 -0.000000683 0.000001071 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 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 0.000000427 RMS 0.000000087 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= -4.87D-11 DEPred=-5.22D-11 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00289 0.00332 0.00430 0.00746 Eigenvalues --- 0.00840 0.01000 0.01299 0.01567 0.01641 Eigenvalues --- 0.01832 0.01921 0.02054 0.02119 0.02125 Eigenvalues --- 0.02176 0.02186 0.02216 0.02220 0.02229 Eigenvalues --- 0.02237 0.02239 0.02256 0.02264 0.02278 Eigenvalues --- 0.02292 0.02297 0.02304 0.02346 0.02429 Eigenvalues --- 0.02461 0.02530 0.02782 0.03245 0.04351 Eigenvalues --- 0.04716 0.04943 0.05173 0.05454 0.05518 Eigenvalues --- 0.05610 0.05989 0.06745 0.06962 0.07193 Eigenvalues --- 0.07626 0.08194 0.08577 0.09574 0.12765 Eigenvalues --- 0.15067 0.15484 0.15782 0.15969 0.15991 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16019 0.16079 0.16219 0.17213 0.17315 Eigenvalues --- 0.18658 0.19392 0.20940 0.21951 0.22031 Eigenvalues --- 0.22612 0.23008 0.23133 0.23345 0.23699 Eigenvalues --- 0.24158 0.24411 0.24719 0.24822 0.24981 Eigenvalues --- 0.25000 0.25151 0.25782 0.25955 0.26239 Eigenvalues --- 0.27951 0.29205 0.29592 0.30189 0.31005 Eigenvalues --- 0.32202 0.32887 0.33956 0.34555 0.34633 Eigenvalues --- 0.34707 0.34877 0.34925 0.35111 0.35480 Eigenvalues --- 0.35531 0.35568 0.35586 0.35604 0.35660 Eigenvalues --- 0.35883 0.35979 0.36067 0.36299 0.36543 Eigenvalues --- 0.38355 0.40403 0.40778 0.42457 0.42768 Eigenvalues --- 0.43360 0.43983 0.45764 0.46110 0.46843 Eigenvalues --- 0.46956 0.47220 0.47349 0.47762 0.47875 Eigenvalues --- 0.48459 0.48627 0.49633 0.51454 0.51952 Eigenvalues --- 0.52635 0.53189 0.54041 0.55825 0.60016 Eigenvalues --- 0.64674 0.66784 1.30945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.72873808D-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: 0.68792 0.31208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 -0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89711 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91177 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 -0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 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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 0.000028 0.000004 NO Predicted change in Energy=-4.775881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926455 6.673984 2 9 0 -1.988308 10.819624 2.821648 3 9 0 2.368683 9.374716 -0.053934 4 8 0 1.084365 8.418097 4.470990 5 7 0 1.125705 11.198086 5.088907 6 7 0 2.144390 10.918930 5.933686 7 7 0 2.700470 12.625159 4.565923 8 7 0 -0.492536 7.381470 6.490039 9 7 0 3.769631 4.254590 11.989608 10 6 0 3.060450 11.797966 5.581479 11 6 0 1.478379 12.214635 4.284388 12 6 0 -0.101707 10.427970 5.116302 13 6 0 -0.054997 9.191326 4.180185 14 6 0 -1.351354 8.339593 4.374187 15 6 0 -1.369566 7.118393 3.444114 16 6 0 -1.478633 7.879724 5.803597 17 6 0 -2.193958 7.228454 8.034306 18 6 0 -0.874667 7.012498 7.765519 19 6 0 2.985504 4.722280 11.278241 20 6 0 0.120902 6.429457 8.682179 21 6 0 -0.114486 6.371058 10.060132 22 6 0 0.818259 5.809752 10.914041 23 6 0 2.013878 5.301519 10.396989 24 6 0 2.264309 5.361396 9.023464 25 6 0 1.322294 5.921881 8.177772 26 6 0 0.070378 9.649145 2.730455 27 6 0 1.179539 9.294242 1.966886 28 6 0 1.284292 9.733445 0.659011 29 6 0 0.321846 10.524094 0.058199 30 6 0 -0.789946 10.885375 0.808477 31 6 0 -0.892043 10.445702 2.114869 32 1 0 4.019581 11.849472 6.077598 33 1 0 0.822063 12.620346 3.528180 34 1 0 0.911361 7.972146 5.323306 35 1 0 -2.207651 8.975387 4.141059 36 1 0 -2.744236 7.002613 8.934904 37 1 0 -1.027535 6.781821 10.475321 38 1 0 0.628946 5.770604 11.980294 39 1 0 3.191484 4.967101 8.624182 40 1 0 1.510942 5.962887 7.112297 41 1 0 1.954258 8.676494 2.399698 42 1 0 0.442368 10.846415 -0.968789 43 1 0 -1.578156 11.502491 0.394385 44 1 0 -0.929895 11.080859 4.842141 45 1 0 -0.239408 10.104741 6.147358 46 1 0 -0.487771 6.499147 3.616983 47 1 0 -2.260845 6.514990 3.627505 48 1 0 -1.377743 7.428463 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647503 4.234262 4.799951 0.000000 5 N 5.482521 3.870500 5.596292 2.848134 0.000000 6 N 5.978614 5.174344 6.187609 3.085013 1.352516 7 N 7.666093 5.318561 5.658493 4.507791 2.188592 8 N 2.551342 5.245506 7.415065 2.763652 4.375892 9 N 9.341927 12.661162 13.161507 9.004169 10.140126 10 C 7.255853 5.836418 6.173213 4.069596 2.084640 11 C 6.630212 4.012927 5.261067 3.821488 1.343503 12 C 4.118026 2.996347 5.826106 2.421319 1.449264 13 C 4.045247 2.869611 4.882174 1.407336 2.499383 14 C 2.847167 2.994435 5.875238 2.438905 3.849367 15 C 3.697662 3.803869 5.594805 2.960655 5.057234 16 C 1.734487 4.218389 7.165718 2.938477 4.278421 17 C 1.718345 6.333293 9.531200 4.985968 5.954285 18 C 2.539999 6.338475 8.788814 4.082577 5.355827 19 C 8.187285 11.551207 12.265555 7.975718 9.148922 20 C 3.984752 7.620246 9.489297 4.755740 6.054837 21 C 4.699584 8.700379 10.838931 6.071748 7.039272 22 C 6.072197 9.922825 11.636549 6.956090 7.941086 23 C 6.758095 10.190818 11.222238 6.759772 7.983363 24 C 6.291537 9.291907 9.925563 5.608985 7.130505 25 C 4.977339 7.977220 8.987657 4.475258 6.117031 26 C 5.273792 2.369921 3.620821 2.360743 3.012511 27 C 6.427625 3.618378 2.346115 2.654661 3.657120 28 C 7.590383 4.070221 1.346432 4.037486 4.668437 29 C 7.836237 3.613973 2.350146 4.948674 5.138917 30 C 6.924436 2.343768 3.605937 4.797343 4.699956 31 C 5.611075 1.356890 4.059933 3.683568 3.671823 32 H 8.044539 6.910609 6.815098 4.792809 3.126712 33 H 6.809601 3.411740 5.075204 4.314695 2.133282 34 H 4.117653 4.772264 5.745059 0.977366 3.241539 35 H 2.847755 2.278194 6.220953 3.355114 4.117046 36 H 2.453565 7.246579 10.609808 6.048827 6.882596 37 H 4.423283 8.706645 11.363214 6.571873 7.290631 38 H 6.768758 10.780696 12.682230 7.975354 8.786099 39 H 7.115194 9.734047 9.767997 5.796407 7.455923 40 H 4.919356 7.364938 7.983180 3.631326 5.625817 41 H 6.569716 4.507202 2.584487 2.261356 3.778461 42 H 8.867829 4.502923 2.591051 5.991668 6.106251 43 H 7.360809 2.554630 4.506213 5.763784 5.426054 44 H 4.183473 2.295838 6.145169 3.359360 2.073675 45 H 3.538816 3.824925 6.766912 2.721645 2.044323 46 H 4.193408 4.642272 5.468442 2.623606 5.181688 47 H 3.433345 4.387888 6.569899 3.940015 5.961192 48 H 4.592857 3.471646 4.882121 3.367351 5.264867 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447081 6.433800 0.000000 9 N 9.150357 11.239245 7.628152 0.000000 10 C 1.317543 1.358377 5.740612 9.923184 0.000000 11 C 2.200592 1.319582 5.666470 11.312938 2.087823 12 C 2.440104 3.603158 3.364679 10.016996 3.477429 13 C 3.301012 4.419570 2.966891 9.999311 4.296999 14 C 4.615761 5.900857 2.476368 10.045216 5.734275 15 C 5.743687 6.938885 3.180574 10.374882 6.789092 16 C 4.730750 6.443283 1.300711 8.885528 6.000436 17 C 6.070707 8.069048 2.302828 7.749366 7.382791 18 C 5.265978 7.383833 1.381671 6.857003 6.569314 19 C 8.226191 10.372655 6.488061 1.157424 9.084275 20 C 5.639511 7.873021 2.467410 5.383527 6.861208 21 C 6.543181 8.787724 3.729533 4.825835 7.719448 22 C 7.257152 9.502163 4.874451 3.505135 8.326004 23 C 7.175891 9.386610 5.086508 2.591364 8.154034 24 C 6.359819 8.533590 4.254308 3.505570 7.342379 25 C 5.539157 7.738136 2.876187 4.826946 6.655095 26 C 4.021762 4.375269 4.426476 11.336560 4.656855 27 C 4.393865 4.490348 5.187817 11.513541 4.782441 28 C 5.474244 5.062759 6.533743 12.828764 5.625627 29 C 6.164325 5.512884 7.204711 13.912312 6.295182 30 C 5.905863 5.415556 6.681762 13.775875 6.199993 31 C 4.901758 4.864550 5.356419 12.552750 5.428462 32 H 2.098323 2.151024 6.363359 9.627906 1.081073 33 H 3.229524 2.146007 6.160081 12.258459 3.146859 34 H 3.252147 5.042327 1.918617 8.150430 4.395695 35 H 5.092262 6.131149 3.316609 10.936798 6.147735 36 H 6.945755 8.963584 3.345303 7.701513 8.242284 37 H 6.913988 9.108436 4.065499 5.629632 8.113139 38 H 8.084757 10.307717 5.830567 3.487447 9.120644 39 H 6.615092 8.680807 4.894461 3.488269 7.479032 40 H 5.133492 7.230827 2.532490 5.639869 6.228364 41 H 4.189719 4.565229 4.939106 10.715185 4.592491 42 H 7.109592 6.236664 8.277319 14.914519 7.117992 43 H 6.699384 6.080193 7.437633 14.682646 6.964906 44 H 3.266331 3.954834 4.073368 10.943938 4.121131 45 H 2.528053 4.182861 2.756394 9.188501 3.751839 46 H 5.641797 6.970896 3.005490 9.657348 6.672826 47 H 6.642233 7.926503 3.474451 10.554658 7.748809 48 H 6.090203 6.952539 4.187052 11.338862 6.994662 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391533 1.551704 0.000000 14 C 4.799105 2.544341 1.563211 0.000000 15 C 5.898181 3.918798 2.562605 1.535153 0.000000 16 C 5.462909 2.976888 2.526362 1.506948 2.481668 17 C 7.239471 4.809280 4.825171 3.916770 4.664933 18 C 6.687101 4.391045 4.274783 3.672812 4.350940 19 C 10.359575 8.947361 8.921851 8.919600 9.278014 20 C 7.392671 5.362196 5.284582 4.937099 5.489394 21 C 8.369219 6.395323 6.521597 6.142877 6.775354 22 C 9.241784 7.469140 7.585673 7.340095 7.892967 23 C 9.243474 7.657797 7.619678 7.538489 7.942996 24 C 8.369194 6.821592 6.595824 6.599883 6.886308 25 C 7.401456 5.630739 5.344801 5.240323 5.575417 26 C 3.313444 2.515640 1.525462 2.537342 2.997909 27 C 3.740162 3.584096 2.536407 3.621032 3.662575 28 C 4.397424 4.719195 3.806082 4.763611 4.651695 29 C 4.696400 5.076715 4.348454 5.118534 5.091571 30 C 4.358232 4.386370 3.844264 4.417066 4.633864 31 C 3.668084 3.103795 2.557271 3.122687 3.614679 32 H 3.131556 4.464276 5.221886 6.638358 7.639453 33 H 1.080373 2.860418 3.598961 4.874866 5.922989 34 H 4.404494 2.664626 1.930537 2.481073 3.076180 35 H 4.909184 2.737900 2.163811 1.091708 2.153263 36 H 8.162288 5.770421 5.884711 4.952552 5.661439 37 H 8.609456 6.547569 6.810307 6.305185 7.047563 38 H 10.073432 8.327022 8.544636 8.268866 8.870003 39 H 8.619471 7.278147 6.937782 7.076266 7.229408 40 H 6.861667 5.149913 4.633817 4.619385 4.805006 41 H 4.036949 3.830743 2.733549 3.865123 3.816581 42 H 5.526411 6.123679 5.431264 6.168386 6.054335 43 H 4.998168 5.062706 4.689753 5.088633 5.344593 44 H 2.719618 1.089644 2.184941 2.812677 4.224799 45 H 3.297439 1.089273 2.176718 2.737938 4.183665 46 H 6.080952 4.222873 2.784299 2.169418 1.091289 47 H 6.848303 4.710607 3.511980 2.171148 1.091836 48 H 5.884192 4.244411 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717527 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542485 4.933608 3.763208 2.452063 2.418972 25 C 4.161136 3.753898 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761674 10.287692 6.766975 27 C 4.877201 7.243034 6.561270 10.529278 7.377185 28 C 6.126729 8.530428 7.909938 11.864820 8.754487 29 C 6.576018 8.989371 8.553697 12.909123 9.548793 30 C 5.870217 8.219302 7.962838 12.722175 9.092856 31 C 4.531560 6.861880 6.611885 11.478689 7.764395 32 H 6.787071 7.986901 7.085129 8.883292 7.166597 33 H 5.739706 7.646833 7.230622 11.274901 8.085941 34 H 2.439528 4.188748 3.174150 7.094009 3.779781 35 H 2.120372 4.267240 4.332031 9.797814 5.703130 36 H 3.489435 1.079299 2.205186 6.597050 2.932812 37 H 4.820155 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644080 2.673056 3.401435 39 H 6.184583 5.870662 4.631904 2.673274 3.401518 40 H 3.784775 4.022195 2.686915 4.590047 2.148122 41 H 4.899603 7.145161 6.289971 9.773833 6.919533 42 H 7.639156 10.054630 9.629208 13.927036 10.618571 43 H 6.511061 8.775819 8.659593 13.610900 9.864583 44 H 3.387149 5.160310 5.010065 9.858259 6.122549 45 H 2.569932 3.956496 3.547388 8.105363 4.479158 46 H 2.769310 4.791212 4.198044 8.597429 5.102113 47 H 2.685094 4.464684 4.392285 9.448373 5.588359 48 H 3.436944 5.698709 5.407167 10.257769 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070355 9.025230 7.924650 6.718113 27 C 8.701732 9.608526 9.365073 8.151031 7.068826 28 C 10.081831 10.989914 10.723921 9.488906 8.429783 29 C 10.838669 11.845706 11.705931 10.526281 9.386625 30 C 10.316415 11.422377 11.444668 10.359963 9.132598 31 C 8.962952 10.091708 10.173519 9.140098 7.882070 32 H 7.934993 8.373641 8.096646 7.338545 6.842691 33 H 9.088296 10.046649 10.107730 9.217949 8.169356 34 H 5.104250 5.995076 5.838669 4.726273 3.538422 35 H 6.797006 8.065399 8.393764 7.543026 6.170856 36 H 2.929263 4.246324 5.260328 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082823 41 H 8.262989 9.055536 8.680476 7.413520 6.432216 42 H 11.915368 12.911658 12.743485 11.543397 10.425204 43 H 11.040860 12.198903 12.304749 11.266703 10.006844 44 H 7.076337 8.228522 8.539491 7.771658 6.543229 45 H 5.409787 6.502835 6.797618 6.086042 4.904876 46 H 6.455225 7.445001 7.325370 6.172396 4.940686 47 H 6.782792 7.941778 8.097634 7.136118 5.821992 48 H 7.837329 8.942444 8.944965 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389470 1.382171 32 H 5.625033 5.611861 6.428099 7.187699 7.198935 33 H 3.166928 3.691666 4.096339 4.084759 3.606311 34 H 3.200383 3.617376 4.999690 5.880588 5.636047 35 H 2.762819 4.037542 4.989286 5.046443 4.094391 36 H 7.308992 8.318705 9.600880 10.029834 9.215959 37 H 8.331261 9.142041 10.507930 11.150869 10.504451 38 H 10.045625 10.629558 12.012703 12.838470 12.368655 39 H 8.148549 8.190950 9.476253 10.606180 10.581257 40 H 5.904596 6.138649 7.477525 8.484035 8.322447 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988584 4.921050 4.976238 4.040822 45 H 3.461034 4.488503 5.708019 6.129332 5.423663 46 H 3.319631 3.649013 4.727631 5.433288 5.217088 47 H 4.007772 4.724208 5.633686 5.956774 5.404696 48 H 2.671906 3.194777 3.927227 4.236241 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465124 0.000000 33 H 3.108808 4.161478 0.000000 34 H 4.434502 5.026295 4.983595 0.000000 35 H 2.828090 7.126637 4.779175 3.483164 0.000000 36 H 7.861193 8.798037 8.573802 5.229439 5.211594 37 H 9.129049 8.396097 9.261327 5.632003 6.806415 38 H 11.022547 9.126383 10.880923 7.017267 8.931434 39 H 9.437235 7.384976 9.495028 5.012489 8.081795 40 H 7.130515 6.481956 7.592247 2.756285 5.633058 41 H 3.363428 5.278285 4.255503 3.182958 4.521411 42 H 3.383810 7.965810 4.849096 6.933385 6.052594 43 H 2.132515 7.984607 4.102599 6.554029 4.562903 44 H 2.800512 5.158917 2.676915 3.644975 2.560701 45 H 4.099164 4.603036 3.783528 2.559549 3.028969 46 H 4.242060 7.415985 6.260402 2.653081 3.060131 47 H 4.428565 8.596709 6.840290 3.880972 2.513985 48 H 3.069160 7.887750 5.750855 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708566 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292371 4.950988 2.470143 0.000000 41 H 8.221109 8.814565 10.098934 7.350818 5.456077 42 H 11.091095 12.233119 13.909616 11.582274 9.502349 43 H 9.723637 11.145097 13.113318 11.540812 9.239052 44 H 6.055959 7.086888 9.032277 8.286594 6.107776 45 H 4.864954 5.513095 7.318601 6.655901 4.598889 46 H 5.798741 6.885351 8.468932 6.399698 4.061977 47 H 5.351628 6.963106 8.869841 7.555835 5.164782 48 H 6.691866 8.110828 9.929631 8.105722 5.719961 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479379 5.975364 4.514482 0.000000 45 H 4.571325 7.187102 6.069814 1.770076 0.000000 46 H 3.490863 6.386955 6.050415 4.763252 4.411891 47 H 4.893537 6.869828 5.982834 4.908557 4.829304 48 H 3.558064 5.131257 4.544441 4.417565 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724518 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445730782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 0.000000719 0.000000259 2 9 0.000000133 0.000001253 0.000000629 3 9 -0.000000472 0.000000407 -0.000000042 4 8 -0.000000213 0.000000119 -0.000000255 5 7 0.000000486 -0.000000872 0.000000460 6 7 0.000000481 -0.000000074 0.000000347 7 7 0.000001558 -0.000000703 0.000000531 8 7 -0.000000191 -0.000000015 -0.000000306 9 7 -0.000000368 -0.000002219 -0.000001072 10 6 0.000001167 -0.000000691 0.000000052 11 6 0.000000731 -0.000000008 0.000000616 12 6 0.000000723 0.000000494 0.000000340 13 6 -0.000000025 0.000000214 0.000000281 14 6 -0.000000269 0.000000629 0.000000042 15 6 -0.000000746 0.000000664 -0.000000145 16 6 -0.000000039 0.000000740 0.000000254 17 6 -0.000000005 0.000000239 0.000000089 18 6 -0.000000177 0.000000050 -0.000000051 19 6 -0.000000608 -0.000001670 -0.000001214 20 6 -0.000000272 -0.000000550 -0.000000465 21 6 -0.000000000 -0.000000676 -0.000000167 22 6 -0.000000208 -0.000001095 -0.000000515 23 6 -0.000000278 -0.000001406 -0.000000669 24 6 -0.000000512 -0.000001196 -0.000000837 25 6 -0.000000432 -0.000000831 -0.000000562 26 6 0.000000242 0.000000520 0.000000193 27 6 -0.000000444 0.000000424 0.000000255 28 6 -0.000000141 0.000000596 -0.000000052 29 6 -0.000000075 0.000000931 0.000000477 30 6 0.000000042 0.000001157 0.000000551 31 6 0.000000499 0.000000851 0.000000351 32 1 0.000000992 -0.000001223 0.000000150 33 1 0.000000898 0.000000234 0.000000566 34 1 -0.000000088 -0.000000161 -0.000000125 35 1 0.000000001 0.000000851 0.000000515 36 1 -0.000000068 0.000000237 0.000000092 37 1 0.000000071 -0.000000458 -0.000000130 38 1 -0.000000044 -0.000001217 -0.000000572 39 1 -0.000000648 -0.000001391 -0.000000993 40 1 -0.000000517 -0.000000624 -0.000000616 41 1 -0.000000295 0.000000051 -0.000000110 42 1 -0.000000071 0.000001106 0.000000380 43 1 0.000000248 0.000001462 0.000000740 44 1 0.000000763 0.000000418 0.000000731 45 1 0.000000542 0.000000018 0.000000256 46 1 -0.000000808 0.000000597 -0.000000259 47 1 -0.000000756 0.000001097 -0.000000053 48 1 -0.000000687 0.000001001 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 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 0.000000394 RMS 0.000000099 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= -1.14D-11 DEPred=-4.78D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00287 0.00318 0.00425 0.00653 Eigenvalues --- 0.00855 0.01007 0.01298 0.01518 0.01653 Eigenvalues --- 0.01828 0.01935 0.02052 0.02125 0.02128 Eigenvalues --- 0.02178 0.02184 0.02214 0.02220 0.02232 Eigenvalues --- 0.02237 0.02240 0.02254 0.02264 0.02279 Eigenvalues --- 0.02291 0.02297 0.02300 0.02339 0.02418 Eigenvalues --- 0.02518 0.02521 0.02792 0.03325 0.04351 Eigenvalues --- 0.04737 0.04960 0.05153 0.05459 0.05518 Eigenvalues --- 0.05613 0.05978 0.06747 0.06969 0.07184 Eigenvalues --- 0.07458 0.08347 0.08549 0.09549 0.12741 Eigenvalues --- 0.15042 0.15609 0.15806 0.15966 0.15993 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16023 0.16093 0.16241 0.17251 0.17412 Eigenvalues --- 0.18743 0.19408 0.20455 0.22024 0.22080 Eigenvalues --- 0.22532 0.23017 0.23191 0.23365 0.23663 Eigenvalues --- 0.24133 0.24369 0.24631 0.24838 0.24984 Eigenvalues --- 0.25002 0.25237 0.25783 0.26040 0.26566 Eigenvalues --- 0.27954 0.29260 0.29620 0.30140 0.31020 Eigenvalues --- 0.32568 0.32969 0.33984 0.34550 0.34650 Eigenvalues --- 0.34704 0.34922 0.35018 0.35209 0.35481 Eigenvalues --- 0.35539 0.35566 0.35591 0.35606 0.35662 Eigenvalues --- 0.35919 0.35985 0.36074 0.36280 0.36622 Eigenvalues --- 0.38513 0.40604 0.40755 0.42458 0.42771 Eigenvalues --- 0.43317 0.43911 0.45800 0.46110 0.46878 Eigenvalues --- 0.47050 0.47315 0.47327 0.47870 0.48027 Eigenvalues --- 0.48535 0.48846 0.49747 0.51563 0.51991 Eigenvalues --- 0.52683 0.53224 0.54026 0.55854 0.60002 Eigenvalues --- 0.64678 0.66900 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.30880634D-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: 0.61124 0.38876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.378863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926439 6.673981 2 9 0 -1.988316 10.819625 2.821640 3 9 0 2.368683 9.374715 -0.053930 4 8 0 1.084358 8.418106 4.470992 5 7 0 1.125705 11.198082 5.088914 6 7 0 2.144369 10.918934 5.933720 7 7 0 2.700502 12.625120 4.565926 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769644 4.254606 11.989600 10 6 0 3.060450 11.797946 5.581509 11 6 0 1.478410 12.214607 4.284378 12 6 0 -0.101714 10.427979 5.116299 13 6 0 -0.055004 9.191332 4.180185 14 6 0 -1.351361 8.339598 4.374189 15 6 0 -1.369575 7.118398 3.444115 16 6 0 -1.478637 7.879727 5.803598 17 6 0 -2.193963 7.228440 8.034302 18 6 0 -0.874668 7.012498 7.765518 19 6 0 2.985515 4.722293 11.278235 20 6 0 0.120903 6.429460 8.682177 21 6 0 -0.114486 6.371053 10.060129 22 6 0 0.818262 5.809750 10.914036 23 6 0 2.013885 5.301528 10.396984 24 6 0 2.264319 5.361415 9.023460 25 6 0 1.322301 5.921896 8.177769 26 6 0 0.070372 9.649148 2.730455 27 6 0 1.179534 9.294244 1.966888 28 6 0 1.284290 9.733445 0.659012 29 6 0 0.321845 10.524092 0.058197 30 6 0 -0.789949 10.885374 0.808472 31 6 0 -0.892048 10.445702 2.114865 32 1 0 4.019571 11.849450 6.077645 33 1 0 0.822114 12.620310 3.528147 34 1 0 0.911357 7.972157 5.323309 35 1 0 -2.207658 8.975392 4.141063 36 1 0 -2.744240 7.002588 8.934897 37 1 0 -1.027538 6.781807 10.475319 38 1 0 0.628947 5.770595 11.980289 39 1 0 3.191498 4.967129 8.624177 40 1 0 1.510950 5.962909 7.112294 41 1 0 1.954253 8.676498 2.399704 42 1 0 0.442369 10.846412 -0.968791 43 1 0 -1.578159 11.502488 0.394377 44 1 0 -0.929895 11.080874 4.842131 45 1 0 -0.239427 10.104752 6.147354 46 1 0 -0.487777 6.499155 3.616980 47 1 0 -2.260851 6.514993 3.627511 48 1 0 -1.377758 7.428468 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647505 4.234263 4.799948 0.000000 5 N 5.482531 3.870515 5.596293 2.848123 0.000000 6 N 5.978607 5.174359 6.187639 3.085018 1.352516 7 N 7.666106 5.318586 5.658471 4.507760 2.188592 8 N 2.551342 5.245509 7.415060 2.763648 4.375879 9 N 9.341927 12.661164 13.161490 9.004164 10.140106 10 C 7.255852 5.836439 6.173229 4.069583 2.084640 11 C 6.630232 4.012950 5.261035 3.821456 1.343503 12 C 4.118041 2.996350 5.826104 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875238 2.438906 3.849366 15 C 3.697654 3.803866 5.594806 2.960659 5.057233 16 C 1.734487 4.218394 7.165716 2.938475 4.278417 17 C 1.718345 6.333305 9.531198 4.985968 5.954290 18 C 2.539999 6.338482 8.788809 4.082575 5.355821 19 C 8.187285 11.551210 12.265540 7.975712 9.148904 20 C 3.984752 7.620252 9.489288 4.755737 6.054826 21 C 4.699584 8.700388 10.838925 6.071747 7.039266 22 C 6.072197 9.922833 11.636540 6.956087 7.941077 23 C 6.758095 10.190821 11.222224 6.759767 7.983346 24 C 6.291536 9.291907 9.925547 5.608978 7.130483 25 C 4.977338 7.977221 8.987644 4.475251 6.117010 26 C 5.273797 2.369921 3.620821 2.360742 3.012516 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836243 3.613973 2.350146 4.948672 5.138926 30 C 6.924445 2.343768 3.605938 4.797342 4.699968 31 C 5.611084 1.356890 4.059933 3.683567 3.671835 32 H 8.044530 6.910631 6.815127 4.792800 3.126713 33 H 6.809633 3.411764 5.075139 4.314655 2.133282 34 H 4.117654 4.772266 5.745056 0.977366 3.241524 35 H 2.847756 2.278198 6.220959 3.355115 4.117048 36 H 2.453565 7.246593 10.609806 6.048827 6.882604 37 H 4.423284 8.706657 11.363211 6.571874 7.290631 38 H 6.768758 10.780706 12.682223 7.975353 8.786093 39 H 7.115194 9.734044 9.767977 5.796398 7.455895 40 H 4.919356 7.364935 7.983163 3.631315 5.625791 41 H 6.569715 4.507202 2.584488 2.261353 3.778456 42 H 8.867836 4.502923 2.591051 5.991666 6.106260 43 H 7.360820 2.554630 4.506213 5.763784 5.426068 44 H 4.183503 2.295841 6.145161 3.359360 2.073676 45 H 3.538824 3.824922 6.766913 2.721649 2.044322 46 H 4.193401 4.642267 5.468436 2.623608 5.181682 47 H 3.433330 4.387888 6.569901 3.940016 5.961190 48 H 4.592849 3.471639 4.882127 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433776 0.000000 9 N 9.150326 11.239196 7.628151 0.000000 10 C 1.317543 1.358377 5.740586 9.923134 0.000000 11 C 2.200591 1.319582 5.666454 11.312906 2.087823 12 C 2.440103 3.603158 3.364680 10.016997 3.477429 13 C 3.301020 4.419559 2.966889 9.999308 4.296999 14 C 4.615760 5.900851 2.476368 10.045215 5.734271 15 C 5.743692 6.938873 3.180577 10.374883 6.789090 16 C 4.730738 6.443274 1.300710 8.885527 6.000423 17 C 6.070693 8.069050 2.302828 7.749366 7.382780 18 C 5.265958 7.383817 1.381671 6.857002 6.569290 19 C 8.226160 10.372608 6.488060 1.157424 9.084227 20 C 5.639485 7.872995 2.467410 5.383526 6.861175 21 C 6.543156 8.787706 3.729533 4.825834 7.719419 22 C 7.257125 9.502137 4.874450 3.505135 8.325969 23 C 7.175861 9.386568 5.086507 2.591364 8.153989 24 C 6.359787 8.533538 4.254307 3.505570 7.342329 25 C 5.539128 7.738091 2.876186 4.826946 6.655050 26 C 4.021782 4.375265 4.426474 11.336555 4.656867 27 C 4.393891 4.490330 5.187812 11.513530 4.782452 28 C 5.474273 5.062747 6.533739 12.828752 5.625645 29 C 6.164354 5.512888 7.204709 13.912302 6.295207 30 C 5.905889 5.415572 6.681762 13.775871 6.200019 31 C 4.901779 4.864563 5.356420 12.552747 5.428483 32 H 2.098323 2.151024 6.363329 9.627842 1.081073 33 H 3.229524 2.146008 6.160071 12.258432 3.146860 34 H 3.252140 5.042294 1.918614 8.150425 4.395672 35 H 5.092260 6.131154 3.316608 10.936796 6.147736 36 H 6.945742 8.963593 3.345303 7.701513 8.242276 37 H 6.913966 9.108431 4.065499 5.629632 8.113117 38 H 8.084731 10.307697 5.830566 3.487447 9.120611 39 H 6.615060 8.680743 4.894460 3.488268 7.478975 40 H 5.133463 7.230773 2.532489 5.639868 6.228316 41 H 4.189742 4.565197 4.939100 10.715171 4.592494 42 H 7.109622 6.236670 8.277317 14.914509 7.118019 43 H 6.699408 6.080218 7.437634 14.682643 6.964935 44 H 3.266327 3.954841 4.073378 10.943945 4.121132 45 H 2.528045 4.182863 2.756395 9.188510 3.751836 46 H 5.641802 6.970873 3.005494 9.657350 6.672817 47 H 6.642234 7.926493 3.474451 10.554656 7.748804 48 H 6.090217 6.952533 4.187055 11.338864 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976892 2.526362 1.506948 2.481668 17 C 7.239483 4.809293 4.825174 3.916769 4.664927 18 C 6.687096 4.391052 4.274784 3.672812 4.350939 19 C 10.359545 8.947362 8.921848 8.919599 9.278015 20 C 7.392657 5.362201 5.284582 4.937099 5.489394 21 C 8.369214 6.395332 6.521599 6.142878 6.775353 22 C 9.241773 7.469147 7.585673 7.340095 7.892966 23 C 9.243448 7.657799 7.619676 7.538488 7.942997 24 C 8.369158 6.821590 6.595820 6.599882 6.886310 25 C 7.401424 5.630737 5.344797 5.240322 5.575418 26 C 3.313432 2.515640 1.525462 2.537342 2.997908 27 C 3.740134 3.584095 2.536407 3.621032 3.662576 28 C 4.397400 4.719194 3.806082 4.763612 4.651695 29 C 4.696391 5.076714 4.348454 5.118536 5.091571 30 C 4.358238 4.386371 3.844265 4.417068 4.633863 31 C 3.668090 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464276 5.221888 6.638353 7.639452 33 H 1.080373 2.860420 3.598942 4.874861 5.922972 34 H 4.404465 2.664625 1.930537 2.481075 3.076187 35 H 4.909191 2.737900 2.163811 1.091708 2.153264 36 H 8.162307 5.770437 5.884716 4.952552 5.661431 37 H 8.609462 6.547581 6.810311 6.305186 7.047560 38 H 10.073426 8.327031 8.544638 8.268867 8.870001 39 H 8.619424 7.278141 6.937776 7.076264 7.229411 40 H 6.861625 5.149906 4.633810 4.619383 4.805010 41 H 4.036910 3.830741 2.733548 3.865123 3.816582 42 H 5.526403 6.123678 5.431264 6.168388 6.054334 43 H 4.998183 5.062707 4.689753 5.088635 5.344591 44 H 2.719627 1.089644 2.184942 2.812685 4.224805 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080930 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761674 10.287687 6.766974 27 C 4.877199 7.243034 6.561266 10.529268 7.377180 28 C 6.126729 8.530428 7.909935 11.864809 8.754482 29 C 6.576019 8.989375 8.553697 12.909115 9.548791 30 C 5.870220 8.219309 7.962841 12.722171 9.092856 31 C 4.531564 6.861887 6.611889 11.478687 7.764397 32 H 6.787054 7.986879 7.085097 8.883230 7.166553 33 H 5.739709 7.646857 7.230625 11.274877 8.085935 34 H 2.439527 4.188748 3.174148 7.094004 3.779778 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820155 2.742004 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022194 2.686915 4.590047 2.148123 41 H 4.899599 7.145157 6.289964 9.773820 6.919524 42 H 7.639158 10.054634 9.629207 13.927026 10.618567 43 H 6.511065 8.775828 8.659597 13.610897 9.864585 44 H 3.387164 5.160337 5.010083 9.858267 6.122563 45 H 2.569932 3.956508 3.547397 8.105372 4.479167 46 H 2.769311 4.791207 4.198044 8.597431 5.102114 47 H 2.685091 4.464672 4.392279 9.448371 5.588356 48 H 3.436944 5.698704 5.407166 10.257771 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070354 9.025226 7.924643 6.718107 27 C 8.701728 9.608521 9.365064 8.151019 7.068815 28 C 10.081828 10.989908 10.723912 9.488893 8.429772 29 C 10.838669 11.845703 11.705925 10.526271 9.386616 30 C 10.316419 11.422378 11.444666 10.359957 9.132593 31 C 8.962957 10.091711 10.173518 9.140094 7.882066 32 H 7.934950 8.373592 8.096588 7.338483 6.842637 33 H 9.088301 10.046647 10.107710 9.217917 8.169328 34 H 5.104248 5.995073 5.838664 4.726267 3.538416 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929264 4.246325 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262982 9.055528 8.680464 7.413505 6.432203 42 H 11.915368 12.911655 12.743478 11.543386 10.425195 43 H 11.040866 12.198907 12.304748 11.266698 10.006841 44 H 7.076356 8.228538 8.539501 7.771662 6.543235 45 H 5.409799 6.502846 6.797627 6.086048 4.904882 46 H 6.455225 7.445002 7.325372 6.172399 4.940689 47 H 6.782786 7.941773 8.097631 7.136118 5.821992 48 H 7.837329 8.942444 8.944967 7.838078 6.554918 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625050 5.611881 6.428128 7.187733 7.198966 33 H 3.166897 3.691611 4.096283 4.084721 3.606298 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308997 8.318704 9.600881 10.029839 9.215968 37 H 8.331265 9.142040 10.507930 11.150872 10.504458 38 H 10.045626 10.629555 12.012700 12.838470 12.368658 39 H 8.148539 8.190935 9.476237 10.606166 10.581247 40 H 5.904587 6.138635 7.477511 8.484023 8.322438 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921043 4.976231 4.040817 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724210 5.633689 5.956777 5.404698 48 H 2.671908 3.194782 3.927232 4.236242 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026273 4.983563 0.000000 35 H 2.828095 7.126636 4.779186 3.483165 0.000000 36 H 7.861202 8.798017 8.573835 5.229438 5.211595 37 H 9.129057 8.396062 9.261346 5.632002 6.806415 38 H 11.022551 9.126336 10.880929 7.017265 8.931434 39 H 9.437227 7.384909 9.494982 5.012481 8.081792 40 H 7.130508 6.481901 7.592207 2.756276 5.633056 41 H 3.363428 5.278298 4.255441 3.182954 4.521413 42 H 3.383810 7.965848 4.849059 6.933384 6.052601 43 H 2.132515 7.984642 4.102602 6.554029 4.562910 44 H 2.800509 5.158917 2.676930 3.644978 2.560708 45 H 4.099162 4.603031 3.783536 2.559554 3.028959 46 H 4.242054 7.415978 6.260371 2.653088 3.060131 47 H 4.428566 8.596703 6.840282 3.880975 2.513987 48 H 3.069157 7.887760 5.750836 3.754152 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814561 10.098926 7.350800 5.456060 42 H 11.091100 12.233123 13.909615 11.582258 9.502337 43 H 9.723648 11.145107 13.113324 11.540804 9.239045 44 H 6.055989 7.086912 9.032295 8.286594 6.107777 45 H 4.864968 5.513108 7.318614 6.655905 4.598891 46 H 5.798734 6.885351 8.468932 6.399703 4.061982 47 H 5.351614 6.963098 8.869835 7.555837 5.164785 48 H 6.691858 8.110826 9.929631 8.105726 5.719965 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975357 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490858 6.386948 6.050409 4.763256 4.411894 47 H 4.893538 6.869831 5.982837 4.908566 4.829301 48 H 3.558072 5.131258 4.544437 4.417568 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450381769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3493 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2862 33. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 0.000000173 0.000000764 0.000000282 2 9 0.000000363 0.000001133 0.000000661 3 9 -0.000000429 0.000000397 -0.000000084 4 8 -0.000000203 -0.000000011 -0.000000116 5 7 0.000000830 -0.000000101 0.000000413 6 7 0.000000868 -0.000000862 -0.000000005 7 7 0.000000891 -0.000000332 0.000000539 8 7 -0.000000149 -0.000000036 -0.000000248 9 7 -0.000000577 -0.000002108 -0.000001250 10 6 0.000000941 -0.000000877 0.000000315 11 6 0.000000929 -0.000000082 0.000000469 12 6 0.000000490 0.000000214 0.000000396 13 6 0.000000123 0.000000314 0.000000193 14 6 -0.000000224 0.000000601 0.000000240 15 6 -0.000000637 0.000000856 -0.000000049 16 6 -0.000000393 0.000000630 -0.000000041 17 6 -0.000000124 0.000000333 0.000000077 18 6 -0.000000239 -0.000000101 0.000000072 19 6 -0.000000099 -0.000001974 -0.000000715 20 6 -0.000000206 -0.000000520 -0.000000289 21 6 -0.000000079 -0.000000646 -0.000000330 22 6 -0.000000298 -0.000001018 -0.000000492 23 6 -0.000000461 -0.000001305 -0.000000858 24 6 -0.000000484 -0.000001209 -0.000000975 25 6 -0.000000417 -0.000000805 -0.000000591 26 6 0.000000020 0.000000573 0.000000211 27 6 -0.000000230 0.000000383 0.000000055 28 6 -0.000000139 0.000000532 0.000000098 29 6 -0.000000094 0.000000980 0.000000353 30 6 0.000000117 0.000001157 0.000000555 31 6 0.000000177 0.000000939 0.000000522 32 1 0.000001060 -0.000001189 0.000000144 33 1 0.000000965 0.000000207 0.000000737 34 1 -0.000000176 -0.000000123 -0.000000196 35 1 -0.000000005 0.000000947 0.000000386 36 1 -0.000000002 0.000000295 0.000000094 37 1 0.000000117 -0.000000469 -0.000000148 38 1 -0.000000004 -0.000001226 -0.000000499 39 1 -0.000000647 -0.000001429 -0.000000964 40 1 -0.000000553 -0.000000650 -0.000000604 41 1 -0.000000320 0.000000070 -0.000000162 42 1 -0.000000082 0.000001107 0.000000386 43 1 0.000000265 0.000001456 0.000000749 44 1 0.000000685 0.000000446 0.000000622 45 1 0.000000537 0.000000062 0.000000356 46 1 -0.000000811 0.000000560 -0.000000267 47 1 -0.000000789 0.000001084 -0.000000056 48 1 -0.000000679 0.000001030 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 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 0.000000454 RMS 0.000000101 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= 5.91D-12 DEPred=-2.38D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00283 0.00354 0.00427 0.00647 Eigenvalues --- 0.00823 0.01008 0.01260 0.01514 0.01645 Eigenvalues --- 0.01830 0.01930 0.02045 0.02123 0.02125 Eigenvalues --- 0.02177 0.02184 0.02215 0.02220 0.02226 Eigenvalues --- 0.02232 0.02238 0.02254 0.02264 0.02280 Eigenvalues --- 0.02281 0.02297 0.02302 0.02340 0.02450 Eigenvalues --- 0.02455 0.02530 0.02796 0.03280 0.04324 Eigenvalues --- 0.04732 0.04993 0.05164 0.05521 0.05530 Eigenvalues --- 0.05618 0.06003 0.06755 0.06991 0.07123 Eigenvalues --- 0.07481 0.08224 0.08563 0.09584 0.12877 Eigenvalues --- 0.15148 0.15497 0.15794 0.15968 0.15990 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16022 0.16081 0.16233 0.17262 0.17342 Eigenvalues --- 0.18978 0.19574 0.20395 0.21829 0.22029 Eigenvalues --- 0.22419 0.23024 0.23164 0.23355 0.23682 Eigenvalues --- 0.24142 0.24447 0.24574 0.24820 0.24985 Eigenvalues --- 0.25003 0.25215 0.25782 0.26016 0.26266 Eigenvalues --- 0.28119 0.29287 0.29603 0.30275 0.30994 Eigenvalues --- 0.32876 0.33113 0.33919 0.34566 0.34672 Eigenvalues --- 0.34708 0.34918 0.35018 0.35354 0.35484 Eigenvalues --- 0.35540 0.35571 0.35597 0.35604 0.35666 Eigenvalues --- 0.35925 0.36057 0.36093 0.36294 0.36664 Eigenvalues --- 0.38477 0.40418 0.40723 0.42548 0.42746 Eigenvalues --- 0.43371 0.43892 0.45972 0.46111 0.46859 Eigenvalues --- 0.47030 0.47327 0.47415 0.47838 0.48128 Eigenvalues --- 0.48546 0.48847 0.49906 0.51470 0.51971 Eigenvalues --- 0.52621 0.53212 0.54062 0.55864 0.60024 Eigenvalues --- 0.64546 0.66833 1.30975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.21916326D-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: 0.47775 0.52225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 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-0.00000 0.00000 -0.00000 -0.00000 -3.13384 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00431 0.00000 0.00000 -0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 -0.00000 0.00000 -0.00000 -3.12683 D102 0.01500 -0.00000 -0.00000 0.00000 -0.00000 0.01500 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000028 0.000004 NO Predicted change in Energy=-4.234631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926477 6.673992 2 9 0 -1.988317 10.819612 2.821635 3 9 0 2.368697 9.374725 -0.053923 4 8 0 1.084366 8.418109 4.470996 5 7 0 1.125691 11.198094 5.088910 6 7 0 2.144365 10.918952 5.933707 7 7 0 2.700464 12.625159 4.565925 8 7 0 -0.492536 7.381467 6.490037 9 7 0 3.769630 4.254564 11.989591 10 6 0 3.060431 11.797980 5.581498 11 6 0 1.478376 12.214633 4.284383 12 6 0 -0.101719 10.427977 5.116299 13 6 0 -0.055000 9.191331 4.180186 14 6 0 -1.351353 8.339590 4.374186 15 6 0 -1.369555 7.118386 3.444119 16 6 0 -1.478632 7.879727 5.803597 17 6 0 -2.193952 7.228476 8.034314 18 6 0 -0.874664 7.012505 7.765521 19 6 0 2.985504 4.722259 11.278228 20 6 0 0.120904 6.429457 8.682177 21 6 0 -0.114469 6.371081 10.060134 22 6 0 0.818275 5.809768 10.914039 23 6 0 2.013878 5.301505 10.396979 24 6 0 2.264295 5.361360 9.023451 25 6 0 1.322281 5.921852 8.177763 26 6 0 0.070378 9.649146 2.730455 27 6 0 1.179544 9.294249 1.966892 28 6 0 1.284301 9.733449 0.659016 29 6 0 0.321853 10.524090 0.058198 30 6 0 -0.789946 10.885366 0.808470 31 6 0 -0.892046 10.445695 2.114863 32 1 0 4.019555 11.849493 6.077628 33 1 0 0.822069 12.620334 3.528160 34 1 0 0.911361 7.972155 5.323310 35 1 0 -2.207653 8.975377 4.141053 36 1 0 -2.744226 7.002643 8.934916 37 1 0 -1.027505 6.781867 10.475328 38 1 0 0.628974 5.770638 11.980294 39 1 0 3.191458 4.967042 8.624163 40 1 0 1.510917 5.962842 7.112285 41 1 0 1.954265 8.676506 2.399710 42 1 0 0.442377 10.846410 -0.968790 43 1 0 -1.578158 11.502476 0.394373 44 1 0 -0.929908 11.080863 4.842134 45 1 0 -0.239425 10.104749 6.147355 46 1 0 -0.487757 6.499146 3.616992 47 1 0 -2.260831 6.514977 3.627510 48 1 0 -1.377732 7.428451 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482499 3.870508 5.596291 2.848129 0.000000 6 N 5.978586 5.174352 6.187623 3.085018 1.352516 7 N 7.666072 5.318572 5.658479 4.507777 2.188592 8 N 2.551342 5.245510 7.415062 2.763652 4.375895 9 N 9.341927 12.661170 13.161493 9.004167 10.140139 10 C 7.255826 5.836429 6.173219 4.069592 2.084640 11 C 6.630195 4.012938 5.261050 3.821473 1.343503 12 C 4.118008 2.996350 5.826104 2.421318 1.449264 13 C 4.045239 2.869612 4.882174 1.407336 2.499382 14 C 2.847168 2.994437 5.875239 2.438906 3.849367 15 C 3.697675 3.803870 5.594809 2.960656 5.057234 16 C 1.734486 4.218389 7.165718 2.938476 4.278416 17 C 1.718345 6.333291 9.531198 4.985963 5.954268 18 C 2.539999 6.338477 8.788810 4.082574 5.355821 19 C 8.187285 11.551215 12.265542 7.975716 9.148934 20 C 3.984752 7.620251 9.489290 4.755738 6.054838 21 C 4.699585 8.700379 10.838918 6.071737 7.039255 22 C 6.072198 9.922827 11.636533 6.956080 7.941076 23 C 6.758094 10.190825 11.222226 6.759770 7.983372 24 C 6.291535 9.291918 9.925559 5.608992 7.130532 25 C 4.977337 7.977231 8.987656 4.475268 6.117057 26 C 5.273787 2.369921 3.620821 2.360742 3.012513 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590383 4.070221 1.346432 4.037485 4.668437 29 C 7.836236 3.613973 2.350146 4.948673 5.138920 30 C 6.924434 2.343768 3.605937 4.797342 4.699961 31 C 5.611071 1.356890 4.059933 3.683567 3.671828 32 H 8.044509 6.910620 6.815110 4.792807 3.126713 33 H 6.809590 3.411751 5.075171 4.314676 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241538 35 H 2.847753 2.278196 6.220955 3.355115 4.117048 36 H 2.453565 7.246576 10.609806 6.048822 6.882575 37 H 4.423285 8.706639 11.363196 6.571856 7.290597 38 H 6.768760 10.780695 12.682210 7.975340 8.786079 39 H 7.115192 9.734063 9.767998 5.796421 7.455965 40 H 4.919353 7.364953 7.983186 3.631348 5.625861 41 H 6.569714 4.507202 2.584488 2.261354 3.778457 42 H 8.867830 4.502923 2.591051 5.991666 6.106253 43 H 7.360807 2.554630 4.506213 5.763784 5.426060 44 H 4.183457 2.295843 6.145167 3.359360 2.073676 45 H 3.538792 3.824927 6.766911 2.721645 2.044322 46 H 4.193421 4.642273 5.468446 2.623606 5.181686 47 H 3.433364 4.387891 6.569904 3.940015 5.961192 48 H 4.592868 3.471648 4.882127 3.367352 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447083 6.433798 0.000000 9 N 9.150370 11.239252 7.628151 0.000000 10 C 1.317543 1.358377 5.740611 9.923193 0.000000 11 C 2.200591 1.319582 5.666472 11.312947 2.087823 12 C 2.440103 3.603158 3.364687 10.017011 3.477429 13 C 3.301018 4.419565 2.966893 9.999314 4.297000 14 C 4.615762 5.900855 2.476366 10.045213 5.734275 15 C 5.743691 6.938880 3.180565 10.374864 6.789092 16 C 4.730743 6.443276 1.300711 8.885527 6.000428 17 C 6.070680 8.069028 2.302828 7.749366 7.382765 18 C 5.265966 7.383822 1.381671 6.857002 6.569300 19 C 8.226202 10.372660 6.488060 1.157424 9.084281 20 C 5.639507 7.873016 2.467409 5.383526 6.861200 21 C 6.543153 8.787699 3.729532 4.825835 7.719417 22 C 7.257132 9.502143 4.874449 3.505135 8.325980 23 C 7.175899 9.386612 5.086506 2.591364 8.154037 24 C 6.359852 8.533613 4.254308 3.505570 7.342408 25 C 5.539188 7.738157 2.876187 4.826946 6.655121 26 C 4.021772 4.375266 4.426476 11.336560 4.656861 27 C 4.393878 4.490338 5.187815 11.513534 4.782445 28 C 5.474258 5.062751 6.533741 12.828756 5.625634 29 C 6.164339 5.512883 7.204711 13.912306 6.295192 30 C 5.905875 5.415562 6.681764 13.775875 6.200005 31 C 4.901768 4.864555 5.356421 12.552752 5.428472 32 H 2.098323 2.151024 6.363357 9.627913 1.081073 33 H 3.229524 2.146008 6.160084 12.258468 3.146860 34 H 3.252152 5.042318 1.918617 8.150429 4.395691 35 H 5.092263 6.131153 3.316610 10.936798 6.147737 36 H 6.945722 8.963561 3.345303 7.701513 8.242252 37 H 6.913938 9.108394 4.065496 5.629632 8.113087 38 H 8.084723 10.307686 5.830564 3.487447 9.120605 39 H 6.615148 8.680848 4.894461 3.488268 7.479084 40 H 5.133549 7.230867 2.532491 5.639869 6.228414 41 H 4.189730 4.565212 4.939103 10.715174 4.592492 42 H 7.109606 6.236664 8.277318 14.914513 7.118003 43 H 6.699396 6.080203 7.437635 14.682648 6.964919 44 H 3.266329 3.954838 4.073378 10.943956 4.121131 45 H 2.528047 4.182862 2.756404 9.188520 3.751836 46 H 5.641800 6.970886 3.005478 9.657324 6.672823 47 H 6.642235 7.926499 3.474439 10.554635 7.748807 48 H 6.090211 6.952537 4.187044 11.338844 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391527 1.551704 0.000000 14 C 4.799103 2.544342 1.563212 0.000000 15 C 5.898177 3.918799 2.562606 1.535153 0.000000 16 C 5.462904 2.976886 2.526361 1.506947 2.481668 17 C 7.239457 4.809268 4.825165 3.916770 4.664938 18 C 6.687096 4.391044 4.274781 3.672810 4.350936 19 C 10.359583 8.947375 8.921853 8.919596 9.277997 20 C 7.392671 5.362201 5.284582 4.937097 5.489385 21 C 8.369202 6.395316 6.521589 6.142874 6.775349 22 C 9.241772 7.469138 7.585667 7.340092 7.892958 23 C 9.243480 7.657809 7.619679 7.538486 7.942981 24 C 8.369216 6.821617 6.595833 6.599881 6.886287 25 C 7.401477 5.630763 5.344811 5.240321 5.575397 26 C 3.313438 2.515640 1.525462 2.537343 2.997911 27 C 3.740148 3.584095 2.536407 3.621033 3.662578 28 C 4.397411 4.719194 3.806082 4.763613 4.651699 29 C 4.696394 5.076715 4.348453 5.118536 5.091575 30 C 4.358234 4.386371 3.844264 4.417068 4.633868 31 C 3.668086 3.103796 2.557271 3.122689 3.614682 32 H 3.131556 4.464276 5.221888 6.638358 7.639454 33 H 1.080373 2.860420 3.598952 4.874864 5.922982 34 H 4.404486 2.664629 1.930538 2.481073 3.076176 35 H 4.909188 2.737902 2.163812 1.091708 2.153264 36 H 8.162271 5.770407 5.884705 4.952553 5.661446 37 H 8.609424 6.547548 6.810293 6.305181 7.047563 38 H 10.073411 8.327013 8.544627 8.268863 8.869997 39 H 8.619508 7.278182 6.937798 7.076264 7.229383 40 H 6.861704 5.149950 4.633836 4.619384 4.804981 41 H 4.036930 3.830741 2.733548 3.865124 3.816583 42 H 5.526405 6.123678 5.431264 6.168388 6.054339 43 H 4.998174 5.062708 4.689753 5.088635 5.344596 44 H 2.719624 1.089644 2.184942 2.812680 4.224803 45 H 3.297441 1.089273 2.176717 2.737937 4.183664 46 H 6.080944 4.222873 2.784299 2.169418 1.091289 47 H 6.848301 4.710607 3.511981 2.171148 1.091836 48 H 5.884190 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869687 6.254419 5.761672 10.287691 6.766974 27 C 4.877200 7.243031 6.561266 10.529271 7.377181 28 C 6.126729 8.530425 7.909935 11.864812 8.754483 29 C 6.576018 8.989370 8.553695 12.909118 9.548791 30 C 5.870218 8.219301 7.962838 12.722175 9.092856 31 C 4.531560 6.861877 6.611885 11.478692 7.764396 32 H 6.787062 7.986870 7.085112 8.883296 7.166585 33 H 5.739704 7.646826 7.230621 11.274909 8.085943 34 H 2.439527 4.188744 3.174147 7.094007 3.779779 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148122 41 H 4.899601 7.145157 6.289966 9.773823 6.919526 42 H 7.639157 10.054629 9.629206 13.927030 10.618568 43 H 6.511062 8.775818 8.659594 13.610902 9.864584 44 H 3.387150 5.160301 5.010068 9.858276 6.122558 45 H 2.569928 3.956480 3.547388 8.105382 4.479166 46 H 2.769311 4.791217 4.198038 8.597407 5.102100 47 H 2.685094 4.464692 4.392280 9.448352 5.588348 48 H 3.436944 5.698714 5.407163 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070348 9.025229 7.924656 6.718120 27 C 8.701720 9.608514 9.365067 8.151032 7.068829 28 C 10.081820 10.989902 10.723914 9.488905 8.429784 29 C 10.838661 11.845697 11.705927 10.526282 9.386627 30 C 10.316410 11.422372 11.444668 10.359968 9.132603 31 C 8.962948 10.091705 10.173521 9.140106 7.882077 32 H 7.934954 8.373609 8.096646 7.338574 6.842717 33 H 9.088286 10.046642 10.107736 9.217968 8.169374 34 H 5.104240 5.995067 5.838667 4.726280 3.538431 35 H 6.797006 8.065398 8.393764 7.543026 6.170856 36 H 2.929268 4.246327 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055521 8.680467 7.413519 6.432217 42 H 11.915360 12.911649 12.743480 11.543398 10.425206 43 H 11.040857 12.198901 12.304751 11.266709 10.006851 44 H 7.076334 8.228524 8.539506 7.771683 6.543253 45 H 5.409780 6.502835 6.797634 6.086072 4.904906 46 H 6.455217 7.444989 7.325350 6.172370 4.940661 47 H 6.782789 7.941770 8.097614 7.136089 5.821966 48 H 7.837324 8.942435 8.944950 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625042 5.611870 6.428111 7.187714 7.198949 33 H 3.166912 3.691638 4.096310 4.084739 3.606303 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762820 4.037543 4.989288 5.046446 4.094394 36 H 7.308988 8.318701 9.600878 10.029833 9.215958 37 H 8.331248 9.142024 10.507914 11.150856 10.504441 38 H 10.045615 10.629543 12.012688 12.838458 12.368647 39 H 8.148560 8.190957 9.476257 10.606185 10.581266 40 H 5.904610 6.138660 7.477534 8.484044 8.322457 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988582 4.921049 4.976237 4.040823 45 H 3.461033 4.488502 5.708018 6.129332 5.423664 46 H 3.319632 3.649016 4.727634 5.433291 5.217091 47 H 4.007774 4.724212 5.633691 5.956780 5.404701 48 H 2.671909 3.194781 3.927233 4.236247 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465135 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026292 4.983584 0.000000 35 H 2.828092 7.126639 4.779180 3.483165 0.000000 36 H 7.861190 8.797999 8.573793 5.229434 5.211594 37 H 9.129039 8.396035 9.261304 5.631987 6.806414 38 H 11.022540 9.126334 10.880909 7.017255 8.931434 39 H 9.437247 7.385033 9.495058 5.012502 8.081796 40 H 7.130528 6.482009 7.592277 2.756308 5.633059 41 H 3.363428 5.278290 4.255472 3.182954 4.521411 42 H 3.383810 7.965826 4.849076 6.933384 6.052596 43 H 2.132516 7.984623 4.102599 6.554029 4.562905 44 H 2.800514 5.158917 2.676924 3.644979 2.560706 45 H 4.099165 4.603032 3.783533 2.559554 3.028968 46 H 4.242062 7.415983 6.260389 2.653075 3.060131 47 H 4.428568 8.596708 6.840287 3.880967 2.513986 48 H 3.069163 7.887756 5.750848 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221105 8.814546 10.098914 7.350823 5.456088 42 H 11.091095 12.233107 13.909603 11.582278 9.502357 43 H 9.723636 11.145090 13.113313 11.540822 9.239062 44 H 6.055947 7.086873 9.032272 8.286628 6.107811 45 H 4.864935 5.513072 7.318593 6.655942 4.598932 46 H 5.798748 6.885349 8.468922 6.399666 4.061944 47 H 5.351640 6.963113 8.869838 7.555799 5.164745 48 H 6.691873 8.110828 9.929624 8.105698 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479377 5.975363 4.514484 0.000000 45 H 4.571323 7.187102 6.069815 1.770076 0.000000 46 H 3.490865 6.386959 6.050418 4.763255 4.411890 47 H 4.893540 6.869834 5.982839 4.908562 4.829302 48 H 3.558068 5.131263 4.544445 4.417570 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448485118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000197 0.000000721 0.000000288 2 9 0.000000260 0.000001190 0.000000696 3 9 -0.000000395 0.000000371 -0.000000088 4 8 -0.000000161 0.000000046 -0.000000195 5 7 0.000000665 -0.000000287 0.000000713 6 7 0.000000632 -0.000000588 0.000000053 7 7 0.000001224 -0.000000446 0.000000676 8 7 -0.000000175 0.000000158 -0.000000200 9 7 -0.000000424 -0.000002179 -0.000001122 10 6 0.000001030 -0.000000697 0.000000124 11 6 0.000000851 -0.000000421 0.000000260 12 6 0.000000711 0.000000533 0.000000398 13 6 -0.000000051 0.000000116 0.000000220 14 6 -0.000000188 0.000000756 0.000000051 15 6 -0.000000718 0.000000792 -0.000000099 16 6 0.000000070 0.000000513 0.000000271 17 6 -0.000000001 0.000000218 0.000000064 18 6 -0.000000209 -0.000000044 -0.000000045 19 6 -0.000000466 -0.000001765 -0.000001060 20 6 -0.000000252 -0.000000516 -0.000000414 21 6 -0.000000063 -0.000000634 -0.000000264 22 6 -0.000000243 -0.000001105 -0.000000502 23 6 -0.000000277 -0.000001394 -0.000000760 24 6 -0.000000443 -0.000001182 -0.000000812 25 6 -0.000000502 -0.000000794 -0.000000595 26 6 0.000000100 0.000000567 0.000000192 27 6 -0.000000286 0.000000390 0.000000129 28 6 -0.000000226 0.000000618 0.000000023 29 6 -0.000000039 0.000000921 0.000000404 30 6 0.000000053 0.000001170 0.000000601 31 6 0.000000321 0.000000896 0.000000370 32 1 0.000001030 -0.000001218 0.000000176 33 1 0.000000953 0.000000229 0.000000633 34 1 -0.000000189 -0.000000167 -0.000000130 35 1 0.000000005 0.000000916 0.000000425 36 1 -0.000000059 0.000000245 0.000000096 37 1 0.000000071 -0.000000509 -0.000000156 38 1 -0.000000047 -0.000001258 -0.000000527 39 1 -0.000000646 -0.000001365 -0.000000973 40 1 -0.000000517 -0.000000607 -0.000000601 41 1 -0.000000317 0.000000056 -0.000000153 42 1 -0.000000075 0.000001104 0.000000380 43 1 0.000000267 0.000001455 0.000000758 44 1 0.000000660 0.000000445 0.000000639 45 1 0.000000492 0.000000029 0.000000322 46 1 -0.000000775 0.000000579 -0.000000239 47 1 -0.000000770 0.000001106 -0.000000042 48 1 -0.000000682 0.000001037 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002179 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 0.000000302 RMS 0.000000062 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= 2.27D-12 DEPred=-4.23D-11 R=-5.37D-02 Trust test=-5.37D-02 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00272 0.00298 0.00426 0.00654 Eigenvalues --- 0.00855 0.01006 0.01290 0.01558 0.01651 Eigenvalues --- 0.01830 0.01933 0.02065 0.02123 0.02125 Eigenvalues --- 0.02177 0.02185 0.02215 0.02219 0.02231 Eigenvalues --- 0.02238 0.02239 0.02255 0.02264 0.02280 Eigenvalues --- 0.02295 0.02298 0.02303 0.02342 0.02423 Eigenvalues --- 0.02511 0.02535 0.02805 0.03297 0.04363 Eigenvalues --- 0.04750 0.04953 0.05159 0.05457 0.05510 Eigenvalues --- 0.05608 0.05989 0.06738 0.07028 0.07265 Eigenvalues --- 0.07469 0.08237 0.08574 0.09543 0.12713 Eigenvalues --- 0.14836 0.15577 0.15779 0.15966 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16024 0.16088 0.16218 0.17178 0.17360 Eigenvalues --- 0.18702 0.19437 0.20720 0.22010 0.22043 Eigenvalues --- 0.22586 0.23021 0.23207 0.23384 0.23678 Eigenvalues --- 0.24141 0.24419 0.24635 0.24811 0.24982 Eigenvalues --- 0.25003 0.25173 0.25794 0.26043 0.26398 Eigenvalues --- 0.28117 0.29239 0.29617 0.30135 0.31022 Eigenvalues --- 0.32722 0.32957 0.33979 0.34543 0.34640 Eigenvalues --- 0.34704 0.34923 0.34989 0.35228 0.35480 Eigenvalues --- 0.35537 0.35568 0.35592 0.35603 0.35668 Eigenvalues --- 0.35915 0.35988 0.36078 0.36293 0.36674 Eigenvalues --- 0.38591 0.40467 0.40839 0.42518 0.42769 Eigenvalues --- 0.43369 0.44047 0.45813 0.46111 0.46888 Eigenvalues --- 0.47012 0.47309 0.47320 0.47897 0.48054 Eigenvalues --- 0.48524 0.48813 0.49652 0.51560 0.51996 Eigenvalues --- 0.52638 0.53199 0.54006 0.55826 0.60019 Eigenvalues --- 0.64757 0.66915 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.05974021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71051 0.28949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 0.00000 1.92450 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -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 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.114054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926455 6.673986 2 9 0 -1.988313 10.819621 2.821640 3 9 0 2.368689 9.374717 -0.053928 4 8 0 1.084363 8.418105 4.470993 5 7 0 1.125701 11.198087 5.088910 6 7 0 2.144375 10.918937 5.933703 7 7 0 2.700478 12.625148 4.565927 8 7 0 -0.492536 7.381474 6.490039 9 7 0 3.769636 4.254586 11.989598 10 6 0 3.060444 11.797964 5.581495 11 6 0 1.478388 12.214626 4.284385 12 6 0 -0.101713 10.427976 5.116300 13 6 0 -0.055001 9.191330 4.180186 14 6 0 -1.351356 8.339594 4.374188 15 6 0 -1.369565 7.118392 3.444117 16 6 0 -1.478634 7.879727 5.803598 17 6 0 -2.193958 7.228455 8.034307 18 6 0 -0.874667 7.012501 7.765519 19 6 0 2.985508 4.722277 11.278233 20 6 0 0.120903 6.429458 8.682177 21 6 0 -0.114480 6.371065 10.060132 22 6 0 0.818266 5.809757 10.914038 23 6 0 2.013880 5.301517 10.396983 24 6 0 2.264307 5.361390 9.023457 25 6 0 1.322291 5.921876 8.177767 26 6 0 0.070376 9.649147 2.730455 27 6 0 1.179539 9.294245 1.966889 28 6 0 1.284295 9.733445 0.659013 29 6 0 0.321849 10.524091 0.058198 30 6 0 -0.789947 10.885371 0.808472 31 6 0 -0.892045 10.445699 2.114865 32 1 0 4.019569 11.849471 6.077624 33 1 0 0.822081 12.620333 3.528165 34 1 0 0.911360 7.972154 5.323309 35 1 0 -2.207654 8.975386 4.141059 36 1 0 -2.744235 7.002611 8.934905 37 1 0 -1.027525 6.781834 10.475323 38 1 0 0.628957 5.770614 11.980292 39 1 0 3.191479 4.967090 8.624173 40 1 0 1.510935 5.962879 7.112291 41 1 0 1.954258 8.676499 2.399705 42 1 0 0.442372 10.846410 -0.968791 43 1 0 -1.578157 11.502484 0.394377 44 1 0 -0.929899 11.080867 4.842135 45 1 0 -0.239421 10.104748 6.147355 46 1 0 -0.487768 6.499150 3.616986 47 1 0 -2.260842 6.514986 3.627510 48 1 0 -1.377745 7.428460 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482519 3.870509 5.596292 2.848128 0.000000 6 N 5.978604 5.174352 6.187622 3.085014 1.352516 7 N 7.666092 5.318574 5.658485 4.507777 2.188592 8 N 2.551342 5.245509 7.415062 2.763650 4.375888 9 N 9.341927 12.661166 13.161495 9.004167 10.140124 10 C 7.255845 5.836430 6.173220 4.069590 2.084640 11 C 6.630215 4.012940 5.261053 3.821473 1.343503 12 C 4.118027 2.996349 5.826105 2.421318 1.449264 13 C 4.045246 2.869612 4.882174 1.407336 2.499382 14 C 2.847167 2.994437 5.875238 2.438906 3.849367 15 C 3.697663 3.803869 5.594807 2.960657 5.057233 16 C 1.734487 4.218391 7.165717 2.938476 4.278417 17 C 1.718345 6.333298 9.531198 4.985967 5.954282 18 C 2.539999 6.338479 8.788810 4.082576 5.355823 19 C 8.187285 11.551211 12.265544 7.975715 9.148920 20 C 3.984752 7.620251 9.489290 4.755738 6.054834 21 C 4.699585 8.700383 10.838923 6.071744 7.039264 22 C 6.072197 9.922829 11.636539 6.956085 7.941079 23 C 6.758094 10.190822 11.222228 6.759769 7.983360 24 C 6.291536 9.291911 9.925554 5.608985 7.130507 25 C 4.977338 7.977224 8.987651 4.475259 6.117033 26 C 5.273793 2.369921 3.620821 2.360742 3.012514 27 C 6.427625 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037485 4.668439 29 C 7.836240 3.613973 2.350146 4.948673 5.138922 30 C 6.924439 2.343768 3.605938 4.797342 4.699962 31 C 5.611078 1.356890 4.059933 3.683567 3.671829 32 H 8.044527 6.910621 6.815111 4.792804 3.126712 33 H 6.809609 3.411753 5.075176 4.314677 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241532 35 H 2.847755 2.278197 6.220956 3.355115 4.117048 36 H 2.453565 7.246585 10.609807 6.048826 6.882594 37 H 4.423285 8.706648 11.363206 6.571867 7.290619 38 H 6.768759 10.780700 12.682219 7.975348 8.786090 39 H 7.115193 9.734052 9.767989 5.796408 7.455928 40 H 4.919354 7.364942 7.983175 3.631330 5.625823 41 H 6.569714 4.507202 2.584488 2.261353 3.778457 42 H 8.867832 4.502923 2.591051 5.991666 6.106255 43 H 7.360813 2.554630 4.506214 5.763784 5.426062 44 H 4.183480 2.295842 6.145165 3.359360 2.073675 45 H 3.538812 3.824925 6.766912 2.721647 2.044322 46 H 4.193409 4.642271 5.468440 2.623606 5.181684 47 H 3.433344 4.387890 6.569901 3.940015 5.961191 48 H 4.592857 3.471645 4.882126 3.367354 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447073 6.433791 0.000000 9 N 9.150351 11.239231 7.628151 0.000000 10 C 1.317543 1.358377 5.740602 9.923170 0.000000 11 C 2.200591 1.319582 5.666464 11.312930 2.087823 12 C 2.440103 3.603158 3.364681 10.017002 3.477429 13 C 3.301016 4.419566 2.966891 9.999311 4.296999 14 C 4.615760 5.900855 2.476367 10.045215 5.734274 15 C 5.743689 6.938881 3.180571 10.374875 6.789091 16 C 4.730743 6.443278 1.300711 8.885527 6.000429 17 C 6.070695 8.069043 2.302828 7.749366 7.382780 18 C 5.265967 7.383824 1.381671 6.857002 6.569301 19 C 8.226184 10.372641 6.488060 1.157424 9.084261 20 C 5.639501 7.873010 2.467410 5.383526 6.861194 21 C 6.543163 8.787709 3.729532 4.825835 7.719427 22 C 7.257136 9.502147 4.874450 3.505135 8.325983 23 C 7.175883 9.386597 5.086507 2.591364 8.154020 24 C 6.359819 8.533581 4.254307 3.505570 7.342372 25 C 5.539157 7.738129 2.876187 4.826946 6.655089 26 C 4.021771 4.375269 4.426475 11.336558 4.656861 27 C 4.393876 4.490342 5.187814 11.513534 4.782446 28 C 5.474257 5.062756 6.533741 12.828756 5.625636 29 C 6.164339 5.512889 7.204710 13.912306 6.295194 30 C 5.905875 5.415566 6.681763 13.775873 6.200007 31 C 4.901768 4.864558 5.356420 12.552749 5.428473 32 H 2.098323 2.151024 6.363347 9.627886 1.081073 33 H 3.229524 2.146008 6.160078 12.258453 3.146860 34 H 3.252144 5.042313 1.918616 8.150428 4.395685 35 H 5.092262 6.131153 3.316609 10.936797 6.147737 36 H 6.945742 8.963581 3.345303 7.701514 8.242273 37 H 6.913963 9.108419 4.065497 5.629632 8.113113 38 H 8.084737 10.307699 5.830565 3.487448 9.120619 39 H 6.615099 8.680800 4.894461 3.488268 7.479031 40 H 5.133501 7.230824 2.532490 5.639869 6.228365 41 H 4.189727 4.565215 4.939102 10.715175 4.592492 42 H 7.109606 6.236670 8.277317 14.914512 7.118005 43 H 6.699396 6.080208 7.437634 14.682646 6.964921 44 H 3.266329 3.954837 4.073375 10.943947 4.121131 45 H 2.528050 4.182862 2.756397 9.188512 3.751837 46 H 5.641797 6.970886 3.005487 9.657339 6.672820 47 H 6.642232 7.926500 3.474446 10.554648 7.748806 48 H 6.090209 6.952539 4.187050 11.338856 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391527 1.551704 0.000000 14 C 4.799103 2.544342 1.563211 0.000000 15 C 5.898177 3.918799 2.562606 1.535154 0.000000 16 C 5.462906 2.976889 2.526362 1.506948 2.481668 17 C 7.239472 4.809282 4.825171 3.916770 4.664931 18 C 6.687098 4.391047 4.274783 3.672811 4.350937 19 C 10.359567 8.947367 8.921851 8.919598 9.278007 20 C 7.392666 5.362200 5.284582 4.937099 5.489390 21 C 8.369211 6.395324 6.521595 6.142876 6.775352 22 C 9.241776 7.469142 7.585671 7.340094 7.892962 23 C 9.243467 7.657802 7.619677 7.538488 7.942990 24 C 8.369190 6.821601 6.595826 6.599881 6.886300 25 C 7.401453 5.630747 5.344803 5.240322 5.575409 26 C 3.313440 2.515640 1.525462 2.537342 2.997909 27 C 3.740150 3.584095 2.536407 3.621032 3.662577 28 C 4.397414 4.719194 3.806082 4.763612 4.651696 29 C 4.696397 5.076715 4.348454 5.118536 5.091572 30 C 4.358237 4.386371 3.844265 4.417067 4.633865 31 C 3.668088 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221887 6.638356 7.639452 33 H 1.080373 2.860419 3.598953 4.874865 5.922983 34 H 4.404481 2.664626 1.930537 2.481074 3.076181 35 H 4.909189 2.737901 2.163812 1.091708 2.153264 36 H 8.162291 5.770424 5.884711 4.952553 5.661437 37 H 8.609446 6.547566 6.810304 6.305184 7.047562 38 H 10.073422 8.327022 8.544634 8.268865 8.869999 39 H 8.619468 7.278157 6.937785 7.076264 7.229399 40 H 6.861666 5.149924 4.633821 4.619383 4.804997 41 H 4.036931 3.830741 2.733548 3.865123 3.816582 42 H 5.526409 6.123679 5.431264 6.168387 6.054336 43 H 4.998177 5.062707 4.689753 5.088635 5.344594 44 H 2.719622 1.089644 2.184942 2.812681 4.224803 45 H 3.297440 1.089273 2.176717 2.737936 4.183664 46 H 6.080942 4.222873 2.784298 2.169418 1.091289 47 H 6.848301 4.710608 3.511980 2.171149 1.091836 48 H 5.884191 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254423 5.761673 10.287690 6.766974 27 C 4.877200 7.243033 6.561267 10.529271 7.377181 28 C 6.126729 8.530427 7.909936 11.864812 8.754483 29 C 6.576018 8.989373 8.553696 12.909118 9.548791 30 C 5.870218 8.219305 7.962839 12.722173 9.092856 31 C 4.531562 6.861883 6.611887 11.478689 7.764396 32 H 6.787061 7.986884 7.085112 8.883272 7.166578 33 H 5.739707 7.646840 7.230623 11.274896 8.085940 34 H 2.439527 4.188747 3.174148 7.094006 3.779779 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022193 2.686915 4.590047 2.148123 41 H 4.899601 7.145158 6.289966 9.773823 6.919527 42 H 7.639157 10.054631 9.629207 13.927029 10.618568 43 H 6.511063 8.775823 8.659595 13.610899 9.864585 44 H 3.387155 5.160318 5.010073 9.858268 6.122558 45 H 2.569930 3.956497 3.547392 8.105374 4.479164 46 H 2.769311 4.791211 4.198041 8.597421 5.102108 47 H 2.685093 4.464680 4.392280 9.448363 5.588352 48 H 3.436944 5.698708 5.407164 10.257763 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070352 9.025228 7.924650 6.718113 27 C 8.701726 9.608519 9.365067 8.151026 7.068823 28 C 10.081825 10.989907 10.723914 9.488900 8.429778 29 C 10.838666 11.845701 11.705927 10.526277 9.386622 30 C 10.316415 11.422376 11.444667 10.359962 9.132597 31 C 8.962952 10.091708 10.173519 9.140099 7.882071 32 H 7.934964 8.373613 8.096626 7.338534 6.842681 33 H 9.088294 10.046645 10.107726 9.217945 8.169354 34 H 5.104246 5.995072 5.838666 4.726273 3.538423 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929266 4.246326 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262980 9.055527 8.680468 7.413513 6.432211 42 H 11.915365 12.911653 12.743480 11.543393 10.425201 43 H 11.040862 12.198904 12.304749 11.266703 10.006845 44 H 7.076343 8.228529 8.539500 7.771669 6.543240 45 H 5.409789 6.502839 6.797627 6.086055 4.904889 46 H 6.455221 7.444996 7.325362 6.172386 4.940677 47 H 6.782787 7.941772 8.097624 7.136106 5.821981 48 H 7.837327 8.942440 8.944960 7.838068 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625041 5.611870 6.428113 7.187716 7.198951 33 H 3.166915 3.691642 4.096315 4.084744 3.606308 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762821 4.037544 4.989289 5.046447 4.094395 36 H 7.308993 8.318703 9.600880 10.029836 9.215963 37 H 8.331258 9.142034 10.507924 11.150865 10.504450 38 H 10.045622 10.629551 12.012696 12.838465 12.368654 39 H 8.148549 8.190946 9.476247 10.606176 10.581256 40 H 5.904597 6.138647 7.477522 8.484033 8.322447 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988581 4.921047 4.976236 4.040821 45 H 3.461033 4.488503 5.708018 6.129332 5.423663 46 H 3.319629 3.649011 4.727629 5.433286 5.217086 47 H 4.007773 4.724210 5.633689 5.956778 5.404699 48 H 2.671908 3.194781 3.927232 4.236244 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465136 0.000000 33 H 3.108806 4.161478 0.000000 34 H 4.434502 5.026285 4.983581 0.000000 35 H 2.828093 7.126638 4.779182 3.483165 0.000000 36 H 7.861196 8.798020 8.573812 5.229437 5.211595 37 H 9.129049 8.396063 9.261324 5.631997 6.806415 38 H 11.022546 9.126349 10.880920 7.017262 8.931434 39 H 9.437236 7.384972 9.495024 5.012490 8.081794 40 H 7.130517 6.481955 7.592245 2.756290 5.633057 41 H 3.363428 5.278290 4.255476 3.182954 4.521412 42 H 3.383810 7.965829 4.849082 6.933384 6.052597 43 H 2.132515 7.984625 4.102604 6.554029 4.562906 44 H 2.800512 5.158917 2.676921 3.644977 2.560706 45 H 4.099164 4.603033 3.783531 2.559552 3.028965 46 H 4.242058 7.415980 6.260389 2.653081 3.060131 47 H 4.428567 8.596706 6.840288 3.880971 2.513986 48 H 3.069161 7.887756 5.750850 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221106 8.814556 10.098923 7.350812 5.456074 42 H 11.091097 12.233116 13.909611 11.582269 9.502347 43 H 9.723642 11.145098 13.113318 11.540812 9.239053 44 H 6.055968 7.086892 9.032282 8.286606 6.107789 45 H 4.864955 5.513092 7.318604 6.655917 4.598906 46 H 5.798740 6.885350 8.468928 6.399687 4.061966 47 H 5.351624 6.963104 8.869836 7.555821 5.164768 48 H 6.691864 8.110827 9.929628 8.105714 5.719954 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479376 5.975362 4.514482 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490861 6.386953 6.050413 4.763255 4.411891 47 H 4.893538 6.869831 5.982837 4.908562 4.829302 48 H 3.558068 5.131260 4.544441 4.417569 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447725866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000004 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2600 479. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000054 0.000000787 0.000000290 2 9 0.000000313 0.000001153 0.000000647 3 9 -0.000000421 0.000000404 -0.000000072 4 8 -0.000000169 -0.000000006 -0.000000140 5 7 0.000000791 -0.000000286 0.000000190 6 7 0.000000730 -0.000000454 0.000000476 7 7 0.000001093 -0.000000717 0.000000251 8 7 -0.000000155 -0.000000010 -0.000000236 9 7 -0.000000395 -0.000002215 -0.000001102 10 6 0.000000949 -0.000000799 0.000000278 11 6 0.000000897 0.000000122 0.000000625 12 6 0.000000522 0.000000152 0.000000352 13 6 0.000000026 0.000000298 0.000000190 14 6 -0.000000196 0.000000638 0.000000198 15 6 -0.000000666 0.000000815 -0.000000063 16 6 -0.000000279 0.000000531 0.000000059 17 6 -0.000000074 0.000000330 0.000000051 18 6 -0.000000251 -0.000000073 0.000000023 19 6 -0.000000646 -0.000001651 -0.000001203 20 6 -0.000000218 -0.000000505 -0.000000352 21 6 -0.000000049 -0.000000657 -0.000000261 22 6 -0.000000003 -0.000001126 -0.000000583 23 6 -0.000000310 -0.000001395 -0.000000703 24 6 -0.000000536 -0.000001244 -0.000000674 25 6 -0.000000371 -0.000000844 -0.000000573 26 6 0.000000067 0.000000540 0.000000238 27 6 -0.000000200 0.000000384 0.000000057 28 6 -0.000000190 0.000000563 0.000000088 29 6 -0.000000058 0.000000964 0.000000362 30 6 0.000000110 0.000001150 0.000000534 31 6 0.000000166 0.000000955 0.000000482 32 1 0.000001031 -0.000001181 0.000000159 33 1 0.000000996 0.000000168 0.000000690 34 1 -0.000000157 -0.000000137 -0.000000166 35 1 -0.000000013 0.000000948 0.000000407 36 1 -0.000000012 0.000000290 0.000000105 37 1 0.000000093 -0.000000435 -0.000000147 38 1 -0.000000021 -0.000001194 -0.000000543 39 1 -0.000000699 -0.000001426 -0.000000984 40 1 -0.000000566 -0.000000662 -0.000000623 41 1 -0.000000308 0.000000079 -0.000000152 42 1 -0.000000085 0.000001106 0.000000398 43 1 0.000000256 0.000001444 0.000000748 44 1 0.000000686 0.000000469 0.000000625 45 1 0.000000551 0.000000052 0.000000354 46 1 -0.000000809 0.000000569 -0.000000265 47 1 -0.000000791 0.000001078 -0.000000053 48 1 -0.000000682 0.000001028 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002215 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 0.000000431 RMS 0.000000088 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= 1.05D-11 DEPred=-1.11D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00257 0.00333 0.00423 0.00519 Eigenvalues --- 0.00852 0.00992 0.01295 0.01522 0.01655 Eigenvalues --- 0.01828 0.01939 0.02084 0.02125 0.02129 Eigenvalues --- 0.02177 0.02185 0.02215 0.02220 0.02232 Eigenvalues --- 0.02235 0.02243 0.02256 0.02265 0.02278 Eigenvalues --- 0.02292 0.02299 0.02306 0.02334 0.02430 Eigenvalues --- 0.02524 0.02573 0.02807 0.03368 0.04343 Eigenvalues --- 0.04730 0.05015 0.05165 0.05490 0.05525 Eigenvalues --- 0.05611 0.05994 0.06748 0.07022 0.07081 Eigenvalues --- 0.07365 0.08540 0.08554 0.09559 0.12757 Eigenvalues --- 0.15034 0.15728 0.15797 0.15964 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16031 0.16111 0.16237 0.17259 0.17423 Eigenvalues --- 0.18856 0.19422 0.20368 0.22025 0.22092 Eigenvalues --- 0.22396 0.23023 0.23322 0.23427 0.23694 Eigenvalues --- 0.24114 0.24385 0.24616 0.24828 0.24988 Eigenvalues --- 0.25004 0.25245 0.25790 0.26002 0.26848 Eigenvalues --- 0.28134 0.29346 0.29590 0.30210 0.31079 Eigenvalues --- 0.32866 0.33332 0.33950 0.34554 0.34659 Eigenvalues --- 0.34709 0.34914 0.35031 0.35466 0.35482 Eigenvalues --- 0.35555 0.35571 0.35604 0.35616 0.35669 Eigenvalues --- 0.35926 0.36068 0.36204 0.36284 0.36775 Eigenvalues --- 0.38916 0.40732 0.40905 0.42466 0.42790 Eigenvalues --- 0.43376 0.43946 0.45963 0.46114 0.46879 Eigenvalues --- 0.47056 0.47329 0.47379 0.47883 0.48208 Eigenvalues --- 0.48551 0.49313 0.50290 0.51606 0.51951 Eigenvalues --- 0.52661 0.53269 0.54056 0.55846 0.60030 Eigenvalues --- 0.64542 0.66872 1.31151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.08328166D-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: 0.35638 0.64362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.103705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926464 6.673990 2 9 0 -1.988325 10.819611 2.821628 3 9 0 2.368696 9.374726 -0.053921 4 8 0 1.084361 8.418120 4.470999 5 7 0 1.125691 11.198093 5.088916 6 7 0 2.144343 10.918957 5.933742 7 7 0 2.700494 12.625124 4.565931 8 7 0 -0.492536 7.381476 6.490039 9 7 0 3.769640 4.254572 11.989584 10 6 0 3.060427 11.797966 5.581532 11 6 0 1.478407 12.214606 4.284370 12 6 0 -0.101727 10.427987 5.116295 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351358 8.339595 4.374188 15 6 0 -1.369560 7.118391 3.444120 16 6 0 -1.478635 7.879731 5.803599 17 6 0 -2.193954 7.228464 8.034311 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985513 4.722267 11.278222 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114467 6.371081 10.060132 22 6 0 0.818279 5.809769 10.914035 23 6 0 2.013884 5.301512 10.396975 24 6 0 2.264302 5.361371 9.023447 25 6 0 1.322285 5.921862 8.177760 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179540 9.294251 1.966893 28 6 0 1.284298 9.733449 0.659016 29 6 0 0.321849 10.524087 0.058195 30 6 0 -0.789951 10.885363 0.808465 31 6 0 -0.892052 10.445694 2.114858 32 1 0 4.019541 11.849478 6.077682 33 1 0 0.822122 12.620297 3.528123 34 1 0 0.911357 7.972166 5.323314 35 1 0 -2.207659 8.975382 4.141057 36 1 0 -2.744229 7.002621 8.934910 37 1 0 -1.027504 6.781862 10.475327 38 1 0 0.628978 5.770635 11.980291 39 1 0 3.191466 4.967058 8.624158 40 1 0 1.510922 5.962855 7.112282 41 1 0 1.954262 8.676512 2.399713 42 1 0 0.442374 10.846405 -0.968794 43 1 0 -1.578164 11.502470 0.394365 44 1 0 -0.929909 11.080878 4.842119 45 1 0 -0.239444 10.104763 6.147350 46 1 0 -0.487759 6.499154 3.616991 47 1 0 -2.260833 6.514980 3.627514 48 1 0 -1.377740 7.428456 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870522 5.596293 2.848119 0.000000 6 N 5.978576 5.174366 6.187656 3.085023 1.352516 7 N 7.666082 5.318598 5.658463 4.507747 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375884 9 N 9.341927 12.661173 13.161482 9.004164 10.140126 10 C 7.255822 5.836450 6.173241 4.069580 2.084640 11 C 6.630214 4.012961 5.261017 3.821441 1.343503 12 C 4.118021 2.996351 5.826103 2.421317 1.449264 13 C 4.045243 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697668 3.803866 5.594809 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333300 9.531197 4.985963 5.954271 18 C 2.539999 6.338482 8.788807 4.082572 5.355816 19 C 8.187284 11.551218 12.265532 7.975712 9.148921 20 C 3.984752 7.620255 9.489284 4.755735 6.054829 21 C 4.699586 8.700385 10.838913 6.071735 7.039248 22 C 6.072198 9.922832 11.636527 6.956077 7.941067 23 C 6.758094 10.190828 11.222218 6.759767 7.983360 24 C 6.291534 9.291919 9.925548 5.608988 7.130518 25 C 4.977336 7.977232 8.987647 4.475264 6.117043 26 C 5.273792 2.369921 3.620821 2.360742 3.012519 27 C 6.427625 3.618378 2.346115 2.654659 3.657122 28 C 7.590385 4.070221 1.346432 4.037485 4.668442 29 C 7.836241 3.613973 2.350146 4.948673 5.138930 30 C 6.924441 2.343768 3.605938 4.797342 4.699974 31 C 5.611078 1.356890 4.059933 3.683567 3.671840 32 H 8.044497 6.910642 6.815148 4.792800 3.126713 33 H 6.809622 3.411776 5.075102 4.314635 2.133282 34 H 4.117648 4.772266 5.745055 0.977366 3.241524 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453566 7.246587 10.609805 6.048822 6.882582 37 H 4.423287 8.706647 11.363194 6.571854 7.290594 38 H 6.768760 10.780702 12.682205 7.975338 8.786072 39 H 7.115191 9.734062 9.767985 5.796417 7.455948 40 H 4.919352 7.364952 7.983176 3.631343 5.625845 41 H 6.569714 4.507202 2.584488 2.261354 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106264 43 H 7.360815 2.554630 4.506213 5.763784 5.426075 44 H 4.183486 2.295842 6.145157 3.359359 2.073677 45 H 3.538797 3.824921 6.766913 2.721650 2.044321 46 H 4.193414 4.642267 5.468440 2.623608 5.181680 47 H 3.433352 4.387888 6.569905 3.940016 5.961190 48 H 4.592861 3.471640 4.882130 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433776 0.000000 9 N 9.150347 11.239210 7.628150 0.000000 10 C 1.317543 1.358377 5.740585 9.923150 0.000000 11 C 2.200591 1.319582 5.666456 11.312922 2.087823 12 C 2.440102 3.603159 3.364689 10.017017 3.477428 13 C 3.301025 4.419555 2.966892 9.999314 4.297000 14 C 4.615760 5.900849 2.476367 10.045212 5.734270 15 C 5.743695 6.938869 3.180567 10.374863 6.789089 16 C 4.730729 6.443267 1.300711 8.885526 6.000414 17 C 6.070663 8.069029 2.302828 7.749366 7.382751 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226178 10.372619 6.488059 1.157424 9.084240 20 C 5.639482 7.872991 2.467409 5.383526 6.861168 21 C 6.543126 8.787679 3.729531 4.825835 7.719385 22 C 7.257105 9.502117 4.874449 3.505135 8.325943 23 C 7.175873 9.386576 5.086506 2.591364 8.153997 24 C 6.359829 8.533570 4.254308 3.505570 7.342367 25 C 5.539166 7.738119 2.876187 4.826946 6.655084 26 C 4.021793 4.375265 4.426475 11.336557 4.656876 27 C 4.393905 4.490324 5.187812 11.513528 4.782461 28 C 5.474289 5.062744 6.533739 12.828748 5.625658 29 C 6.164370 5.512893 7.204709 13.912301 6.295222 30 C 5.905902 5.415582 6.681763 13.775873 6.200035 31 C 4.901789 4.864571 5.356421 12.552752 5.428495 32 H 2.098323 2.151024 6.363326 9.627857 1.081073 33 H 3.229524 2.146008 6.160074 12.258447 3.146860 34 H 3.252146 5.042286 1.918613 8.150426 4.395671 35 H 5.092261 6.131158 3.316609 10.936797 6.147738 36 H 6.945706 8.963567 3.345303 7.701513 8.242240 37 H 6.913911 9.108383 4.065495 5.629633 8.113058 38 H 8.084696 10.307664 5.830564 3.487448 9.120569 39 H 6.615127 8.680797 4.894461 3.488268 7.479041 40 H 5.133530 7.230824 2.532492 5.639868 6.228378 41 H 4.189756 4.565183 4.939099 10.715166 4.592499 42 H 7.109638 6.236675 8.277316 14.914507 7.118036 43 H 6.699421 6.080232 7.437635 14.682647 6.964951 44 H 3.266325 3.954845 4.073390 10.943969 4.121132 45 H 2.528039 4.182863 2.756407 9.188536 3.751832 46 H 5.641804 6.970864 3.005481 9.657324 6.672815 47 H 6.642234 7.926490 3.474440 10.554632 7.748802 48 H 6.090223 6.952531 4.187046 11.338844 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506948 2.481668 17 C 7.239468 4.809281 4.825169 3.916770 4.664933 18 C 6.687091 4.391052 4.274783 3.672811 4.350934 19 C 10.359559 8.947381 8.921853 8.919596 9.277996 20 C 7.392658 5.362209 5.284583 4.937097 5.489384 21 C 8.369196 6.395324 6.521591 6.142875 6.775348 22 C 9.241762 7.469146 7.585668 7.340092 7.892957 23 C 9.243459 7.657815 7.619680 7.538486 7.942980 24 C 8.369187 6.821621 6.595832 6.599880 6.886287 25 C 7.401451 5.630767 5.344810 5.240321 5.575397 26 C 3.313425 2.515640 1.525462 2.537343 2.997909 27 C 3.740119 3.584094 2.536407 3.621033 3.662578 28 C 4.397387 4.719193 3.806082 4.763613 4.651698 29 C 4.696385 5.076714 4.348453 5.118537 5.091573 30 C 4.358240 4.386370 3.844264 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638353 7.639453 33 H 1.080373 2.860421 3.598931 4.874858 5.922963 34 H 4.404457 2.664629 1.930538 2.481073 3.076180 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770422 5.884709 4.952553 5.661439 37 H 8.609427 6.547558 6.810296 6.305181 7.047562 38 H 10.073404 8.327022 8.544629 8.268863 8.869995 39 H 8.619471 7.278184 6.937796 7.076263 7.229383 40 H 6.861671 5.149952 4.633834 4.619383 4.804981 41 H 4.036890 3.830740 2.733548 3.865124 3.816584 42 H 5.526398 6.123677 5.431264 6.168389 6.054337 43 H 4.998190 5.062707 4.689753 5.088635 5.344593 44 H 2.719633 1.089644 2.184943 2.812688 4.224807 45 H 3.297445 1.089273 2.176717 2.737932 4.183662 46 H 6.080920 4.222873 2.784298 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287689 6.766974 27 C 4.877199 7.243031 6.561264 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219306 7.962840 12.722173 9.092857 31 C 4.531562 6.861883 6.611888 11.478691 7.764398 32 H 6.787043 7.986846 7.085079 8.883241 7.166543 33 H 5.739707 7.646850 7.230625 11.274891 8.085939 34 H 2.439524 4.188742 3.174144 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773814 6.919521 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775825 8.659597 13.610901 9.864586 44 H 3.387165 5.160329 5.010087 9.858289 6.122575 45 H 2.569927 3.956492 3.547398 8.105397 4.479178 46 H 2.769311 4.791212 4.198038 8.597407 5.102100 47 H 2.685092 4.464682 4.392276 9.448348 5.588344 48 H 3.436944 5.698709 5.407162 10.257752 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070348 9.025227 7.924653 6.718117 27 C 8.701718 9.608511 9.365062 8.151025 7.068822 28 C 10.081817 10.989898 10.723908 9.488897 8.429777 29 C 10.838661 11.845696 11.705923 10.526276 9.386622 30 C 10.316413 11.422374 11.444667 10.359965 9.132600 31 C 8.962951 10.091707 10.173521 9.140104 7.882076 32 H 7.934908 8.373559 8.096593 7.338524 6.842672 33 H 9.088291 10.046641 10.107721 9.217942 8.169352 34 H 5.104237 5.995064 5.838664 4.726277 3.538428 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055515 8.680459 7.413510 6.432209 42 H 11.915360 12.911647 12.743476 11.543391 10.425200 43 H 11.040861 12.198904 12.304751 11.266707 10.006849 44 H 7.076354 8.228543 8.539520 7.771694 6.543265 45 H 5.409793 6.502849 6.797648 6.086086 4.904918 46 H 6.455216 7.444988 7.325350 6.172370 4.940662 47 H 6.782784 7.941766 8.097611 7.136087 5.821963 48 H 7.837323 8.942435 8.944950 7.838056 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611896 6.428147 7.187754 7.198985 33 H 3.166879 3.691580 4.096251 4.084699 3.606289 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308992 8.318702 9.600879 10.029837 9.215965 37 H 8.331250 9.142023 10.507914 11.150858 10.504445 38 H 10.045616 10.629540 12.012685 12.838458 12.368650 39 H 8.148555 8.190948 9.476247 10.606177 10.581261 40 H 5.904605 6.138652 7.477525 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649010 4.727628 5.433284 5.217084 47 H 4.007773 4.724212 5.633691 5.956780 5.404700 48 H 2.671908 3.194784 3.927235 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026274 4.983552 0.000000 35 H 2.828095 7.126638 4.779190 3.483164 0.000000 36 H 7.861197 8.797976 8.573826 5.229432 5.211595 37 H 9.129044 8.395992 9.261321 5.631984 6.806414 38 H 11.022544 9.126283 10.880915 7.017252 8.931434 39 H 9.437243 7.384982 9.495021 5.012499 8.081795 40 H 7.130524 6.481968 7.592244 2.756305 5.633058 41 H 3.363428 5.278310 4.255407 3.182954 4.521414 42 H 3.383810 7.965871 4.849037 6.933384 6.052600 43 H 2.132516 7.984661 4.102603 6.554029 4.562909 44 H 2.800508 5.158916 2.676940 3.644982 2.560713 45 H 4.099161 4.603026 3.783541 2.559560 3.028957 46 H 4.242055 7.415978 6.260357 2.653079 3.060131 47 H 4.428567 8.596702 6.840276 3.880969 2.513987 48 H 3.069159 7.887766 5.750826 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814543 10.098909 7.350812 5.456078 42 H 11.091099 12.233109 13.909603 11.582269 9.502349 43 H 9.723645 11.145096 13.113317 11.540818 9.239058 44 H 6.055979 7.086896 9.032292 8.286636 6.107819 45 H 4.864948 5.513083 7.318608 6.655955 4.598943 46 H 5.798742 6.885348 8.468921 6.399667 4.061945 47 H 5.351627 6.963107 8.869833 7.555797 5.164744 48 H 6.691866 8.110826 9.929624 8.105699 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490862 6.386952 6.050411 4.763258 4.411892 47 H 4.893540 6.869834 5.982838 4.908569 4.829298 48 H 3.558073 5.131262 4.544439 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452307893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000001 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000100 0.000000759 0.000000287 2 9 0.000000313 0.000001160 0.000000681 3 9 -0.000000434 0.000000386 -0.000000071 4 8 -0.000000200 0.000000013 -0.000000183 5 7 0.000000894 -0.000000297 0.000000340 6 7 0.000000706 -0.000000677 0.000000210 7 7 0.000000981 -0.000000553 0.000000326 8 7 -0.000000228 0.000000051 -0.000000093 9 7 -0.000000423 -0.000002182 -0.000001118 10 6 0.000000939 -0.000000787 0.000000277 11 6 0.000000903 0.000000050 0.000000613 12 6 0.000000581 0.000000335 0.000000407 13 6 0.000000105 0.000000160 0.000000263 14 6 -0.000000182 0.000000758 0.000000135 15 6 -0.000000683 0.000000802 -0.000000066 16 6 -0.000000132 0.000000453 0.000000132 17 6 -0.000000016 0.000000251 0.000000050 18 6 -0.000000177 -0.000000046 -0.000000106 19 6 -0.000000510 -0.000001737 -0.000001078 20 6 -0.000000249 -0.000000488 -0.000000365 21 6 -0.000000087 -0.000000704 -0.000000280 22 6 -0.000000182 -0.000001097 -0.000000521 23 6 -0.000000283 -0.000001399 -0.000000745 24 6 -0.000000488 -0.000001193 -0.000000784 25 6 -0.000000392 -0.000000767 -0.000000599 26 6 0.000000032 0.000000583 0.000000221 27 6 -0.000000200 0.000000368 0.000000046 28 6 -0.000000158 0.000000570 0.000000042 29 6 -0.000000082 0.000000955 0.000000378 30 6 0.000000114 0.000001166 0.000000574 31 6 0.000000194 0.000000963 0.000000399 32 1 0.000001058 -0.000001200 0.000000161 33 1 0.000000994 0.000000170 0.000000708 34 1 -0.000000186 -0.000000140 -0.000000172 35 1 -0.000000019 0.000000955 0.000000395 36 1 -0.000000036 0.000000286 0.000000095 37 1 0.000000095 -0.000000500 -0.000000150 38 1 -0.000000036 -0.000001242 -0.000000521 39 1 -0.000000654 -0.000001378 -0.000000973 40 1 -0.000000543 -0.000000633 -0.000000572 41 1 -0.000000319 0.000000055 -0.000000153 42 1 -0.000000078 0.000001100 0.000000393 43 1 0.000000271 0.000001450 0.000000763 44 1 0.000000666 0.000000435 0.000000608 45 1 0.000000497 0.000000087 0.000000350 46 1 -0.000000793 0.000000569 -0.000000254 47 1 -0.000000788 0.000001086 -0.000000054 48 1 -0.000000685 0.000001043 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002182 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 0.000000126 RMS 0.000000030 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= -2.91D-11 DEPred=-3.10D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00260 0.00299 0.00432 0.00609 Eigenvalues --- 0.00845 0.01007 0.01276 0.01538 0.01647 Eigenvalues --- 0.01829 0.01934 0.02097 0.02122 0.02125 Eigenvalues --- 0.02177 0.02186 0.02215 0.02220 0.02231 Eigenvalues --- 0.02236 0.02238 0.02255 0.02264 0.02282 Eigenvalues --- 0.02291 0.02300 0.02305 0.02333 0.02462 Eigenvalues --- 0.02508 0.02551 0.02810 0.03320 0.04353 Eigenvalues --- 0.04745 0.04950 0.05168 0.05456 0.05523 Eigenvalues --- 0.05607 0.06004 0.06752 0.07038 0.07195 Eigenvalues --- 0.07353 0.08313 0.08578 0.09572 0.12750 Eigenvalues --- 0.14850 0.15592 0.15753 0.15968 0.15981 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16024 0.16082 0.16211 0.17146 0.17354 Eigenvalues --- 0.18748 0.19389 0.21118 0.21975 0.22030 Eigenvalues --- 0.22463 0.23030 0.23224 0.23344 0.23679 Eigenvalues --- 0.24157 0.24552 0.24641 0.24834 0.24996 Eigenvalues --- 0.25000 0.25315 0.25788 0.25989 0.26356 Eigenvalues --- 0.28131 0.29250 0.29573 0.30252 0.31017 Eigenvalues --- 0.32912 0.33309 0.33946 0.34548 0.34655 Eigenvalues --- 0.34708 0.34920 0.34980 0.35398 0.35477 Eigenvalues --- 0.35537 0.35572 0.35591 0.35603 0.35671 Eigenvalues --- 0.35922 0.36054 0.36116 0.36296 0.36912 Eigenvalues --- 0.38614 0.40440 0.40759 0.42508 0.42769 Eigenvalues --- 0.43443 0.44189 0.45821 0.46112 0.46893 Eigenvalues --- 0.46973 0.47292 0.47366 0.47877 0.48067 Eigenvalues --- 0.48534 0.48928 0.49663 0.51559 0.51925 Eigenvalues --- 0.52605 0.53191 0.54062 0.55840 0.60043 Eigenvalues --- 0.64721 0.66867 1.31063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.61722341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35170760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 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D85 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11770 0.00000 0.00000 -0.00000 -0.00000 -3.11770 D88 0.01489 0.00000 0.00000 -0.00000 -0.00000 0.01489 D89 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D90 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D91 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D92 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D93 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D95 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.025267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978199 7.926448 6.673984 2 9 0 -1.988316 10.819621 2.821637 3 9 0 2.368689 9.374718 -0.053927 4 8 0 1.084360 8.418106 4.470993 5 7 0 1.125700 11.198085 5.088914 6 7 0 2.144367 10.918937 5.933717 7 7 0 2.700488 12.625134 4.565931 8 7 0 -0.492537 7.381475 6.490039 9 7 0 3.769641 4.254594 11.989597 10 6 0 3.060442 11.797957 5.581509 11 6 0 1.478398 12.214616 4.284383 12 6 0 -0.101716 10.427978 5.116299 13 6 0 -0.055003 9.191331 4.180185 14 6 0 -1.351359 8.339595 4.374187 15 6 0 -1.369570 7.118395 3.444115 16 6 0 -1.478636 7.879726 5.803597 17 6 0 -2.193959 7.228449 8.034305 18 6 0 -0.874667 7.012499 7.765518 19 6 0 2.985513 4.722284 11.278232 20 6 0 0.120904 6.429460 8.682176 21 6 0 -0.114477 6.371068 10.060131 22 6 0 0.818269 5.809762 10.914037 23 6 0 2.013884 5.301522 10.396982 24 6 0 2.264310 5.361393 9.023456 25 6 0 1.322293 5.921877 8.177766 26 6 0 0.070374 9.649147 2.730455 27 6 0 1.179538 9.294246 1.966890 28 6 0 1.284295 9.733446 0.659013 29 6 0 0.321849 10.524091 0.058197 30 6 0 -0.789947 10.885371 0.808471 31 6 0 -0.892047 10.445700 2.114864 32 1 0 4.019564 11.849463 6.077644 33 1 0 0.822099 12.620320 3.528155 34 1 0 0.911357 7.972156 5.323309 35 1 0 -2.207657 8.975388 4.141060 36 1 0 -2.744236 7.002602 8.934902 37 1 0 -1.027522 6.781837 10.475322 38 1 0 0.628961 5.770620 11.980291 39 1 0 3.191481 4.967093 8.624171 40 1 0 1.510936 5.962878 7.112290 41 1 0 1.954257 8.676500 2.399706 42 1 0 0.442373 10.846411 -0.968791 43 1 0 -1.578158 11.502484 0.394375 44 1 0 -0.929899 11.080870 4.842130 45 1 0 -0.239428 10.104751 6.147354 46 1 0 -0.487772 6.499153 3.616981 47 1 0 -2.260846 6.514988 3.627509 48 1 0 -1.377751 7.428464 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482522 3.870514 5.596293 2.848126 0.000000 6 N 5.978601 5.174357 6.187634 3.085018 1.352516 7 N 7.666095 5.318583 5.658478 4.507767 2.188592 8 N 2.551342 5.245509 7.415060 2.763649 4.375883 9 N 9.341927 12.661166 13.161490 9.004164 10.140114 10 C 7.255844 5.836437 6.173229 4.069587 2.084640 11 C 6.630221 4.012947 5.261043 3.821463 1.343503 12 C 4.118032 2.996350 5.826104 2.421318 1.449264 13 C 4.045248 2.869613 4.882174 1.407336 2.499382 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697660 3.803866 5.594807 2.960658 5.057233 16 C 1.734487 4.218393 7.165717 2.938475 4.278417 17 C 1.718345 6.333302 9.531198 4.985966 5.954283 18 C 2.539999 6.338481 8.788809 4.082574 5.355820 19 C 8.187285 11.551211 12.265539 7.975713 9.148911 20 C 3.984752 7.620252 9.489288 4.755736 6.054828 21 C 4.699585 8.700384 10.838920 6.071741 7.039256 22 C 6.072198 9.922829 11.636535 6.956083 7.941071 23 C 6.758094 10.190822 11.222224 6.759767 7.983352 24 C 6.291536 9.291912 9.925551 5.608984 7.130500 25 C 4.977338 7.977226 8.987648 4.475258 6.117027 26 C 5.273795 2.369921 3.620821 2.360742 3.012516 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613973 2.350146 4.948673 5.138925 30 C 6.924443 2.343768 3.605938 4.797342 4.699967 31 C 5.611081 1.356890 4.059933 3.683567 3.671834 32 H 8.044523 6.910628 6.815124 4.792803 3.126712 33 H 6.809620 3.411762 5.075154 4.314664 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241528 35 H 2.847755 2.278197 6.220958 3.355115 4.117047 36 H 2.453565 7.246589 10.609806 6.048825 6.882595 37 H 4.423285 8.706648 11.363203 6.571864 7.290611 38 H 6.768759 10.780700 12.682216 7.975346 8.786081 39 H 7.115193 9.734053 9.767985 5.796408 7.455921 40 H 4.919354 7.364944 7.983173 3.631330 5.625819 41 H 6.569714 4.507202 2.584488 2.261353 3.778457 42 H 8.867835 4.502923 2.591051 5.991666 6.106259 43 H 7.360817 2.554630 4.506214 5.763784 5.426067 44 H 4.183491 2.295841 6.145162 3.359360 2.073676 45 H 3.538814 3.824923 6.766913 2.721649 2.044322 46 H 4.193407 4.642268 5.468438 2.623607 5.181683 47 H 3.433340 4.387888 6.569903 3.940016 5.961191 48 H 4.592854 3.471640 4.882128 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447065 6.433782 0.000000 9 N 9.150337 11.239210 7.628151 0.000000 10 C 1.317543 1.358377 5.740592 9.923149 0.000000 11 C 2.200591 1.319582 5.666459 11.312916 2.087823 12 C 2.440103 3.603158 3.364681 10.017001 3.477428 13 C 3.301019 4.419562 2.966890 9.999310 4.297000 14 C 4.615760 5.900853 2.476368 10.045215 5.734272 15 C 5.743691 6.938877 3.180574 10.374879 6.789091 16 C 4.730739 6.443275 1.300710 8.885527 6.000424 17 C 6.070688 8.069042 2.302828 7.749366 7.382774 18 C 5.265958 7.383817 1.381671 6.857002 6.569291 19 C 8.226170 10.372621 6.488060 1.157424 9.084240 20 C 5.639489 7.872999 2.467410 5.383526 6.861180 21 C 6.543147 8.787696 3.729532 4.825835 7.719410 22 C 7.257120 9.502131 4.874450 3.505135 8.325964 23 C 7.175870 9.386579 5.086507 2.591364 8.154001 24 C 6.359809 8.533564 4.254308 3.505570 7.342355 25 C 5.539148 7.738115 2.876187 4.826946 6.655075 26 C 4.021779 4.375268 4.426474 11.336556 4.656866 27 C 4.393887 4.490336 5.187813 11.513531 4.782452 28 C 5.474268 5.062753 6.533739 12.828753 5.625644 29 C 6.164350 5.512891 7.204710 13.912303 6.295205 30 C 5.905885 5.415572 6.681763 13.775871 6.200017 31 C 4.901776 4.864563 5.356420 12.552748 5.428481 32 H 2.098323 2.151024 6.363336 9.627860 1.081073 33 H 3.229524 2.146008 6.160074 12.258441 3.146860 34 H 3.252142 5.042302 1.918614 8.150426 4.395678 35 H 5.092260 6.131154 3.316609 10.936796 6.147736 36 H 6.945735 8.963582 3.345303 7.701513 8.242267 37 H 6.913947 9.108408 4.065497 5.629632 8.113096 38 H 8.084719 10.307683 5.830565 3.487447 9.120598 39 H 6.615092 8.680782 4.894461 3.488268 7.479015 40 H 5.133496 7.230811 2.532492 5.639868 6.228354 41 H 4.189738 4.565205 4.939100 10.715171 4.592495 42 H 7.109618 6.236673 8.277317 14.914509 7.118017 43 H 6.699405 6.080216 7.437634 14.682644 6.964932 44 H 3.266328 3.954839 4.073378 10.943949 4.121131 45 H 2.528047 4.182862 2.756398 9.188514 3.751836 46 H 5.641801 6.970879 3.005491 9.657344 6.672819 47 H 6.642233 7.926497 3.474449 10.554652 7.748805 48 H 6.090215 6.952537 4.187052 11.338860 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391523 1.551704 0.000000 14 C 4.799102 2.544342 1.563211 0.000000 15 C 5.898173 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976890 2.526362 1.506948 2.481668 17 C 7.239474 4.809286 4.825172 3.916770 4.664930 18 C 6.687095 4.391049 4.274783 3.672811 4.350939 19 C 10.359554 8.947366 8.921849 8.919598 9.278011 20 C 7.392659 5.362200 5.284581 4.937099 5.489392 21 C 8.369203 6.395323 6.521593 6.142876 6.775354 22 C 9.241766 7.469141 7.585669 7.340094 7.892965 23 C 9.243456 7.657802 7.619676 7.538488 7.942993 24 C 8.369178 6.821601 6.595825 6.599882 6.886304 25 C 7.401443 5.630748 5.344803 5.240323 5.575413 26 C 3.313436 2.515640 1.525462 2.537343 2.997909 27 C 3.740142 3.584095 2.536407 3.621032 3.662577 28 C 4.397407 4.719194 3.806082 4.763613 4.651696 29 C 4.696395 5.076715 4.348454 5.118536 5.091572 30 C 4.358240 4.386371 3.844265 4.417068 4.633863 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221888 6.638355 7.639453 33 H 1.080373 2.860419 3.598946 4.874863 5.922977 34 H 4.404472 2.664626 1.930537 2.481074 3.076184 35 H 4.909190 2.737900 2.163811 1.091708 2.153264 36 H 8.162295 5.770428 5.884712 4.952553 5.661436 37 H 8.609440 6.547564 6.810302 6.305183 7.047563 38 H 10.073412 8.327020 8.544632 8.268865 8.870002 39 H 8.619455 7.278158 6.937785 7.076266 7.229403 40 H 6.861657 5.149926 4.633822 4.619385 4.805001 41 H 4.036919 3.830741 2.733548 3.865123 3.816583 42 H 5.526407 6.123678 5.431264 6.168388 6.054335 43 H 4.998183 5.062707 4.689753 5.088635 5.344592 44 H 2.719625 1.089644 2.184942 2.812683 4.224804 45 H 3.297441 1.089273 2.176718 2.737934 4.183664 46 H 6.080935 4.222873 2.784298 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171149 1.091836 48 H 5.884187 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287688 6.766974 27 C 4.877200 7.243033 6.561266 10.529268 7.377179 28 C 6.126729 8.530427 7.909935 11.864809 8.754481 29 C 6.576019 8.989374 8.553696 12.909115 9.548790 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478688 7.764396 32 H 6.787056 7.986875 7.085099 8.883246 7.166560 33 H 5.739708 7.646847 7.230623 11.274885 8.085936 34 H 2.439526 4.188746 3.174147 7.094004 3.779777 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673056 3.401434 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784775 4.022192 2.686915 4.590047 2.148123 41 H 4.899600 7.145157 6.289964 9.773820 6.919524 42 H 7.639158 10.054633 9.629207 13.927027 10.618567 43 H 6.511065 8.775826 8.659596 13.610898 9.864585 44 H 3.387161 5.160328 5.010079 9.858270 6.122562 45 H 2.569930 3.956500 3.547394 8.105376 4.479166 46 H 2.769311 4.791210 4.198043 8.597426 5.102112 47 H 2.685092 4.464678 4.392281 9.448367 5.588355 48 H 3.436944 5.698707 5.407166 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031446 9.070350 9.025226 7.924649 6.718113 27 C 8.701723 9.608517 9.365064 8.151024 7.068821 28 C 10.081823 10.989904 10.723911 9.488897 8.429777 29 C 10.838665 11.845699 11.705925 10.526275 9.386621 30 C 10.316414 11.422375 11.444666 10.359961 9.132597 31 C 8.962952 10.091707 10.173518 9.140099 7.882071 32 H 7.934942 8.373588 8.096602 7.338513 6.842664 33 H 9.088290 10.046640 10.107716 9.217935 8.169345 34 H 5.104243 5.995069 5.838664 4.726272 3.538422 35 H 6.797005 8.065397 8.393762 7.543025 6.170856 36 H 2.929267 4.246326 5.260328 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262977 9.055523 8.680464 7.413510 6.432208 42 H 11.915363 12.911651 12.743478 11.543391 10.425200 43 H 11.040861 12.198903 12.304748 11.266703 10.006845 44 H 7.076346 8.228532 8.539502 7.771671 6.543244 45 H 5.409789 6.502840 6.797629 6.086059 4.904893 46 H 6.455225 7.445000 7.325367 6.172392 4.940681 47 H 6.782789 7.941775 8.097628 7.136109 5.821984 48 H 7.837329 8.942443 8.944964 7.838072 6.554913 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625049 5.611880 6.428125 7.187729 7.198963 33 H 3.166905 3.691624 4.096296 4.084732 3.606303 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989291 5.046449 4.094397 36 H 7.308994 8.318703 9.600880 10.029838 9.215966 37 H 8.331256 9.142031 10.507922 11.150864 10.504449 38 H 10.045620 10.629548 12.012693 12.838463 12.368652 39 H 8.148548 8.190944 9.476245 10.606174 10.581255 40 H 5.904598 6.138646 7.477521 8.484032 8.322447 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921044 4.976232 4.040818 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319627 3.649009 4.727626 5.433283 5.217083 47 H 4.007773 4.724211 5.633690 5.956778 5.404698 48 H 2.671908 3.194783 3.927233 4.236243 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465146 0.000000 33 H 3.108804 4.161478 0.000000 34 H 4.434502 5.026279 4.983571 0.000000 35 H 2.828095 7.126637 4.779184 3.483165 0.000000 36 H 7.861199 8.798010 8.573821 5.229436 5.211595 37 H 9.129048 8.396040 9.261324 5.631994 6.806413 38 H 11.022545 9.126323 10.880914 7.017259 8.931432 39 H 9.437236 7.384954 9.495011 5.012490 8.081795 40 H 7.130517 6.481943 7.592236 2.756291 5.633058 41 H 3.363428 5.278297 4.255455 3.182954 4.521413 42 H 3.383810 7.965843 4.849069 6.933384 6.052600 43 H 2.132515 7.984637 4.102605 6.554029 4.562908 44 H 2.800510 5.158917 2.676926 3.644978 2.560707 45 H 4.099162 4.603031 3.783534 2.559554 3.028960 46 H 4.242055 7.415980 6.260379 2.653084 3.060131 47 H 4.428566 8.596705 6.840285 3.880973 2.513987 48 H 3.069158 7.887760 5.750842 3.754149 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814553 10.098919 7.350809 5.456072 42 H 11.091099 12.233114 13.909608 11.582267 9.502346 43 H 9.723645 11.145098 13.113318 11.540812 9.239053 44 H 6.055978 7.086895 9.032284 8.286609 6.107793 45 H 4.864958 5.513090 7.318603 6.655922 4.598911 46 H 5.798739 6.885353 8.468932 6.399692 4.061970 47 H 5.351622 6.963106 8.869839 7.555825 5.164771 48 H 6.691863 8.110828 9.929630 8.105719 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975358 4.514479 0.000000 45 H 4.571326 7.187102 6.069812 1.770076 0.000000 46 H 3.490860 6.386950 6.050410 4.763255 4.411893 47 H 4.893539 6.869832 5.982836 4.908564 4.829300 48 H 3.558072 5.131259 4.544438 4.417567 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449184503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3572 3422. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2042 1000. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000132 0.000000718 0.000000271 2 9 0.000000289 0.000001159 0.000000670 3 9 -0.000000414 0.000000401 -0.000000085 4 8 -0.000000219 0.000000025 -0.000000104 5 7 0.000000579 -0.000000394 0.000000508 6 7 0.000000657 -0.000000310 0.000000214 7 7 0.000001311 -0.000000495 0.000000534 8 7 -0.000000117 0.000000012 -0.000000277 9 7 -0.000000514 -0.000002143 -0.000001208 10 6 0.000001040 -0.000000874 0.000000253 11 6 0.000000929 -0.000000235 0.000000378 12 6 0.000000521 0.000000255 0.000000408 13 6 0.000000103 0.000000379 0.000000133 14 6 -0.000000238 0.000000563 0.000000205 15 6 -0.000000626 0.000000823 -0.000000078 16 6 -0.000000345 0.000000705 0.000000022 17 6 -0.000000085 0.000000328 0.000000075 18 6 -0.000000263 -0.000000090 0.000000096 19 6 -0.000000233 -0.000001890 -0.000000841 20 6 -0.000000205 -0.000000531 -0.000000357 21 6 -0.000000051 -0.000000653 -0.000000317 22 6 -0.000000224 -0.000001057 -0.000000502 23 6 -0.000000464 -0.000001312 -0.000000794 24 6 -0.000000486 -0.000001203 -0.000000921 25 6 -0.000000452 -0.000000795 -0.000000570 26 6 0.000000066 0.000000558 0.000000198 27 6 -0.000000328 0.000000435 0.000000124 28 6 -0.000000167 0.000000543 0.000000106 29 6 -0.000000067 0.000000963 0.000000360 30 6 0.000000075 0.000001163 0.000000531 31 6 0.000000326 0.000000839 0.000000543 32 1 0.000000999 -0.000001162 0.000000147 33 1 0.000000934 0.000000186 0.000000580 34 1 -0.000000125 -0.000000157 -0.000000161 35 1 -0.000000006 0.000000911 0.000000413 36 1 -0.000000021 0.000000265 0.000000089 37 1 0.000000092 -0.000000465 -0.000000147 38 1 -0.000000012 -0.000001225 -0.000000532 39 1 -0.000000653 -0.000001423 -0.000000969 40 1 -0.000000552 -0.000000646 -0.000000616 41 1 -0.000000306 0.000000082 -0.000000163 42 1 -0.000000081 0.000001110 0.000000380 43 1 0.000000249 0.000001455 0.000000735 44 1 0.000000705 0.000000453 0.000000643 45 1 0.000000551 0.000000053 0.000000309 46 1 -0.000000827 0.000000573 -0.000000273 47 1 -0.000000790 0.000001082 -0.000000051 48 1 -0.000000683 0.000001025 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 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 0.000000332 RMS 0.000000077 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= 5.14D-11 DEPred=-7.03D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00265 0.00329 0.00426 0.00537 Eigenvalues --- 0.00853 0.00992 0.01311 0.01523 0.01657 Eigenvalues --- 0.01827 0.01943 0.02081 0.02124 0.02126 Eigenvalues --- 0.02177 0.02186 0.02215 0.02219 0.02232 Eigenvalues --- 0.02237 0.02244 0.02253 0.02264 0.02279 Eigenvalues --- 0.02293 0.02300 0.02310 0.02330 0.02450 Eigenvalues --- 0.02525 0.02621 0.02816 0.03375 0.04363 Eigenvalues --- 0.04756 0.04981 0.05171 0.05442 0.05527 Eigenvalues --- 0.05607 0.05997 0.06751 0.07046 0.07104 Eigenvalues --- 0.07344 0.08536 0.08559 0.09554 0.12679 Eigenvalues --- 0.14891 0.15696 0.15789 0.15965 0.15984 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16012 Eigenvalues --- 0.16028 0.16088 0.16216 0.17193 0.17435 Eigenvalues --- 0.18738 0.19378 0.21005 0.22027 0.22168 Eigenvalues --- 0.22443 0.23027 0.23298 0.23463 0.23675 Eigenvalues --- 0.24142 0.24545 0.24795 0.24901 0.24995 Eigenvalues --- 0.25031 0.25263 0.25793 0.26016 0.26930 Eigenvalues --- 0.28096 0.29282 0.29552 0.30194 0.30954 Eigenvalues --- 0.32850 0.33227 0.33995 0.34537 0.34655 Eigenvalues --- 0.34708 0.34935 0.35028 0.35419 0.35478 Eigenvalues --- 0.35550 0.35569 0.35602 0.35608 0.35674 Eigenvalues --- 0.35930 0.36047 0.36137 0.36284 0.36872 Eigenvalues --- 0.38896 0.40575 0.40863 0.42592 0.42771 Eigenvalues --- 0.43440 0.44248 0.45876 0.46111 0.46915 Eigenvalues --- 0.47044 0.47311 0.47357 0.47841 0.48138 Eigenvalues --- 0.48547 0.49101 0.49751 0.51577 0.52071 Eigenvalues --- 0.52656 0.53229 0.54054 0.55842 0.60034 Eigenvalues --- 0.64878 0.67082 1.31044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.33816833D-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= 2.21821188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55589 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00001 -0.00001 2.11343 A5 2.25972 0.00000 0.00000 0.00001 0.00001 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00001 -0.00001 1.85733 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12239 A80 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 0.00000 0.00000 0.00002 0.00002 1.27261 D6 -0.83469 0.00000 0.00000 0.00002 0.00002 -0.83467 D7 -2.93360 -0.00000 0.00000 0.00002 0.00002 -2.93358 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11842 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00001 0.00001 -3.11631 D13 0.03444 -0.00000 0.00000 0.00002 0.00002 0.03445 D14 -1.55816 -0.00000 0.00000 -0.00005 -0.00005 -1.55821 D15 2.58270 -0.00000 0.00000 -0.00005 -0.00005 2.58265 D16 0.54316 -0.00000 0.00000 -0.00005 -0.00005 0.54311 D17 1.55405 -0.00000 0.00000 -0.00007 -0.00007 1.55398 D18 -0.58827 -0.00000 0.00000 -0.00007 -0.00007 -0.58834 D19 -2.62781 -0.00000 0.00000 -0.00007 -0.00007 -2.62788 D20 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12023 0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 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0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000265 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-6.485106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978184 7.926486 6.673996 2 9 0 -1.988340 10.819590 2.821616 3 9 0 2.368709 9.374752 -0.053913 4 8 0 1.084363 8.418137 4.471006 5 7 0 1.125669 11.198099 5.088930 6 7 0 2.144288 10.918984 5.933802 7 7 0 2.700503 12.625098 4.565951 8 7 0 -0.492534 7.381468 6.490031 9 7 0 3.769644 4.254549 11.989566 10 6 0 3.060392 11.797973 5.581595 11 6 0 1.478423 12.214580 4.284361 12 6 0 -0.101750 10.427993 5.116287 13 6 0 -0.055011 9.191342 4.180183 14 6 0 -1.351355 8.339588 4.374182 15 6 0 -1.369542 7.118382 3.444117 16 6 0 -1.478632 7.879726 5.803594 17 6 0 -2.193943 7.228490 8.034318 18 6 0 -0.874657 7.012513 7.765519 19 6 0 2.985517 4.722250 11.278207 20 6 0 0.120913 6.429464 8.682171 21 6 0 -0.114433 6.371133 10.060134 22 6 0 0.818313 5.809816 10.914035 23 6 0 2.013889 5.301502 10.396963 24 6 0 2.264279 5.361311 9.023428 25 6 0 1.322264 5.921809 8.177745 26 6 0 0.070369 9.649151 2.730451 27 6 0 1.179544 9.294265 1.966895 28 6 0 1.284303 9.733463 0.659018 29 6 0 0.321848 10.524090 0.058192 30 6 0 -0.789959 10.885354 0.808457 31 6 0 -0.892061 10.445685 2.114851 32 1 0 4.019488 11.849498 6.077779 33 1 0 0.822169 12.620249 3.528075 34 1 0 0.911356 7.972177 5.323317 35 1 0 -2.207661 8.975367 4.141045 36 1 0 -2.744213 7.002661 8.934924 37 1 0 -1.027447 6.781960 10.475336 38 1 0 0.629034 5.770722 11.980296 39 1 0 3.191421 4.966953 8.624132 40 1 0 1.510878 5.962764 7.112261 41 1 0 1.954272 8.676535 2.399718 42 1 0 0.442374 10.846409 -0.968796 43 1 0 -1.578177 11.502452 0.394353 44 1 0 -0.929928 11.080883 4.842095 45 1 0 -0.239484 10.104774 6.147342 46 1 0 -0.487740 6.499150 3.616994 47 1 0 -2.260813 6.514966 3.627506 48 1 0 -1.377718 7.428445 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918402 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647491 4.234261 4.799954 0.000000 5 N 5.482471 3.870534 5.596301 2.848109 0.000000 6 N 5.978516 5.174379 6.187710 3.085036 1.352516 7 N 7.666048 5.318629 5.658444 4.507709 2.188592 8 N 2.551341 5.245512 7.415059 2.763648 4.375881 9 N 9.341926 12.661179 13.161477 9.004162 10.140131 10 C 7.255767 5.836473 6.173279 4.069569 2.084640 11 C 6.630192 4.012987 5.260975 3.821399 1.343503 12 C 4.117993 2.996346 5.826101 2.421316 1.449265 13 C 4.045233 2.869609 4.882174 1.407337 2.499379 14 C 2.847168 2.994432 5.875242 2.438907 3.849364 15 C 3.697685 3.803861 5.594814 2.960661 5.057230 16 C 1.734486 4.218388 7.165719 2.938472 4.278402 17 C 1.718345 6.333288 9.531197 4.985954 5.954236 18 C 2.539999 6.338478 8.788806 4.082567 5.355797 19 C 8.187284 11.551223 12.265528 7.975710 9.148924 20 C 3.984752 7.620254 9.489283 4.755730 6.054816 21 C 4.699588 8.700370 10.838896 6.071712 7.039199 22 C 6.072200 9.922822 11.636511 6.956058 7.941027 23 C 6.758093 10.190831 11.222214 6.759764 7.983358 24 C 6.291532 9.291935 9.925560 5.609005 7.130554 25 C 4.977333 7.977247 8.987661 4.475283 6.117079 26 C 5.273784 2.369921 3.620821 2.360744 3.012528 27 C 6.427622 3.618377 2.346115 2.654662 3.657129 28 C 7.590383 4.070220 1.346433 4.037488 4.668452 29 C 7.836237 3.613973 2.350146 4.948676 5.138943 30 C 6.924433 2.343768 3.605937 4.797344 4.699988 31 C 5.611067 1.356890 4.059933 3.683568 3.671853 32 H 8.044434 6.910666 6.815210 4.792798 3.126713 33 H 6.809619 3.411806 5.075005 4.314581 2.133282 34 H 4.117638 4.772264 5.745059 0.977366 3.241518 35 H 2.847753 2.278192 6.220960 3.355115 4.117051 36 H 2.453567 7.246574 10.609806 6.048812 6.882540 37 H 4.423291 8.706619 11.363166 6.571818 7.290512 38 H 6.768764 10.780684 12.682180 7.975309 8.786011 39 H 7.115187 9.734089 9.768010 5.796449 7.456015 40 H 4.919345 7.364979 7.983207 3.631391 5.625921 41 H 6.569714 4.507202 2.584487 2.261359 3.778456 42 H 8.867832 4.502922 2.591052 5.991669 6.106277 43 H 7.360806 2.554630 4.506213 5.763785 5.426091 44 H 4.183472 2.295833 6.145143 3.359359 2.073679 45 H 3.538754 3.824907 6.766917 2.721656 2.044318 46 H 4.193430 4.642265 5.468450 2.623615 5.181679 47 H 3.433382 4.387880 6.569909 3.940020 5.961188 48 H 4.592878 3.471636 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447049 6.433757 0.000000 9 N 9.150341 11.239182 7.628149 0.000000 10 C 1.317543 1.358377 5.740563 9.923123 0.000000 11 C 2.200591 1.319583 5.666447 11.312911 2.087823 12 C 2.440101 3.603160 3.364699 10.017039 3.477428 13 C 3.301037 4.419542 2.966896 9.999319 4.297001 14 C 4.615758 5.900841 2.476365 10.045210 5.734265 15 C 5.743702 6.938854 3.180558 10.374848 6.789087 16 C 4.730708 6.443251 1.300711 8.885526 6.000391 17 C 6.070599 8.068987 2.302828 7.749366 7.382688 18 C 5.265903 7.383773 1.381670 6.857002 6.569229 19 C 8.226168 10.372590 6.488059 1.157424 9.084209 20 C 5.639448 7.872956 2.467409 5.383526 6.861123 21 C 6.543041 8.787604 3.729527 4.825836 7.719289 22 C 7.257033 9.502046 4.874445 3.505136 8.325855 23 C 7.175857 9.386544 5.086505 2.591364 8.153961 24 C 6.359867 8.533580 4.254310 3.505570 7.342386 25 C 5.539202 7.738131 2.876190 4.826946 6.655102 26 C 4.021825 4.375263 4.426476 11.336559 4.656898 27 C 4.393950 4.490307 5.187813 11.513526 4.782489 28 C 5.474338 5.062736 6.533739 12.828746 5.625696 29 C 6.164415 5.512905 7.204710 13.912301 6.295266 30 C 5.905938 5.415607 6.681764 13.775875 6.200075 31 C 4.901818 4.864591 5.356422 12.552755 5.428525 32 H 2.098323 2.151023 6.363300 9.627819 1.081073 33 H 3.229524 2.146008 6.160070 12.258441 3.146860 34 H 3.252151 5.042254 1.918611 8.150426 4.395655 35 H 5.092257 6.131163 3.316611 10.936799 6.147738 36 H 6.945629 8.963518 3.345303 7.701512 8.242165 37 H 6.913784 9.108277 4.065488 5.629634 8.112923 38 H 8.084595 10.307568 5.830559 3.487448 9.120451 39 H 6.615212 8.680842 4.894465 3.488267 7.479107 40 H 5.133623 7.230878 2.532499 5.639869 6.228451 41 H 4.189801 4.565148 4.939101 10.715163 4.592518 42 H 7.109686 6.236690 8.277317 14.914506 7.118084 43 H 6.699454 6.080269 7.437635 14.682651 6.964994 44 H 3.266319 3.954855 4.073412 10.944001 4.121133 45 H 2.528024 4.182864 2.756422 9.188570 3.751823 46 H 5.641817 6.970842 3.005470 9.657303 6.672812 47 H 6.642236 7.926478 3.474434 10.554617 7.748798 48 H 6.090237 6.952519 4.187039 11.338827 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526052 0.000000 13 C 3.391495 1.551703 0.000000 14 C 4.799091 2.544341 1.563212 0.000000 15 C 5.898147 3.918798 2.562606 1.535153 0.000000 16 C 5.462893 2.976887 2.526360 1.506947 2.481668 17 C 7.239444 4.809262 4.825161 3.916770 4.664944 18 C 6.687072 4.391050 4.274781 3.672810 4.350935 19 C 10.359548 8.947401 8.921858 8.919594 9.277983 20 C 7.392641 5.362215 5.284584 4.937096 5.489379 21 C 8.369146 6.395303 6.521575 6.142869 6.775350 22 C 9.241716 7.469134 7.585656 7.340087 7.892954 23 C 9.243445 7.657832 7.619683 7.538483 7.942968 24 C 8.369206 6.821665 6.595852 6.599881 6.886267 25 C 7.401472 5.630811 5.344832 5.240323 5.575378 26 C 3.313409 2.515638 1.525461 2.537343 2.997908 27 C 3.740082 3.584094 2.536407 3.621035 3.662580 28 C 4.397355 4.719191 3.806081 4.763615 4.651700 29 C 4.696373 5.076711 4.348453 5.118538 5.091575 30 C 4.358246 4.386366 3.844263 4.417068 4.633864 31 C 3.668100 3.103792 2.557269 3.122687 3.614676 32 H 3.131557 4.464275 5.221897 6.638349 7.639455 33 H 1.080373 2.860425 3.598902 4.874851 5.922938 34 H 4.404427 2.664635 1.930540 2.481070 3.076175 35 H 4.909201 2.737897 2.163811 1.091708 2.153263 36 H 8.162260 5.770398 5.884700 4.952554 5.661455 37 H 8.609350 6.547509 6.810265 6.305172 7.047570 38 H 10.073340 8.326994 8.544608 8.268856 8.869997 39 H 8.619517 7.278249 6.937829 7.076267 7.229356 40 H 6.861725 5.150024 4.633876 4.619388 4.804951 41 H 4.036839 3.830741 2.733550 3.865128 3.816589 42 H 5.526386 6.123674 5.431263 6.168390 6.054339 43 H 4.998209 5.062703 4.689751 5.088634 5.344591 44 H 2.719648 1.089644 2.184942 2.812694 4.224810 45 H 3.297451 1.089273 2.176718 2.737925 4.183657 46 H 6.080897 4.222875 2.784301 2.169418 1.091289 47 H 6.848280 4.710606 3.511981 2.171148 1.091836 48 H 5.884161 4.244409 2.834412 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027103 2.500914 3.716478 1.399132 22 C 5.973031 4.402169 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933603 3.763207 2.452063 2.418972 25 C 4.161136 3.753891 2.487173 3.717287 1.398358 26 C 3.869687 6.254416 5.761670 10.287691 6.766972 27 C 4.877200 7.243029 6.561263 10.529264 7.377176 28 C 6.126729 8.530424 7.909932 11.864803 8.754477 29 C 6.576019 8.989370 8.553694 12.909114 9.548788 30 C 5.870218 8.219300 7.962837 12.722175 9.092856 31 C 4.531560 6.861876 6.611885 11.478694 7.764396 32 H 6.787017 7.986770 7.085023 8.883199 7.166486 33 H 5.739706 7.646845 7.230619 11.274885 8.085932 34 H 2.439519 4.188732 3.174137 7.094004 3.779771 35 H 2.120372 4.267240 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205185 6.597049 2.932811 37 H 4.820149 2.742019 2.723896 4.581581 2.158338 38 H 6.858703 5.066066 4.644080 2.673056 3.401434 39 H 6.184584 5.870654 4.631903 2.673274 3.401518 40 H 3.784775 4.022182 2.686912 4.590048 2.148122 41 H 4.899602 7.145155 6.289962 9.773812 6.919520 42 H 7.639158 10.054629 9.629204 13.927024 10.618565 43 H 6.511062 8.775818 8.659594 13.610904 9.864585 44 H 3.387176 5.160326 5.010099 9.858320 6.122594 45 H 2.569920 3.956463 3.547396 8.105428 4.479191 46 H 2.769309 4.791223 4.198035 8.597387 5.102091 47 H 2.685095 4.464704 4.392281 9.448336 5.588343 48 H 3.436944 5.698720 5.407161 10.257736 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031426 9.070334 9.025228 7.924668 6.718134 27 C 8.701701 9.608495 9.365060 8.151039 7.068839 28 C 10.081800 10.989882 10.723905 9.488910 8.429792 29 C 10.838645 11.845682 11.705922 10.526290 9.386637 30 C 10.316397 11.422361 11.444668 10.359979 9.132615 31 C 8.962935 10.091695 10.173522 9.140119 7.882092 32 H 7.934793 8.373450 8.096545 7.338541 6.842687 33 H 9.088260 10.046612 10.107714 9.217959 8.169371 34 H 5.104216 5.995047 5.838662 4.726293 3.538448 35 H 6.797003 8.065396 8.393764 7.543030 6.170861 36 H 2.929277 4.246334 5.260326 5.271323 4.275254 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140542 1.082824 41 H 8.262953 9.055499 8.680457 7.413525 6.432226 42 H 11.915344 12.911633 12.743474 11.543404 10.425214 43 H 11.040847 12.198892 12.304752 11.266721 10.006863 44 H 7.076349 8.228545 8.539548 7.771744 6.543315 45 H 5.409774 6.502842 6.797676 6.086143 4.904975 46 H 6.455215 7.444982 7.325332 6.172342 4.940635 47 H 6.782798 7.941773 8.097600 7.136060 5.821937 48 H 7.837322 8.942430 8.944937 7.838035 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713534 2.389470 1.382172 32 H 5.625093 5.611939 6.428204 7.187814 7.199035 33 H 3.166834 3.691500 4.096168 4.084641 3.606264 34 H 3.200383 3.617376 4.999690 5.880588 5.636047 35 H 2.762821 4.037547 4.989292 5.046449 4.094395 36 H 7.308985 8.318698 9.600876 10.029833 9.215958 37 H 8.331220 9.141994 10.507885 11.150830 10.504418 38 H 10.045593 10.629516 12.012660 12.838435 12.368629 39 H 8.148584 8.190975 9.476273 10.606203 10.581287 40 H 5.904640 6.138686 7.477556 8.484066 8.322481 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401596 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740346 3.988565 4.921025 4.976212 4.040799 45 H 3.461032 4.488507 5.708020 6.129328 5.423654 46 H 3.319630 3.649017 4.727635 5.433290 5.217087 47 H 4.007772 4.724213 5.633693 5.956779 5.404696 48 H 2.671905 3.194783 3.927235 4.236246 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465199 0.000000 33 H 3.108781 4.161478 0.000000 34 H 4.434502 5.026263 4.983515 0.000000 35 H 2.828092 7.126637 4.779202 3.483162 0.000000 36 H 7.861188 8.797884 8.573820 5.229421 5.211595 37 H 9.129016 8.395833 9.261271 5.631951 6.806407 38 H 11.022523 9.126139 10.880871 7.017227 8.931430 39 H 9.437270 7.385055 9.495056 5.012529 8.081802 40 H 7.130554 6.482045 7.592287 2.756354 5.633065 41 H 3.363428 5.278347 4.255318 3.182958 4.521416 42 H 3.383811 7.965937 4.848980 6.933385 6.052600 43 H 2.132516 7.984712 4.102602 6.554029 4.562906 44 H 2.800495 5.158915 2.676964 3.644990 2.560717 45 H 4.099154 4.603015 3.783554 2.559573 3.028945 46 H 4.242057 7.415981 6.260321 2.653076 3.060132 47 H 4.428562 8.596700 6.840260 3.880966 2.513985 48 H 3.069156 7.887778 5.750794 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317081 0.000000 38 H 4.708584 2.455898 0.000000 39 H 6.282710 4.951773 4.298337 0.000000 40 H 4.744394 4.292371 4.950988 2.470145 0.000000 41 H 8.221102 8.814514 10.098884 7.350841 5.456117 42 H 11.091096 12.233081 13.909580 11.582294 9.502377 43 H 9.723636 11.145069 13.113298 11.540843 9.239085 44 H 6.055970 7.086865 9.032280 8.286704 6.107891 45 H 4.864914 5.513031 7.318585 6.656035 4.599030 46 H 5.798756 6.885355 8.468920 6.399631 4.061905 47 H 5.351655 6.963135 8.869849 7.555758 5.164698 48 H 6.691881 8.110832 9.929622 8.105672 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479364 5.975336 4.514461 0.000000 45 H 4.571336 7.187097 6.069801 1.770077 0.000000 46 H 3.490871 6.386959 6.050413 4.763263 4.411894 47 H 4.893545 6.869834 5.982832 4.908573 4.829293 48 H 3.558073 5.131263 4.544438 4.417568 4.745168 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4461227620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000003 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000411 0.000000686 0.000000283 2 9 -0.000000083 0.000001303 0.000000673 3 9 -0.000000671 0.000000422 0.000000108 4 8 -0.000000416 0.000000502 -0.000000632 5 7 0.000000880 -0.000001371 0.000000754 6 7 0.000000451 -0.000000610 -0.000000016 7 7 0.000001036 -0.000000599 0.000000735 8 7 0.000000054 -0.000000163 -0.000000305 9 7 -0.000000157 -0.000002352 -0.000000851 10 6 0.000001227 -0.000000368 -0.000000087 11 6 0.000000786 0.000000340 0.000000330 12 6 0.000000925 0.000001510 0.000000485 13 6 0.000000208 -0.000000812 0.000000769 14 6 -0.000000244 0.000000902 -0.000000240 15 6 -0.000000901 0.000000441 -0.000000293 16 6 -0.000000157 0.000000966 0.000000542 17 6 0.000000326 0.000000237 0.000000054 18 6 -0.000000357 0.000000034 0.000000096 19 6 -0.000001022 -0.000001402 -0.000001605 20 6 -0.000000332 -0.000000480 -0.000000675 21 6 -0.000000007 -0.000000693 0.000000032 22 6 -0.000000493 -0.000001028 -0.000000399 23 6 0.000000107 -0.000001592 -0.000000656 24 6 -0.000000400 -0.000001210 -0.000000783 25 6 -0.000000433 -0.000000797 -0.000000617 26 6 0.000000443 0.000000576 0.000000100 27 6 -0.000000546 0.000000407 0.000000335 28 6 0.000000193 0.000000635 -0.000000519 29 6 -0.000000118 0.000000819 0.000000670 30 6 -0.000000098 0.000001246 0.000000644 31 6 0.000000597 0.000000952 -0.000000055 32 1 0.000001016 -0.000001373 0.000000198 33 1 0.000000979 0.000000128 0.000000706 34 1 -0.000000210 -0.000000197 -0.000000072 35 1 0.000000066 0.000000756 0.000000556 36 1 -0.000000147 0.000000243 0.000000042 37 1 0.000000087 -0.000000533 -0.000000154 38 1 -0.000000083 -0.000001252 -0.000000566 39 1 -0.000000635 -0.000001326 -0.000001004 40 1 -0.000000467 -0.000000617 -0.000000555 41 1 -0.000000293 -0.000000028 -0.000000033 42 1 -0.000000013 0.000001087 0.000000345 43 1 0.000000282 0.000001458 0.000000786 44 1 0.000000724 0.000000242 0.000000827 45 1 0.000000380 0.000000084 0.000000278 46 1 -0.000000709 0.000000620 -0.000000201 47 1 -0.000000673 0.000001173 -0.000000055 48 1 -0.000000694 0.000001033 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002352 RMS 0.000000697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000163 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= 2.55D-11 DEPred=-6.49D-11 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00281 0.00303 0.00430 0.00625 Eigenvalues --- 0.00842 0.01005 0.01280 0.01547 0.01647 Eigenvalues --- 0.01828 0.01938 0.02074 0.02121 0.02125 Eigenvalues --- 0.02177 0.02187 0.02216 0.02221 0.02232 Eigenvalues --- 0.02237 0.02240 0.02256 0.02264 0.02282 Eigenvalues --- 0.02289 0.02300 0.02306 0.02330 0.02462 Eigenvalues --- 0.02520 0.02559 0.02816 0.03330 0.04358 Eigenvalues --- 0.04760 0.04977 0.05170 0.05451 0.05535 Eigenvalues --- 0.05608 0.05998 0.06756 0.07026 0.07204 Eigenvalues --- 0.07519 0.08390 0.08557 0.09596 0.12776 Eigenvalues --- 0.14972 0.15666 0.15779 0.15968 0.15978 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16013 Eigenvalues --- 0.16025 0.16090 0.16211 0.17218 0.17392 Eigenvalues --- 0.18750 0.19351 0.21261 0.22028 0.22056 Eigenvalues --- 0.22489 0.23034 0.23266 0.23355 0.23679 Eigenvalues --- 0.24153 0.24588 0.24737 0.24847 0.25000 Eigenvalues --- 0.25011 0.25431 0.25787 0.26023 0.26469 Eigenvalues --- 0.28173 0.29294 0.29535 0.30299 0.31008 Eigenvalues --- 0.32881 0.33120 0.33946 0.34552 0.34659 Eigenvalues --- 0.34711 0.34929 0.34994 0.35360 0.35477 Eigenvalues --- 0.35539 0.35573 0.35592 0.35603 0.35675 Eigenvalues --- 0.35933 0.36023 0.36114 0.36273 0.36972 Eigenvalues --- 0.38770 0.40453 0.40723 0.42539 0.42775 Eigenvalues --- 0.43473 0.44476 0.45798 0.46110 0.46922 Eigenvalues --- 0.46993 0.47252 0.47387 0.47834 0.48123 Eigenvalues --- 0.48515 0.48765 0.49620 0.51479 0.51997 Eigenvalues --- 0.52614 0.53250 0.54080 0.55888 0.60089 Eigenvalues --- 0.65013 0.67017 1.31080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.22818364D-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: 0.52510 0.47490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55589 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 0.00000 -0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56254 A2 1.86250 -0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85733 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 -0.00000 0.00000 -0.00000 1.92689 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A35 1.93362 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 0.000163 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.167978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926472 6.673995 2 9 0 -1.988332 10.819603 2.821619 3 9 0 2.368702 9.374729 -0.053915 4 8 0 1.084360 8.418128 4.471003 5 7 0 1.125685 11.198096 5.088919 6 7 0 2.144324 10.918968 5.933763 7 7 0 2.700500 12.625114 4.565936 8 7 0 -0.492536 7.381477 6.490038 9 7 0 3.769643 4.254561 11.989573 10 6 0 3.060417 11.797969 5.581553 11 6 0 1.478416 12.214596 4.284364 12 6 0 -0.101735 10.427993 5.116291 13 6 0 -0.055009 9.191341 4.180186 14 6 0 -1.351359 8.339596 4.374188 15 6 0 -1.369556 7.118390 3.444123 16 6 0 -1.478635 7.879734 5.803600 17 6 0 -2.193952 7.228472 8.034315 18 6 0 -0.874662 7.012510 7.765521 19 6 0 2.985515 4.722259 11.278213 20 6 0 0.120908 6.429462 8.682174 21 6 0 -0.114459 6.371089 10.060132 22 6 0 0.818288 5.809774 10.914033 23 6 0 2.013887 5.301507 10.396969 24 6 0 2.264298 5.361360 9.023439 25 6 0 1.322282 5.921854 8.177755 26 6 0 0.070370 9.649149 2.730453 27 6 0 1.179541 9.294255 1.966896 28 6 0 1.284301 9.733450 0.659018 29 6 0 0.321850 10.524083 0.058193 30 6 0 -0.789953 10.885356 0.808459 31 6 0 -0.892055 10.445690 2.114853 32 1 0 4.019524 11.849484 6.077716 33 1 0 0.822143 12.620279 3.528102 34 1 0 0.911355 7.972173 5.323317 35 1 0 -2.207661 8.975379 4.141055 36 1 0 -2.744225 7.002631 8.934915 37 1 0 -1.027491 6.781879 10.475330 38 1 0 0.628992 5.770646 11.980290 39 1 0 3.191458 4.967039 8.624148 40 1 0 1.510913 5.962842 7.112276 41 1 0 1.954264 8.676519 2.399719 42 1 0 0.442377 10.846399 -0.968796 43 1 0 -1.578168 11.502459 0.394356 44 1 0 -0.929914 11.080885 4.842109 45 1 0 -0.239460 10.104773 6.147347 46 1 0 -0.487753 6.499156 3.616995 47 1 0 -2.260827 6.514976 3.627518 48 1 0 -1.377737 7.428453 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647497 4.234263 4.799949 0.000000 5 N 5.482499 3.870531 5.596294 2.848113 0.000000 6 N 5.978558 5.174375 6.187673 3.085026 1.352515 7 N 7.666075 5.318614 5.658455 4.507732 2.188592 8 N 2.551342 5.245514 7.415056 2.763648 4.375883 9 N 9.341927 12.661178 13.161473 9.004162 10.140129 10 C 7.255806 5.836463 6.173253 4.069575 2.084640 11 C 6.630211 4.012975 5.261000 3.821424 1.343503 12 C 4.118016 2.996352 5.826101 2.421317 1.449264 13 C 4.045241 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875241 2.438907 3.849365 15 C 3.697672 3.803864 5.594811 2.960660 5.057231 16 C 1.734486 4.218392 7.165717 2.938474 4.278409 17 C 1.718345 6.333301 9.531196 4.985960 5.954264 18 C 2.539999 6.338485 8.788804 4.082570 5.355811 19 C 8.187284 11.551223 12.265524 7.975710 9.148923 20 C 3.984752 7.620258 9.489280 4.755733 6.054826 21 C 4.699587 8.700388 10.838906 6.071729 7.039240 22 C 6.072199 9.922836 11.636519 6.956072 7.941061 23 C 6.758094 10.190832 11.222210 6.759765 7.983361 24 C 6.291534 9.291924 9.925543 5.608989 7.130524 25 C 4.977335 7.977236 8.987643 4.475265 6.117048 26 C 5.273791 2.369921 3.620821 2.360742 3.012522 27 C 6.427624 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668444 29 C 7.836242 3.613972 2.350146 4.948672 5.138935 30 C 6.924442 2.343768 3.605938 4.797342 4.699981 31 C 5.611078 1.356890 4.059933 3.683567 3.671847 32 H 8.044477 6.910655 6.815168 4.792799 3.126713 33 H 6.809626 3.411791 5.075065 4.314613 2.133282 34 H 4.117645 4.772267 5.745054 0.977366 3.241520 35 H 2.847755 2.278196 6.220961 3.355115 4.117052 36 H 2.453566 7.246588 10.609804 6.048819 6.882573 37 H 4.423288 8.706648 11.363186 6.571846 7.290580 38 H 6.768762 10.780705 12.682196 7.975331 8.786063 39 H 7.115190 9.734068 9.767980 5.796421 7.455959 40 H 4.919350 7.364957 7.983174 3.631350 5.625856 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867836 4.502923 2.591051 5.991666 6.106269 43 H 7.360816 2.554630 4.506213 5.763783 5.426083 44 H 4.183489 2.295843 6.145151 3.359359 2.073678 45 H 3.538787 3.824918 6.766914 2.721653 2.044320 46 H 4.193419 4.642265 5.468440 2.623609 5.181677 47 H 3.433359 4.387886 6.569907 3.940017 5.961189 48 H 4.592865 3.471637 4.882134 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447057 6.433768 0.000000 9 N 9.150346 11.239200 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923141 0.000000 11 C 2.200591 1.319583 5.666453 11.312919 2.087823 12 C 2.440102 3.603158 3.364694 10.017028 3.477428 13 C 3.301029 4.419551 2.966893 9.999315 4.297001 14 C 4.615759 5.900847 2.476366 10.045211 5.734269 15 C 5.743697 6.938864 3.180563 10.374855 6.789089 16 C 4.730721 6.443262 1.300711 8.885526 6.000406 17 C 6.070644 8.069018 2.302828 7.749366 7.382732 18 C 5.265932 7.383797 1.381671 6.857002 6.569261 19 C 8.226175 10.372609 6.488059 1.157424 9.084229 20 C 5.639472 7.872980 2.467409 5.383526 6.861154 21 C 6.543105 8.787663 3.729530 4.825835 7.719361 22 C 7.257088 9.502101 4.874448 3.505135 8.325922 23 C 7.175869 9.386565 5.086506 2.591364 8.153985 24 C 6.359835 8.533565 4.254307 3.505570 7.342365 25 C 5.539170 7.738115 2.876187 4.826946 6.655081 26 C 4.021805 4.375265 4.426475 11.336556 4.656885 27 C 4.393920 4.490317 5.187810 11.513523 4.782471 28 C 5.474306 5.062741 6.533737 12.828742 5.625671 29 C 6.164387 5.512898 7.204709 13.912297 6.295239 30 C 5.905917 5.415594 6.681763 13.775873 6.200052 31 C 4.901802 4.864581 5.356422 12.552753 5.428508 32 H 2.098323 2.151024 6.363316 9.627843 1.081073 33 H 3.229524 2.146008 6.160072 12.258446 3.146860 34 H 3.252146 5.042274 1.918612 8.150425 4.395664 35 H 5.092261 6.131161 3.316610 10.936797 6.147739 36 H 6.945684 8.963556 3.345303 7.701513 8.242219 37 H 6.913881 9.108362 4.065494 5.629633 8.113027 38 H 8.084674 10.307644 5.830563 3.487448 9.120542 39 H 6.615143 8.680797 4.894461 3.488268 7.479048 40 H 5.133546 7.230826 2.532492 5.639868 6.228385 41 H 4.189769 4.565169 4.939096 10.715158 4.592503 42 H 7.109656 6.236682 8.277316 14.914502 7.118054 43 H 6.699435 6.080249 7.437636 14.682649 6.964970 44 H 3.266323 3.954848 4.073400 10.943984 4.121132 45 H 2.528034 4.182863 2.756415 9.188553 3.751829 46 H 5.641806 6.970854 3.005477 9.657313 6.672811 47 H 6.642234 7.926486 3.474435 10.554621 7.748800 48 H 6.090229 6.952529 4.187043 11.338835 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391507 1.551704 0.000000 14 C 4.799096 2.544343 1.563211 0.000000 15 C 5.898158 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976891 2.526361 1.506947 2.481668 17 C 7.239465 4.809280 4.825167 3.916770 4.664934 18 C 6.687087 4.391055 4.274782 3.672810 4.350933 19 C 10.359556 8.947391 8.921854 8.919595 9.277988 20 C 7.392654 5.362214 5.284583 4.937097 5.489380 21 C 8.369189 6.395326 6.521589 6.142874 6.775345 22 C 9.241755 7.469150 7.585667 7.340091 7.892952 23 C 9.243455 7.657824 7.619680 7.538484 7.942973 24 C 8.369187 6.821634 6.595836 6.599879 6.886278 25 C 7.401451 5.630779 5.344814 5.240319 5.575389 26 C 3.313420 2.515639 1.525462 2.537343 2.997909 27 C 3.740105 3.584093 2.536407 3.621034 3.662579 28 C 4.397375 4.719192 3.806082 4.763614 4.651699 29 C 4.696382 5.076713 4.348454 5.118538 5.091574 30 C 4.358245 4.386370 3.844265 4.417069 4.633864 31 C 3.668098 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221893 6.638352 7.639454 33 H 1.080373 2.860421 3.598920 4.874856 5.922954 34 H 4.404445 2.664632 1.930538 2.481072 3.076178 35 H 4.909198 2.737901 2.163812 1.091708 2.153264 36 H 8.162285 5.770420 5.884708 4.952553 5.661441 37 H 8.609416 6.547555 6.810291 6.305180 7.047561 38 H 10.073395 8.327024 8.544626 8.268862 8.869992 39 H 8.619473 7.278200 6.937801 7.076262 7.229372 40 H 6.861674 5.149968 4.633840 4.619381 4.804970 41 H 4.036869 3.830738 2.733548 3.865125 3.816586 42 H 5.526395 6.123676 5.431264 6.168390 6.054338 43 H 4.998200 5.062707 4.689753 5.088636 5.344592 44 H 2.719638 1.089644 2.184943 2.812692 4.224810 45 H 3.297447 1.089273 2.176718 2.737930 4.183661 46 H 6.080909 4.222873 2.784297 2.169418 1.091289 47 H 6.848289 4.710609 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287688 6.766973 27 C 4.877199 7.243030 6.561263 10.529260 7.377174 28 C 6.126729 8.530426 7.909932 11.864800 8.754476 29 C 6.576020 8.989373 8.553695 12.909110 9.548788 30 C 5.870220 8.219307 7.962840 12.722173 9.092857 31 C 4.531563 6.861884 6.611889 11.478693 7.764398 32 H 6.787033 7.986822 7.085060 8.883225 7.166523 33 H 5.739707 7.646853 7.230625 11.274889 8.085938 34 H 2.439523 4.188739 3.174141 7.094003 3.779773 35 H 2.120371 4.267241 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022188 2.686914 4.590047 2.148122 41 H 4.899599 7.145152 6.289959 9.773807 6.919516 42 H 7.639158 10.054632 9.629205 13.927020 10.618564 43 H 6.511065 8.775826 8.659598 13.610903 9.864588 44 H 3.387172 5.160335 5.010097 9.858304 6.122587 45 H 2.569926 3.956488 3.547402 8.105413 4.479188 46 H 2.769311 4.791214 4.198035 8.597396 5.102094 47 H 2.685092 4.464685 4.392273 9.448338 5.588338 48 H 3.436944 5.698710 5.407160 10.257744 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070346 9.025226 7.924654 6.718118 27 C 8.701713 9.608506 9.365057 8.151022 7.068821 28 C 10.081812 10.989893 10.723903 9.488894 8.429775 29 C 10.838658 11.845692 11.705920 10.526274 9.386621 30 C 10.316412 11.422373 11.444667 10.359965 9.132601 31 C 8.962950 10.091707 10.173522 9.140106 7.882078 32 H 7.934877 8.373529 8.096576 7.338519 6.842667 33 H 9.088290 10.046640 10.107720 9.217941 8.169352 34 H 5.104232 5.995060 5.838662 4.726278 3.538430 35 H 6.797007 8.065399 8.393763 7.543026 6.170856 36 H 2.929271 4.246330 5.260328 5.271330 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262962 9.055507 8.680453 7.413506 6.432206 42 H 11.915356 12.911643 12.743472 11.543388 10.425199 43 H 11.040862 12.198905 12.304752 11.266709 10.006851 44 H 7.076363 8.228553 8.539534 7.771711 6.543281 45 H 5.409798 6.502857 6.797663 6.086106 4.904937 46 H 6.455212 7.444982 7.325340 6.172358 4.940651 47 H 6.782782 7.941761 8.097602 7.136074 5.821951 48 H 7.837320 8.942431 8.944943 7.838047 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625074 5.611911 6.428167 7.187776 7.199006 33 H 3.166862 3.691549 4.096220 4.084678 3.606282 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989294 5.046452 4.094399 36 H 7.308991 8.318700 9.600879 10.029837 9.215965 37 H 8.331246 9.142017 10.507908 11.150854 10.504444 38 H 10.045612 10.629534 12.012679 12.838454 12.368649 39 H 8.148557 8.190947 9.476245 10.606176 10.581262 40 H 5.904608 6.138653 7.477525 8.484037 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921034 4.976222 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319626 3.649010 4.727627 5.433283 5.217082 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194786 3.927237 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465178 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434502 5.026268 4.983537 0.000000 35 H 2.828096 7.126639 4.779196 3.483164 0.000000 36 H 7.861198 8.797948 8.573830 5.229428 5.211596 37 H 9.129043 8.395952 9.261319 5.631977 6.806415 38 H 11.022543 9.126247 10.880913 7.017246 8.931435 39 H 9.437246 7.384989 9.495021 5.012503 8.081795 40 H 7.130527 6.481976 7.592244 2.756312 5.633057 41 H 3.363428 5.278320 4.255372 3.182952 4.521415 42 H 3.383810 7.965895 4.849017 6.933383 6.052602 43 H 2.132516 7.984683 4.102606 6.554029 4.562910 44 H 2.800505 5.158915 2.676947 3.644986 2.560717 45 H 4.099159 4.603022 3.783545 2.559567 3.028953 46 H 4.242053 7.415976 6.260341 2.653077 3.060131 47 H 4.428567 8.596701 6.840271 3.880966 2.513987 48 H 3.069157 7.887772 5.750815 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221100 8.814534 10.098900 7.350810 5.456079 42 H 11.091099 12.233105 13.909598 11.582266 9.502348 43 H 9.723646 11.145096 13.113318 11.540820 9.239060 44 H 6.055984 7.086901 9.032301 8.286655 6.107836 45 H 4.864943 5.513081 7.318613 6.655979 4.598966 46 H 5.798744 6.885347 8.468917 6.399653 4.061932 47 H 5.351631 6.963109 8.869830 7.555782 5.164728 48 H 6.691868 8.110826 9.929620 8.105689 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479366 5.975348 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490862 6.386951 6.050409 4.763260 4.411893 47 H 4.893542 6.869836 5.982838 4.908573 4.829297 48 H 3.558076 5.131263 4.544438 4.417571 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454248684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000015 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3153 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000135 0.000000802 0.000000295 2 9 0.000000486 0.000001097 0.000000626 3 9 -0.000000328 0.000000364 -0.000000149 4 8 -0.000000141 -0.000000052 -0.000000150 5 7 0.000000803 -0.000000225 0.000000414 6 7 0.000000732 -0.000000556 0.000000219 7 7 0.000001224 -0.000000543 0.000000373 8 7 -0.000000305 0.000000054 0.000000020 9 7 -0.000000551 -0.000002105 -0.000001236 10 6 0.000000930 -0.000000832 0.000000304 11 6 0.000000777 -0.000000117 0.000000537 12 6 0.000000515 0.000000172 0.000000377 13 6 0.000000028 0.000000415 0.000000155 14 6 -0.000000153 0.000000733 0.000000149 15 6 -0.000000664 0.000000835 -0.000000070 16 6 -0.000000022 0.000000334 0.000000138 17 6 0.000000058 0.000000261 0.000000056 18 6 -0.000000117 -0.000000066 -0.000000157 19 6 -0.000000107 -0.000001982 -0.000000702 20 6 -0.000000255 -0.000000484 -0.000000358 21 6 -0.000000070 -0.000000660 -0.000000460 22 6 -0.000000293 -0.000000997 -0.000000455 23 6 -0.000000476 -0.000001294 -0.000000860 24 6 -0.000000502 -0.000001202 -0.000001019 25 6 -0.000000518 -0.000000742 -0.000000540 26 6 0.000000058 0.000000539 0.000000167 27 6 -0.000000180 0.000000384 0.000000006 28 6 -0.000000299 0.000000561 0.000000250 29 6 -0.000000014 0.000000960 0.000000283 30 6 0.000000143 0.000001163 0.000000524 31 6 -0.000000032 0.000000965 0.000000679 32 1 0.000001034 -0.000001166 0.000000151 33 1 0.000000976 0.000000189 0.000000645 34 1 -0.000000202 -0.000000168 -0.000000127 35 1 -0.000000029 0.000001000 0.000000365 36 1 -0.000000043 0.000000305 0.000000103 37 1 0.000000124 -0.000000466 -0.000000129 38 1 0.000000010 -0.000001208 -0.000000485 39 1 -0.000000650 -0.000001447 -0.000000957 40 1 -0.000000556 -0.000000687 -0.000000561 41 1 -0.000000328 0.000000082 -0.000000188 42 1 -0.000000089 0.000001112 0.000000389 43 1 0.000000250 0.000001459 0.000000750 44 1 0.000000677 0.000000453 0.000000580 45 1 0.000000522 0.000000077 0.000000339 46 1 -0.000000800 0.000000561 -0.000000253 47 1 -0.000000808 0.000001078 -0.000000046 48 1 -0.000000683 0.000001044 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000338 RMS 0.000000066 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= -4.77D-11 DEPred=-6.17D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00245 0.00311 0.00423 0.00503 Eigenvalues --- 0.00844 0.00984 0.01311 0.01523 0.01649 Eigenvalues --- 0.01827 0.01943 0.02071 0.02121 0.02125 Eigenvalues --- 0.02176 0.02186 0.02216 0.02220 0.02232 Eigenvalues --- 0.02236 0.02244 0.02255 0.02264 0.02277 Eigenvalues --- 0.02291 0.02299 0.02305 0.02330 0.02458 Eigenvalues --- 0.02519 0.02561 0.02810 0.03370 0.04369 Eigenvalues --- 0.04761 0.04979 0.05158 0.05466 0.05532 Eigenvalues --- 0.05608 0.05998 0.06753 0.07017 0.07102 Eigenvalues --- 0.07277 0.08560 0.08593 0.09581 0.12718 Eigenvalues --- 0.14911 0.15790 0.15824 0.15967 0.15978 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16015 Eigenvalues --- 0.16037 0.16111 0.16215 0.17203 0.17395 Eigenvalues --- 0.18770 0.19366 0.21122 0.22027 0.22223 Eigenvalues --- 0.22466 0.23031 0.23329 0.23462 0.23684 Eigenvalues --- 0.24147 0.24566 0.24750 0.24824 0.24997 Eigenvalues --- 0.25018 0.25355 0.25793 0.26081 0.26894 Eigenvalues --- 0.28200 0.29395 0.29513 0.30242 0.31060 Eigenvalues --- 0.32789 0.33226 0.34010 0.34544 0.34653 Eigenvalues --- 0.34709 0.34943 0.35054 0.35427 0.35491 Eigenvalues --- 0.35550 0.35574 0.35602 0.35635 0.35679 Eigenvalues --- 0.35930 0.36063 0.36165 0.36294 0.36971 Eigenvalues --- 0.39123 0.40536 0.40838 0.42673 0.42818 Eigenvalues --- 0.43481 0.44414 0.46086 0.46122 0.46923 Eigenvalues --- 0.47055 0.47357 0.47456 0.47779 0.48152 Eigenvalues --- 0.48551 0.49127 0.50152 0.51455 0.52300 Eigenvalues --- 0.52631 0.53365 0.54102 0.55872 0.60105 Eigenvalues --- 0.65046 0.67194 1.31054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.02745190D-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: 0.63693 0.36307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.462682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926481 6.673995 2 9 0 -1.988334 10.819597 2.821618 3 9 0 2.368708 9.374741 -0.053913 4 8 0 1.084361 8.418128 4.471003 5 7 0 1.125677 11.198095 5.088923 6 7 0 2.144314 10.918971 5.933770 7 7 0 2.700489 12.625120 4.565946 8 7 0 -0.492536 7.381468 6.490033 9 7 0 3.769643 4.254557 11.989571 10 6 0 3.060405 11.797975 5.581564 11 6 0 1.478407 12.214598 4.284371 12 6 0 -0.101740 10.427989 5.116291 13 6 0 -0.055009 9.191339 4.180185 14 6 0 -1.351357 8.339589 4.374184 15 6 0 -1.369548 7.118383 3.444118 16 6 0 -1.478635 7.879728 5.803596 17 6 0 -2.193947 7.228483 8.034317 18 6 0 -0.874660 7.012510 7.765519 19 6 0 2.985515 4.722255 11.278211 20 6 0 0.120910 6.429461 8.682172 21 6 0 -0.114443 6.371118 10.060133 22 6 0 0.818303 5.809802 10.914035 23 6 0 2.013887 5.301504 10.396966 24 6 0 2.264284 5.361327 9.023433 25 6 0 1.322268 5.921822 8.177748 26 6 0 0.070371 9.649149 2.730453 27 6 0 1.179544 9.294259 1.966896 28 6 0 1.284305 9.733457 0.659020 29 6 0 0.321853 10.524089 0.058195 30 6 0 -0.789952 10.885357 0.808460 31 6 0 -0.892055 10.445688 2.114853 32 1 0 4.019510 11.849494 6.077730 33 1 0 0.822135 12.620279 3.528106 34 1 0 0.911355 7.972169 5.323314 35 1 0 -2.207660 8.975370 4.141048 36 1 0 -2.744218 7.002651 8.934921 37 1 0 -1.027464 6.781932 10.475333 38 1 0 0.629018 5.770698 11.980295 39 1 0 3.191432 4.966981 8.624138 40 1 0 1.510889 5.962787 7.112267 41 1 0 1.954268 8.676524 2.399719 42 1 0 0.442381 10.846408 -0.968793 43 1 0 -1.578168 11.502459 0.394357 44 1 0 -0.929920 11.080879 4.842107 45 1 0 -0.239467 10.104768 6.147346 46 1 0 -0.487745 6.499151 3.616994 47 1 0 -2.260819 6.514968 3.627510 48 1 0 -1.377726 7.428446 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647494 4.234262 4.799950 0.000000 5 N 5.482483 3.870529 5.596294 2.848113 0.000000 6 N 5.978541 5.174374 6.187676 3.085028 1.352516 7 N 7.666058 5.318613 5.658457 4.507733 2.188592 8 N 2.551342 5.245513 7.415058 2.763648 4.375885 9 N 9.341927 12.661177 13.161474 9.004162 10.140129 10 C 7.255789 5.836462 6.173257 4.069577 2.084640 11 C 6.630195 4.012974 5.261001 3.821425 1.343503 12 C 4.118001 2.996350 5.826101 2.421317 1.449264 13 C 4.045236 2.869612 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875242 2.438907 3.849365 15 C 3.697682 3.803865 5.594813 2.960659 5.057231 16 C 1.734486 4.218390 7.165718 2.938474 4.278406 17 C 1.718345 6.333293 9.531196 4.985957 5.954248 18 C 2.539999 6.338480 8.788805 4.082568 5.355804 19 C 8.187284 11.551221 12.265525 7.975710 9.148923 20 C 3.984752 7.620255 9.489281 4.755731 6.054822 21 C 4.699587 8.700376 10.838899 6.071718 7.039215 22 C 6.072199 9.922825 11.636512 6.956063 7.941039 23 C 6.758094 10.190830 11.222211 6.759764 7.983359 24 C 6.291533 9.291931 9.925553 5.608999 7.130544 25 C 4.977334 7.977244 8.987654 4.475277 6.117070 26 C 5.273787 2.369921 3.620821 2.360742 3.012522 27 C 6.427623 3.618378 2.346115 2.654659 3.657123 28 C 7.590385 4.070221 1.346432 4.037485 4.668445 29 C 7.836240 3.613973 2.350146 4.948673 5.138934 30 C 6.924437 2.343768 3.605938 4.797342 4.699980 31 C 5.611072 1.356890 4.059933 3.683567 3.671846 32 H 8.044461 6.910654 6.815174 4.792801 3.126712 33 H 6.809611 3.411790 5.075063 4.314613 2.133282 34 H 4.117642 4.772266 5.745055 0.977366 3.241523 35 H 2.847754 2.278195 6.220960 3.355115 4.117052 36 H 2.453566 7.246579 10.609805 6.048815 6.882553 37 H 4.423289 8.706628 11.363171 6.571828 7.290537 38 H 6.768763 10.780689 12.682184 7.975317 8.786029 39 H 7.115189 9.734081 9.767999 5.796438 7.455996 40 H 4.919348 7.364973 7.983195 3.631377 5.625901 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867834 4.502923 2.591051 5.991666 6.106268 43 H 7.360811 2.554630 4.506214 5.763784 5.426082 44 H 4.183472 2.295840 6.145150 3.359359 2.073678 45 H 3.538769 3.824916 6.766914 2.721654 2.044320 46 H 4.193428 4.642267 5.468445 2.623609 5.181678 47 H 3.433375 4.387886 6.569909 3.940017 5.961189 48 H 4.592874 3.471640 4.882134 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433771 0.000000 9 N 9.150346 11.239200 7.628149 0.000000 10 C 1.317543 1.358377 5.740579 9.923141 0.000000 11 C 2.200591 1.319583 5.666455 11.312919 2.087823 12 C 2.440102 3.603159 3.364696 10.017028 3.477428 13 C 3.301030 4.419552 2.966894 9.999315 4.297002 14 C 4.615760 5.900848 2.476366 10.045210 5.734270 15 C 5.743698 6.938865 3.180560 10.374852 6.789090 16 C 4.730719 6.443260 1.300711 8.885526 6.000404 17 C 6.070627 8.069002 2.302828 7.749366 7.382714 18 C 5.265923 7.383790 1.381671 6.857002 6.569252 19 C 8.226175 10.372609 6.488059 1.157424 9.084229 20 C 5.639466 7.872975 2.467409 5.383526 6.861147 21 C 6.543075 8.787632 3.729528 4.825835 7.719328 22 C 7.257062 9.502074 4.874446 3.505136 8.325892 23 C 7.175867 9.386563 5.086505 2.591364 8.153983 24 C 6.359860 8.533590 4.254309 3.505570 7.342392 25 C 5.539196 7.738140 2.876189 4.826946 6.655108 26 C 4.021807 4.375267 4.426476 11.336556 4.656887 27 C 4.393923 4.490319 5.187811 11.513523 4.782474 28 C 5.474308 5.062743 6.533738 12.828743 5.625674 29 C 6.164388 5.512899 7.204709 13.912298 6.295241 30 C 5.905917 5.415594 6.681764 13.775873 6.200052 31 C 4.901802 4.864582 5.356422 12.552752 5.428509 32 H 2.098323 2.151024 6.363318 9.627844 1.081073 33 H 3.229524 2.146008 6.160074 12.258446 3.146860 34 H 3.252151 5.042277 1.918612 8.150425 4.395668 35 H 5.092261 6.131161 3.316610 10.936798 6.147739 36 H 6.945662 8.963533 3.345303 7.701513 8.242195 37 H 6.913831 9.108311 4.065490 5.629633 8.112974 38 H 8.084633 10.307602 5.830561 3.487448 9.120497 39 H 6.615189 8.680843 4.894464 3.488268 7.479098 40 H 5.133599 7.230876 2.532497 5.639869 6.228440 41 H 4.189773 4.565171 4.939098 10.715159 4.592508 42 H 7.109657 6.236683 8.277316 14.914502 7.118056 43 H 6.699435 6.080249 7.437636 14.682648 6.964970 44 H 3.266322 3.954847 4.073402 10.943985 4.121131 45 H 2.528034 4.182863 2.756418 9.188554 3.751828 46 H 5.641808 6.970856 3.005472 9.657309 6.672814 47 H 6.642235 7.926487 3.474433 10.554620 7.748801 48 H 6.090229 6.952530 4.187040 11.338831 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391507 1.551704 0.000000 14 C 4.799096 2.544343 1.563211 0.000000 15 C 5.898159 3.918800 2.562606 1.535153 0.000000 16 C 5.462897 2.976888 2.526360 1.506947 2.481669 17 C 7.239449 4.809266 4.825162 3.916770 4.664941 18 C 6.687080 4.391049 4.274780 3.672810 4.350934 19 C 10.359555 8.947391 8.921854 8.919594 9.277986 20 C 7.392649 5.362211 5.284582 4.937096 5.489379 21 C 8.369162 6.395306 6.521578 6.142870 6.775349 22 C 9.241731 7.469134 7.585658 7.340088 7.892954 23 C 9.243454 7.657823 7.619680 7.538484 7.942970 24 C 8.369208 6.821649 6.595845 6.599880 6.886272 25 C 7.401473 5.630796 5.344824 5.240322 5.575382 26 C 3.313420 2.515639 1.525462 2.537343 2.997910 27 C 3.740106 3.584093 2.536407 3.621034 3.662580 28 C 4.397375 4.719191 3.806082 4.763615 4.651701 29 C 4.696381 5.076712 4.348453 5.118538 5.091576 30 C 4.358244 4.386369 3.844264 4.417069 4.633867 31 C 3.668098 3.103795 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221895 6.638352 7.639455 33 H 1.080373 2.860421 3.598919 4.874856 5.922954 34 H 4.404447 2.664634 1.930539 2.481071 3.076174 35 H 4.909198 2.737901 2.163812 1.091708 2.153264 36 H 8.162265 5.770404 5.884702 4.952554 5.661451 37 H 8.609371 6.547521 6.810272 6.305175 7.047567 38 H 10.073359 8.326999 8.544612 8.268858 8.869996 39 H 8.619513 7.278227 6.937817 7.076265 7.229363 40 H 6.861719 5.150002 4.633863 4.619387 4.804959 41 H 4.036870 3.830739 2.733548 3.865125 3.816586 42 H 5.526394 6.123675 5.431264 6.168390 6.054341 43 H 4.998199 5.062705 4.689753 5.088636 5.344594 44 H 2.719638 1.089644 2.184942 2.812691 4.224810 45 H 3.297446 1.089273 2.176718 2.737930 4.183661 46 H 6.080911 4.222874 2.784298 2.169418 1.091289 47 H 6.848289 4.710608 3.511980 2.171149 1.091836 48 H 5.884175 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716478 1.399133 22 C 5.973031 4.402168 3.771708 2.451978 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753892 2.487173 3.717287 1.398358 26 C 3.869687 6.254417 5.761670 10.287688 6.766972 27 C 4.877200 7.243029 6.561262 10.529261 7.377174 28 C 6.126729 8.530424 7.909932 11.864800 8.754476 29 C 6.576020 8.989371 8.553694 12.909111 9.548787 30 C 5.870219 8.219303 7.962838 12.722173 9.092855 31 C 4.531561 6.861879 6.611886 11.478692 7.764396 32 H 6.787031 7.986803 7.085052 8.883225 7.166517 33 H 5.739705 7.646839 7.230619 11.274889 8.085934 34 H 2.439522 4.188735 3.174139 7.094003 3.779772 35 H 2.120372 4.267241 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820150 2.742016 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022185 2.686913 4.590048 2.148122 41 H 4.899600 7.145152 6.289959 9.773809 6.919517 42 H 7.639159 10.054630 9.629205 13.927020 10.618564 43 H 6.511064 8.775821 8.659596 13.610902 9.864586 44 H 3.387170 5.160322 5.010091 9.858305 6.122583 45 H 2.569923 3.956471 3.547395 8.105414 4.479184 46 H 2.769311 4.791221 4.198036 8.597392 5.102093 47 H 2.685094 4.464697 4.392278 9.448337 5.588341 48 H 3.436944 5.698717 5.407161 10.257740 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031430 9.070336 9.025226 7.924662 6.718128 27 C 8.701704 9.608497 9.365057 8.151032 7.068832 28 C 10.081804 10.989885 10.723903 9.488904 8.429785 29 C 10.838648 11.845684 11.705920 10.526284 9.386631 30 C 10.316401 11.422364 11.444666 10.359974 9.132610 31 C 8.962939 10.091698 10.173521 9.140114 7.882087 32 H 7.934842 8.373497 8.096574 7.338549 6.842696 33 H 9.088266 10.046619 10.107719 9.217960 8.169371 34 H 5.104222 5.995052 5.838662 4.726287 3.538441 35 H 6.797004 8.065397 8.393764 7.543029 6.170859 36 H 2.929276 4.246332 5.260328 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262954 9.055500 8.680454 7.413517 6.432218 42 H 11.915347 12.911635 12.743472 11.543398 10.425208 43 H 11.040851 12.198895 12.304751 11.266716 10.006859 44 H 7.076345 8.228538 8.539534 7.771725 6.543296 45 H 5.409776 6.502840 6.797663 6.086122 4.904955 46 H 6.455215 7.444983 7.325336 6.172349 4.940642 47 H 6.782792 7.941769 8.097601 7.136065 5.821942 48 H 7.837322 8.942431 8.944940 7.838041 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389470 1.382171 32 H 5.625077 5.611915 6.428171 7.187779 7.199007 33 H 3.166862 3.691548 4.096218 4.084676 3.606280 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308987 8.318698 9.600877 10.029834 9.215960 37 H 8.331228 9.142001 10.507892 11.150837 10.504425 38 H 10.045598 10.629520 12.012665 12.838440 12.368634 39 H 8.148574 8.190965 9.476262 10.606193 10.581277 40 H 5.904629 6.138675 7.477546 8.484056 8.322472 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988570 4.921032 4.976220 4.040808 45 H 3.461033 4.488505 5.708019 6.129329 5.423657 46 H 3.319629 3.649014 4.727632 5.433288 5.217087 47 H 4.007774 4.724214 5.633694 5.956783 5.404701 48 H 2.671909 3.194785 3.927238 4.236249 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465179 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434502 5.026273 4.983538 0.000000 35 H 2.828094 7.126639 4.779196 3.483163 0.000000 36 H 7.861191 8.797923 8.573812 5.229425 5.211596 37 H 9.129024 8.395895 9.261278 5.631961 6.806409 38 H 11.022528 9.126197 10.880879 7.017234 8.931431 39 H 9.437261 7.385046 9.495056 5.012519 8.081800 40 H 7.130546 6.482034 7.592284 2.756339 5.633063 41 H 3.363428 5.278326 4.255371 3.182953 4.521414 42 H 3.383810 7.965898 4.849014 6.933383 6.052601 43 H 2.132516 7.984683 4.102604 6.554029 4.562909 44 H 2.800502 5.158915 2.676947 3.644987 2.560716 45 H 4.099158 4.603021 3.783545 2.559570 3.028953 46 H 4.242057 7.415979 6.260343 2.653073 3.060131 47 H 4.428567 8.596702 6.840271 3.880963 2.513987 48 H 3.069160 7.887773 5.750815 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814519 10.098888 7.350829 5.456103 42 H 11.091097 12.233088 13.909584 11.582283 9.502368 43 H 9.723640 11.145077 13.113303 11.540835 9.239077 44 H 6.055967 7.086868 9.032277 8.286680 6.107867 45 H 4.864923 5.513044 7.318587 6.656007 4.599002 46 H 5.798753 6.885353 8.468920 6.399640 4.061915 47 H 5.351646 6.963126 8.869843 7.555766 5.164708 48 H 6.691877 8.110830 9.929622 8.105680 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479366 5.975345 4.514469 0.000000 45 H 4.571330 7.187099 6.069806 1.770076 0.000000 46 H 3.490865 6.386957 6.050413 4.763261 4.411893 47 H 4.893543 6.869837 5.982839 4.908572 4.829296 48 H 3.558074 5.131265 4.544442 4.417571 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456450161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000127 0.000000709 0.000000333 2 9 0.000000181 0.000001220 0.000000742 3 9 -0.000000478 0.000000386 -0.000000030 4 8 -0.000000168 0.000000032 -0.000000153 5 7 0.000000663 -0.000000188 0.000000400 6 7 0.000000742 -0.000000709 0.000000200 7 7 0.000000944 -0.000000568 0.000000550 8 7 -0.000000196 0.000000136 -0.000000291 9 7 -0.000000419 -0.000002188 -0.000001108 10 6 0.000001102 -0.000000678 0.000000109 11 6 0.000000996 -0.000000122 0.000000460 12 6 0.000000633 0.000000432 0.000000379 13 6 0.000000027 -0.000000014 0.000000277 14 6 -0.000000216 0.000000682 0.000000058 15 6 -0.000000690 0.000000808 -0.000000062 16 6 0.000000070 0.000000579 0.000000205 17 6 -0.000000094 0.000000263 0.000000099 18 6 -0.000000252 -0.000000030 -0.000000052 19 6 -0.000000601 -0.000001674 -0.000001181 20 6 -0.000000226 -0.000000538 -0.000000384 21 6 -0.000000074 -0.000000654 -0.000000213 22 6 -0.000000138 -0.000001167 -0.000000564 23 6 -0.000000227 -0.000001429 -0.000000707 24 6 -0.000000461 -0.000001164 -0.000000670 25 6 -0.000000438 -0.000000794 -0.000000603 26 6 -0.000000007 0.000000631 0.000000267 27 6 -0.000000186 0.000000352 0.000000069 28 6 -0.000000192 0.000000633 -0.000000107 29 6 -0.000000096 0.000000930 0.000000484 30 6 0.000000134 0.000001138 0.000000571 31 6 0.000000376 0.000000939 0.000000168 32 1 0.000001056 -0.000001231 0.000000170 33 1 0.000000977 0.000000193 0.000000721 34 1 -0.000000157 -0.000000146 -0.000000145 35 1 -0.000000016 0.000000923 0.000000436 36 1 -0.000000052 0.000000247 0.000000091 37 1 0.000000051 -0.000000522 -0.000000158 38 1 -0.000000065 -0.000001270 -0.000000542 39 1 -0.000000657 -0.000001340 -0.000000975 40 1 -0.000000517 -0.000000585 -0.000000618 41 1 -0.000000309 0.000000039 -0.000000126 42 1 -0.000000076 0.000001092 0.000000410 43 1 0.000000286 0.000001440 0.000000770 44 1 0.000000651 0.000000471 0.000000632 45 1 0.000000506 0.000000019 0.000000371 46 1 -0.000000795 0.000000583 -0.000000251 47 1 -0.000000780 0.000001098 -0.000000044 48 1 -0.000000684 0.000001038 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002188 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 0.000000334 RMS 0.000000076 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= 1.09D-11 DEPred=-2.46D-11 R=-4.43D-01 Trust test=-4.43D-01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00269 0.00301 0.00413 0.00656 Eigenvalues --- 0.00848 0.00999 0.01273 0.01564 0.01647 Eigenvalues --- 0.01828 0.01942 0.02092 0.02122 0.02125 Eigenvalues --- 0.02177 0.02188 0.02217 0.02220 0.02232 Eigenvalues --- 0.02238 0.02240 0.02258 0.02264 0.02283 Eigenvalues --- 0.02290 0.02302 0.02309 0.02328 0.02462 Eigenvalues --- 0.02517 0.02566 0.02811 0.03343 0.04344 Eigenvalues --- 0.04754 0.04993 0.05159 0.05440 0.05535 Eigenvalues --- 0.05608 0.06004 0.06750 0.06997 0.07222 Eigenvalues --- 0.07512 0.08446 0.08576 0.09600 0.12754 Eigenvalues --- 0.14909 0.15667 0.15758 0.15965 0.15973 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16025 0.16090 0.16204 0.17196 0.17380 Eigenvalues --- 0.18702 0.19295 0.21322 0.22018 0.22029 Eigenvalues --- 0.22524 0.23033 0.23261 0.23378 0.23684 Eigenvalues --- 0.24148 0.24542 0.24606 0.24845 0.25000 Eigenvalues --- 0.25005 0.25502 0.25809 0.26024 0.26489 Eigenvalues --- 0.28248 0.29253 0.29530 0.30297 0.31016 Eigenvalues --- 0.32887 0.33193 0.34002 0.34545 0.34658 Eigenvalues --- 0.34711 0.34924 0.34990 0.35348 0.35474 Eigenvalues --- 0.35536 0.35572 0.35591 0.35602 0.35680 Eigenvalues --- 0.35932 0.36034 0.36123 0.36291 0.37088 Eigenvalues --- 0.38871 0.40285 0.40777 0.42568 0.42775 Eigenvalues --- 0.43493 0.44683 0.45867 0.46110 0.46930 Eigenvalues --- 0.46992 0.47209 0.47386 0.47837 0.48144 Eigenvalues --- 0.48548 0.48843 0.49579 0.51450 0.52062 Eigenvalues --- 0.52586 0.53308 0.54095 0.55851 0.60096 Eigenvalues --- 0.65238 0.67074 1.31032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.24906710D-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= 2.17277571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 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-0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000230 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.712778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926444 6.673984 2 9 0 -1.988321 10.819618 2.821632 3 9 0 2.368690 9.374720 -0.053924 4 8 0 1.084358 8.418113 4.470995 5 7 0 1.125699 11.198086 5.088916 6 7 0 2.144355 10.918942 5.933734 7 7 0 2.700503 12.625116 4.565930 8 7 0 -0.492536 7.381481 6.490041 9 7 0 3.769645 4.254593 11.989592 10 6 0 3.060440 11.797951 5.581524 11 6 0 1.478414 12.214602 4.284374 12 6 0 -0.101721 10.427985 5.116295 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351361 8.339599 4.374189 15 6 0 -1.369572 7.118397 3.444117 16 6 0 -1.478637 7.879729 5.803599 17 6 0 -2.193960 7.228445 8.034305 18 6 0 -0.874667 7.012501 7.765519 19 6 0 2.985517 4.722284 11.278228 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114477 6.371065 10.060130 22 6 0 0.818270 5.809758 10.914036 23 6 0 2.013887 5.301523 10.396979 24 6 0 2.264313 5.361399 9.023454 25 6 0 1.322295 5.921884 8.177765 26 6 0 0.070371 9.649148 2.730454 27 6 0 1.179536 9.294248 1.966891 28 6 0 1.284294 9.733447 0.659014 29 6 0 0.321847 10.524089 0.058196 30 6 0 -0.789950 10.885368 0.808467 31 6 0 -0.892051 10.445698 2.114860 32 1 0 4.019557 11.849457 6.077669 33 1 0 0.822126 12.620299 3.528133 34 1 0 0.911356 7.972163 5.323312 35 1 0 -2.207660 8.975390 4.141063 36 1 0 -2.744237 7.002594 8.934901 37 1 0 -1.027523 6.781830 10.475323 38 1 0 0.628962 5.770612 11.980290 39 1 0 3.191486 4.967103 8.624168 40 1 0 1.510939 5.962889 7.112289 41 1 0 1.954256 8.676505 2.399709 42 1 0 0.442373 10.846407 -0.968793 43 1 0 -1.578161 11.502479 0.394369 44 1 0 -0.929900 11.080879 4.842120 45 1 0 -0.239440 10.104761 6.147351 46 1 0 -0.487772 6.499157 3.616983 47 1 0 -2.260846 6.514989 3.627514 48 1 0 -1.377756 7.428466 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482524 3.870522 5.596293 2.848120 0.000000 6 N 5.978594 5.174365 6.187649 3.085020 1.352515 7 N 7.666099 5.318597 5.658465 4.507750 2.188592 8 N 2.551342 5.245511 7.415059 2.763647 4.375878 9 N 9.341927 12.661170 13.161484 9.004164 10.140112 10 C 7.255840 5.836448 6.173236 4.069580 2.084640 11 C 6.630230 4.012960 5.261022 3.821445 1.343503 12 C 4.118038 2.996351 5.826102 2.421318 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994436 5.875240 2.438906 3.849365 15 C 3.697657 3.803863 5.594809 2.960660 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278414 17 C 1.718345 6.333307 9.531198 4.985966 5.954284 18 C 2.539999 6.338485 8.788808 4.082574 5.355818 19 C 8.187285 11.551215 12.265534 7.975712 9.148908 20 C 3.984752 7.620255 9.489286 4.755736 6.054825 21 C 4.699585 8.700389 10.838919 6.071741 7.039257 22 C 6.072198 9.922835 11.636533 6.956083 7.941071 23 C 6.758094 10.190826 11.222219 6.759767 7.983349 24 C 6.291535 9.291913 9.925545 5.608981 7.130494 25 C 4.977337 7.977226 8.987643 4.475256 6.117021 26 C 5.273797 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613972 2.350146 4.948672 5.138929 30 C 6.924446 2.343768 3.605938 4.797342 4.699973 31 C 5.611085 1.356890 4.059932 3.683567 3.671840 32 H 8.044515 6.910640 6.815140 4.792799 3.126712 33 H 6.809636 3.411775 5.075114 4.314641 2.133282 34 H 4.117651 4.772267 5.745056 0.977366 3.241521 35 H 2.847756 2.278198 6.220961 3.355115 4.117048 36 H 2.453565 7.246595 10.609806 6.048825 6.882598 37 H 4.423286 8.706655 11.363203 6.571865 7.290615 38 H 6.768760 10.780707 12.682214 7.975346 8.786083 39 H 7.115192 9.734052 9.767977 5.796405 7.455913 40 H 4.919353 7.364943 7.983166 3.631326 5.625810 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867838 4.502923 2.591051 5.991666 6.106263 43 H 7.360822 2.554630 4.506214 5.763783 5.426074 44 H 4.183506 2.295841 6.145155 3.359359 2.073677 45 H 3.538816 3.824920 6.766913 2.721653 2.044321 46 H 4.193405 4.642264 5.468436 2.623608 5.181680 47 H 3.433335 4.387886 6.569905 3.940016 5.961189 48 H 4.592851 3.471635 4.882133 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447056 6.433771 0.000000 9 N 9.150330 11.239194 7.628151 0.000000 10 C 1.317543 1.358377 5.740579 9.923132 0.000000 11 C 2.200591 1.319583 5.666452 11.312908 2.087823 12 C 2.440103 3.603158 3.364684 10.017008 3.477428 13 C 3.301023 4.419557 2.966890 9.999311 4.296999 14 C 4.615758 5.900850 2.476368 10.045215 5.734270 15 C 5.743693 6.938870 3.180574 10.374876 6.789089 16 C 4.730731 6.443270 1.300710 8.885527 6.000416 17 C 6.070679 8.069043 2.302828 7.749366 7.382766 18 C 5.265948 7.383810 1.381671 6.857002 6.569279 19 C 8.226163 10.372605 6.488060 1.157424 9.084224 20 C 5.639479 7.872988 2.467409 5.383526 6.861165 21 C 6.543138 8.787690 3.729532 4.825835 7.719398 22 C 7.257111 9.502123 4.874450 3.505135 8.325951 23 C 7.175861 9.386564 5.086507 2.591364 8.153984 24 C 6.359799 8.533543 4.254308 3.505570 7.342336 25 C 5.539138 7.738096 2.876187 4.826946 6.655057 26 C 4.021789 4.375266 4.426474 11.336556 4.656873 27 C 4.393900 4.490326 5.187812 11.513528 4.782458 28 C 5.474283 5.062745 6.533739 12.828749 5.625653 29 C 6.164365 5.512892 7.204709 13.912301 6.295218 30 C 5.905898 5.415581 6.681763 13.775872 6.200031 31 C 4.901787 4.864570 5.356421 12.552749 5.428492 32 H 2.098323 2.151024 6.363321 9.627837 1.081073 33 H 3.229524 2.146008 6.160070 12.258434 3.146860 34 H 3.252139 5.042285 1.918612 8.150425 4.395667 35 H 5.092259 6.131156 3.316609 10.936796 6.147736 36 H 6.945726 8.963585 3.345303 7.701514 8.242261 37 H 6.913938 9.108408 4.065497 5.629633 8.113087 38 H 8.084711 10.307678 5.830565 3.487448 9.120587 39 H 6.615083 8.680756 4.894461 3.488268 7.478994 40 H 5.133486 7.230787 2.532491 5.639868 6.228334 41 H 4.189749 4.565186 4.939099 10.715167 4.592496 42 H 7.109633 6.236675 8.277317 14.914506 7.118031 43 H 6.699418 6.080230 7.437635 14.682645 6.964948 44 H 3.266326 3.954842 4.073386 10.943960 4.121132 45 H 2.528043 4.182863 2.756402 9.188526 3.751834 46 H 5.641802 6.970866 3.005492 9.657342 6.672814 47 H 6.642232 7.926491 3.474448 10.554647 7.748802 48 H 6.090221 6.952532 4.187053 11.338858 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481668 17 C 7.239480 4.809293 4.825173 3.916770 4.664928 18 C 6.687094 4.391055 4.274784 3.672812 4.350938 19 C 10.359546 8.947373 8.921851 8.919598 9.278009 20 C 7.392655 5.362206 5.284583 4.937099 5.489391 21 C 8.369205 6.395331 6.521596 6.142877 6.775352 22 C 9.241766 7.469149 7.585672 7.340095 7.892963 23 C 9.243449 7.657808 7.619678 7.538488 7.942991 24 C 8.369165 6.821605 6.595825 6.599882 6.886302 25 C 7.401431 5.630752 5.344803 5.240322 5.575411 26 C 3.313428 2.515639 1.525462 2.537343 2.997908 27 C 3.740124 3.584094 2.536407 3.621033 3.662578 28 C 4.397391 4.719193 3.806082 4.763614 4.651697 29 C 4.696388 5.076713 4.348454 5.118537 5.091572 30 C 4.358241 4.386370 3.844265 4.417069 4.633862 31 C 3.668094 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860419 3.598935 4.874860 5.922966 34 H 4.404457 2.664627 1.930538 2.481074 3.076186 35 H 4.909193 2.737899 2.163811 1.091708 2.153264 36 H 8.162304 5.770437 5.884715 4.952553 5.661433 37 H 8.609447 6.547574 6.810305 6.305184 7.047561 38 H 10.073415 8.327030 8.544635 8.268865 8.870000 39 H 8.619437 7.278161 6.937784 7.076264 7.229402 40 H 6.861639 5.149927 4.633820 4.619383 4.805000 41 H 4.036895 3.830740 2.733548 3.865124 3.816585 42 H 5.526400 6.123677 5.431264 6.168389 6.054336 43 H 4.998190 5.062707 4.689753 5.088636 5.344590 44 H 2.719629 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080922 4.222873 2.784296 2.169417 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287688 6.766974 27 C 4.877200 7.243034 6.561266 10.529265 7.377178 28 C 6.126729 8.530428 7.909935 11.864806 8.754480 29 C 6.576020 8.989376 8.553697 12.909114 9.548790 30 C 5.870221 8.219310 7.962842 12.722172 9.092857 31 C 4.531564 6.861888 6.611890 11.478690 7.764398 32 H 6.787046 7.986862 7.085083 8.883223 7.166540 33 H 5.739709 7.646859 7.230626 11.274879 8.085936 34 H 2.439525 4.188745 3.174146 7.094004 3.779776 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773816 6.919521 42 H 7.639159 10.054635 9.629208 13.927024 10.618567 43 H 6.511066 8.775830 8.659599 13.610899 9.864587 44 H 3.387169 5.160343 5.010091 9.858281 6.122574 45 H 2.569930 3.956506 3.547401 8.105388 4.479176 46 H 2.769311 4.791208 4.198043 8.597424 5.102110 47 H 2.685091 4.464673 4.392277 9.448362 5.588351 48 H 3.436944 5.698704 5.407165 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025227 7.924647 6.718111 27 C 8.701724 9.608516 9.365062 8.151020 7.068817 28 C 10.081823 10.989904 10.723909 9.488893 8.429773 29 C 10.838666 11.845700 11.705923 10.526272 9.386618 30 C 10.316417 11.422377 11.444667 10.359960 9.132596 31 C 8.962956 10.091711 10.173520 9.140098 7.882070 32 H 7.934924 8.373568 8.096579 7.338489 6.842642 33 H 9.088297 10.046644 10.107712 9.217923 8.169334 34 H 5.104243 5.995069 5.838664 4.726271 3.538420 35 H 6.797006 8.065398 8.393762 7.543024 6.170855 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055521 8.680461 7.413505 6.432204 42 H 11.915365 12.911652 12.743476 11.543387 10.425196 43 H 11.040866 12.198907 12.304750 11.266702 10.006844 44 H 7.076362 8.228546 8.539514 7.771680 6.543252 45 H 5.409801 6.502852 6.797641 6.086069 4.904902 46 H 6.455224 7.444999 7.325366 6.172390 4.940680 47 H 6.782785 7.941770 8.097623 7.136106 5.821981 48 H 7.837328 8.942442 8.944962 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428140 7.187748 7.198980 33 H 3.166886 3.691590 4.096262 4.084708 3.606294 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037548 4.989294 5.046452 4.094400 36 H 7.308997 8.318704 9.600881 10.029840 9.215970 37 H 8.331259 9.142033 10.507923 11.150867 10.504454 38 H 10.045622 10.629548 12.012693 12.838465 12.368656 39 H 8.148545 8.190939 9.476239 10.606169 10.581252 40 H 5.904594 6.138640 7.477515 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649007 4.727624 5.433280 5.217079 47 H 4.007773 4.724212 5.633692 5.956780 5.404699 48 H 2.671908 3.194786 3.927236 4.236244 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026269 4.983553 0.000000 35 H 2.828097 7.126636 4.779189 3.483165 0.000000 36 H 7.861203 8.797998 8.573838 5.229435 5.211595 37 H 9.129053 8.396024 9.261338 5.631994 6.806414 38 H 11.022550 9.126304 10.880923 7.017259 8.931433 39 H 9.437233 7.384928 9.494992 5.012488 8.081793 40 H 7.130514 6.481920 7.592217 2.756288 5.633057 41 H 3.363428 5.278304 4.255417 3.182954 4.521415 42 H 3.383810 7.965864 4.849046 6.933384 6.052603 43 H 2.132515 7.984657 4.102606 6.554029 4.562911 44 H 2.800506 5.158916 2.676934 3.644980 2.560710 45 H 4.099160 4.603029 3.783538 2.559559 3.028954 46 H 4.242051 7.415976 6.260360 2.653086 3.060131 47 H 4.428566 8.596701 6.840278 3.880973 2.513987 48 H 3.069155 7.887765 5.750829 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814553 10.098918 7.350803 5.456066 42 H 11.091102 12.233118 13.909610 11.582261 9.502341 43 H 9.723650 11.145104 13.113323 11.540809 9.239050 44 H 6.055995 7.086912 9.032300 8.286614 6.107797 45 H 4.864965 5.513102 7.318617 6.655931 4.598918 46 H 5.798736 6.885351 8.468930 6.399691 4.061970 47 H 5.351615 6.963101 8.869834 7.555822 5.164769 48 H 6.691860 8.110827 9.929629 8.105718 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490860 6.386947 6.050406 4.763257 4.411895 47 H 4.893541 6.869834 5.982837 4.908568 4.829299 48 H 3.558076 5.131260 4.544435 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450871115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000030 0.000000762 0.000000257 2 9 0.000000373 0.000001115 0.000000653 3 9 -0.000000456 0.000000402 -0.000000069 4 8 -0.000000178 -0.000000022 -0.000000105 5 7 0.000000703 -0.000000204 0.000000290 6 7 0.000000772 -0.000000552 0.000000242 7 7 0.000001058 -0.000000588 0.000000383 8 7 -0.000000160 -0.000000081 0.000000038 9 7 -0.000000481 -0.000002147 -0.000001174 10 6 0.000000978 -0.000000847 0.000000310 11 6 0.000001037 0.000000025 0.000000577 12 6 0.000000424 0.000000086 0.000000426 13 6 0.000000174 0.000000488 0.000000196 14 6 -0.000000220 0.000000591 0.000000213 15 6 -0.000000612 0.000000840 -0.000000057 16 6 -0.000000373 0.000000552 0.000000102 17 6 -0.000000076 0.000000305 0.000000082 18 6 -0.000000096 -0.000000000 -0.000000315 19 6 -0.000000367 -0.000001825 -0.000000942 20 6 -0.000000245 -0.000000507 -0.000000292 21 6 -0.000000095 -0.000000712 -0.000000342 22 6 -0.000000151 -0.000001076 -0.000000531 23 6 -0.000000403 -0.000001336 -0.000000787 24 6 -0.000000532 -0.000001183 -0.000000863 25 6 -0.000000354 -0.000000779 -0.000000566 26 6 0.000000009 0.000000536 0.000000236 27 6 -0.000000197 0.000000363 0.000000024 28 6 -0.000000122 0.000000513 0.000000105 29 6 -0.000000092 0.000000984 0.000000347 30 6 0.000000144 0.000001147 0.000000538 31 6 0.000000109 0.000000978 0.000000553 32 1 0.000001031 -0.000001166 0.000000134 33 1 0.000000950 0.000000186 0.000000654 34 1 -0.000000176 -0.000000134 -0.000000181 35 1 -0.000000049 0.000000974 0.000000367 36 1 -0.000000018 0.000000279 0.000000093 37 1 0.000000100 -0.000000474 -0.000000138 38 1 -0.000000023 -0.000001224 -0.000000513 39 1 -0.000000654 -0.000001411 -0.000000970 40 1 -0.000000568 -0.000000651 -0.000000580 41 1 -0.000000317 0.000000074 -0.000000157 42 1 -0.000000085 0.000001107 0.000000394 43 1 0.000000259 0.000001457 0.000000746 44 1 0.000000704 0.000000465 0.000000616 45 1 0.000000569 0.000000037 0.000000327 46 1 -0.000000829 0.000000558 -0.000000276 47 1 -0.000000812 0.000001065 -0.000000053 48 1 -0.000000683 0.000001029 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 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 0.000000177 RMS 0.000000031 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= -2.77D-11 DEPred=-3.71D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00283 0.00311 0.00420 0.00551 Eigenvalues --- 0.00846 0.00992 0.01272 0.01544 0.01646 Eigenvalues --- 0.01827 0.01941 0.02068 0.02121 0.02125 Eigenvalues --- 0.02176 0.02187 0.02216 0.02220 0.02231 Eigenvalues --- 0.02237 0.02239 0.02254 0.02264 0.02281 Eigenvalues --- 0.02289 0.02301 0.02306 0.02329 0.02458 Eigenvalues --- 0.02517 0.02550 0.02812 0.03357 0.04358 Eigenvalues --- 0.04760 0.04963 0.05163 0.05428 0.05534 Eigenvalues --- 0.05608 0.05999 0.06753 0.07009 0.07169 Eigenvalues --- 0.07532 0.08480 0.08562 0.09583 0.12749 Eigenvalues --- 0.14941 0.15648 0.15806 0.15969 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16024 0.16084 0.16213 0.17267 0.17389 Eigenvalues --- 0.18733 0.19359 0.21211 0.22027 0.22124 Eigenvalues --- 0.22563 0.23029 0.23218 0.23391 0.23673 Eigenvalues --- 0.24145 0.24569 0.24805 0.24867 0.24999 Eigenvalues --- 0.25025 0.25504 0.25788 0.26098 0.26616 Eigenvalues --- 0.28252 0.29217 0.29517 0.30262 0.30953 Eigenvalues --- 0.32831 0.33125 0.33990 0.34523 0.34657 Eigenvalues --- 0.34709 0.34938 0.35005 0.35292 0.35473 Eigenvalues --- 0.35536 0.35571 0.35592 0.35604 0.35684 Eigenvalues --- 0.35929 0.36025 0.36112 0.36284 0.37053 Eigenvalues --- 0.38865 0.40487 0.40825 0.42562 0.42773 Eigenvalues --- 0.43479 0.44732 0.45940 0.46110 0.46929 Eigenvalues --- 0.47038 0.47124 0.47386 0.47822 0.48126 Eigenvalues --- 0.48548 0.48911 0.49609 0.51526 0.52060 Eigenvalues --- 0.52663 0.53329 0.54093 0.55890 0.60088 Eigenvalues --- 0.65288 0.67142 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.67934297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32725042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00001 0.00001 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27260 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83468 D7 -2.93359 0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 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0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000018 0.000004 NO Predicted change in Energy=-5.907566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926466 6.673991 2 9 0 -1.988325 10.819609 2.821627 3 9 0 2.368699 9.374729 -0.053919 4 8 0 1.084361 8.418118 4.470999 5 7 0 1.125689 11.198092 5.088917 6 7 0 2.144342 10.918957 5.933741 7 7 0 2.700489 12.625127 4.565932 8 7 0 -0.492536 7.381473 6.490037 9 7 0 3.769640 4.254571 11.989584 10 6 0 3.060425 11.797968 5.581531 11 6 0 1.478402 12.214608 4.284373 12 6 0 -0.101727 10.427985 5.116295 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351358 8.339593 4.374187 15 6 0 -1.369559 7.118389 3.444119 16 6 0 -1.478635 7.879729 5.803598 17 6 0 -2.193953 7.228467 8.034312 18 6 0 -0.874664 7.012505 7.765520 19 6 0 2.985513 4.722266 11.278221 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114463 6.371087 10.060132 22 6 0 0.818283 5.809775 10.914036 23 6 0 2.013884 5.301511 10.396974 24 6 0 2.264298 5.361363 9.023445 25 6 0 1.322282 5.921854 8.177758 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179541 9.294252 1.966894 28 6 0 1.284300 9.733451 0.659017 29 6 0 0.321851 10.524089 0.058196 30 6 0 -0.789950 10.885363 0.808465 31 6 0 -0.892051 10.445694 2.114858 32 1 0 4.019540 11.849481 6.077680 33 1 0 0.822115 12.620299 3.528127 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207659 8.975380 4.141055 36 1 0 -2.744228 7.002627 8.934912 37 1 0 -1.027498 6.781875 10.475328 38 1 0 0.628985 5.770648 11.980292 39 1 0 3.191460 4.967044 8.624156 40 1 0 1.510916 5.962841 7.112280 41 1 0 1.954263 8.676513 2.399714 42 1 0 0.442377 10.846407 -0.968792 43 1 0 -1.578163 11.502470 0.394365 44 1 0 -0.929910 11.080876 4.842119 45 1 0 -0.239446 10.104762 6.147351 46 1 0 -0.487758 6.499153 3.616990 47 1 0 -2.260832 6.514978 3.627512 48 1 0 -1.377739 7.428455 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482504 3.870521 5.596292 2.848119 0.000000 6 N 5.978574 5.174366 6.187652 3.085023 1.352516 7 N 7.666079 5.318597 5.658462 4.507749 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375886 9 N 9.341927 12.661173 13.161482 9.004164 10.140126 10 C 7.255819 5.836449 6.173238 4.069582 2.084640 11 C 6.630209 4.012960 5.261019 3.821444 1.343503 12 C 4.118018 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697671 3.803866 5.594811 2.960659 5.057232 16 C 1.734486 4.218392 7.165718 2.938475 4.278412 17 C 1.718345 6.333298 9.531197 4.985962 5.954268 18 C 2.539999 6.338482 8.788807 4.082572 5.355815 19 C 8.187284 11.551218 12.265532 7.975712 9.148921 20 C 3.984752 7.620255 9.489284 4.755734 6.054828 21 C 4.699586 8.700383 10.838911 6.071732 7.039243 22 C 6.072198 9.922830 11.636525 6.956075 7.941062 23 C 6.758094 10.190828 11.222217 6.759766 7.983360 24 C 6.291535 9.291921 9.925550 5.608990 7.130523 25 C 4.977336 7.977234 8.987649 4.475266 6.117048 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948673 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671839 32 H 8.044495 6.910641 6.815143 4.792802 3.126712 33 H 6.809616 3.411774 5.075106 4.314638 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453566 7.246585 10.609805 6.048821 6.882577 37 H 4.423287 8.706642 11.363190 6.571850 7.290584 38 H 6.768761 10.780699 12.682202 7.975334 8.786064 39 H 7.115191 9.734065 9.767989 5.796421 7.455957 40 H 4.919352 7.364956 7.983181 3.631350 5.625856 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506214 5.763784 5.426074 44 H 4.183481 2.295842 6.145156 3.359359 2.073677 45 H 3.538793 3.824921 6.766913 2.721651 2.044321 46 H 4.193418 4.642267 5.468441 2.623608 5.181680 47 H 3.433357 4.387888 6.569906 3.940016 5.961190 48 H 4.592864 3.471640 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447065 6.433778 0.000000 9 N 9.150348 11.239213 7.628150 0.000000 10 C 1.317543 1.358377 5.740588 9.923153 0.000000 11 C 2.200591 1.319582 5.666458 11.312923 2.087823 12 C 2.440103 3.603158 3.364690 10.017017 3.477428 13 C 3.301025 4.419556 2.966892 9.999313 4.297000 14 C 4.615761 5.900850 2.476366 10.045212 5.734271 15 C 5.743695 6.938870 3.180566 10.374863 6.789090 16 C 4.730731 6.443268 1.300711 8.885526 6.000416 17 C 6.070662 8.069026 2.302828 7.749366 7.382749 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226179 10.372622 6.488059 1.157424 9.084242 20 C 5.639483 7.872992 2.467409 5.383526 6.861170 21 C 6.543121 8.787674 3.729530 4.825835 7.719380 22 C 7.257101 9.502113 4.874448 3.505135 8.325940 23 C 7.175875 9.386578 5.086506 2.591364 8.153999 24 C 6.359836 8.533578 4.254308 3.505570 7.342376 25 C 5.539173 7.738128 2.876188 4.826946 6.655093 26 C 4.021792 4.375264 4.426475 11.336557 4.656874 27 C 4.393903 4.490324 5.187812 11.513527 4.782459 28 C 5.474286 5.062743 6.533739 12.828748 5.625655 29 C 6.164367 5.512890 7.204710 13.912300 6.295219 30 C 5.905899 5.415579 6.681763 13.775873 6.200032 31 C 4.901788 4.864569 5.356421 12.552751 5.428493 32 H 2.098323 2.151024 6.363330 9.627861 1.081073 33 H 3.229524 2.146008 6.160075 12.258448 3.146860 34 H 3.252148 5.042290 1.918614 8.150426 4.395674 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945703 8.963562 3.345303 7.701513 8.242237 37 H 6.913902 9.108372 4.065494 5.629633 8.113049 38 H 8.084688 10.307656 5.830563 3.487448 9.120562 39 H 6.615139 8.680811 4.894462 3.488268 7.479055 40 H 5.133544 7.230839 2.532493 5.639868 6.228393 41 H 4.189753 4.565184 4.939099 10.715165 4.592498 42 H 7.109635 6.236672 8.277317 14.914506 7.118031 43 H 6.699419 6.080229 7.437635 14.682647 6.964948 44 H 3.266325 3.954843 4.073390 10.943968 4.121131 45 H 2.528041 4.182863 2.756409 9.188535 3.751833 46 H 5.641804 6.970866 3.005481 9.657324 6.672816 47 H 6.642235 7.926491 3.474439 10.554632 7.748803 48 H 6.090223 6.952532 4.187046 11.338844 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239464 4.809278 4.825167 3.916770 4.664935 18 C 6.687090 4.391050 4.274782 3.672810 4.350935 19 C 10.359560 8.947380 8.921852 8.919596 9.277996 20 C 7.392658 5.362207 5.284582 4.937097 5.489384 21 C 8.369191 6.395319 6.521588 6.142874 6.775349 22 C 9.241757 7.469142 7.585666 7.340091 7.892958 23 C 9.243460 7.657814 7.619679 7.538486 7.942980 24 C 8.369194 6.821624 6.595834 6.599881 6.886286 25 C 7.401458 5.630771 5.344812 5.240321 5.575396 26 C 3.313426 2.515640 1.525462 2.537343 2.997909 27 C 3.740121 3.584094 2.536407 3.621033 3.662579 28 C 4.397388 4.719193 3.806082 4.763614 4.651699 29 C 4.696385 5.076713 4.348454 5.118537 5.091574 30 C 4.358239 4.386370 3.844265 4.417069 4.633865 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221891 6.638354 7.639454 33 H 1.080373 2.860420 3.598932 4.874858 5.922964 34 H 4.404460 2.664630 1.930538 2.481073 3.076179 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162283 5.770418 5.884708 4.952553 5.661442 37 H 8.609416 6.547549 6.810290 6.305180 7.047563 38 H 10.073396 8.327016 8.544625 8.268862 8.869997 39 H 8.619482 7.278190 6.937799 7.076264 7.229382 40 H 6.861684 5.149960 4.633839 4.619384 4.804980 41 H 4.036893 3.830739 2.733548 3.865124 3.816585 42 H 5.526397 6.123677 5.431264 6.168389 6.054338 43 H 4.998189 5.062707 4.689753 5.088636 5.344593 44 H 2.719632 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287688 6.766973 27 C 4.877200 7.243031 6.561264 10.529264 7.377177 28 C 6.126729 8.530426 7.909933 11.864805 8.754479 29 C 6.576020 8.989373 8.553695 12.909113 9.548789 30 C 5.870220 8.219305 7.962839 12.722173 9.092856 31 C 4.531562 6.861882 6.611888 11.478691 7.764397 32 H 6.787045 7.986845 7.085081 8.883245 7.166545 33 H 5.739706 7.646844 7.230623 11.274891 8.085938 34 H 2.439524 4.188741 3.174144 7.094004 3.779775 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775824 8.659597 13.610901 9.864586 44 H 3.387164 5.160325 5.010086 9.858289 6.122574 45 H 2.569928 3.956488 3.547397 8.105396 4.479177 46 H 2.769311 4.791215 4.198039 8.597407 5.102101 47 H 2.685093 4.464686 4.392277 9.448349 5.588345 48 H 3.436944 5.698711 5.407162 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070345 9.025227 7.924654 6.718119 27 C 8.701715 9.608509 9.365061 8.151026 7.068825 28 C 10.081815 10.989896 10.723907 9.488899 8.429779 29 C 10.838658 11.845693 11.705923 10.526278 9.386624 30 C 10.316410 11.422371 11.444667 10.359966 9.132602 31 C 8.962948 10.091705 10.173521 9.140106 7.882078 32 H 7.934905 8.373556 8.096597 7.338534 6.842682 33 H 9.088285 10.046636 10.107721 9.217948 8.169358 34 H 5.104235 5.995062 5.838664 4.726279 3.538430 35 H 6.797005 8.065398 8.393763 7.543026 6.170857 36 H 2.929270 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680459 7.413512 6.432211 42 H 11.915357 12.911645 12.743475 11.543393 10.425202 43 H 11.040859 12.198901 12.304750 11.266709 10.006851 44 H 7.076349 8.228538 8.539519 7.771697 6.543268 45 H 5.409788 6.502844 6.797648 6.086089 4.904923 46 H 6.455218 7.444990 7.325350 6.172369 4.940661 47 H 6.782787 7.941768 8.097611 7.136086 5.821962 48 H 7.837324 8.942436 8.944950 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611893 6.428143 7.187749 7.198981 33 H 3.166881 3.691584 4.096255 4.084701 3.606289 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308991 8.318701 9.600879 10.029836 9.215964 37 H 8.331245 9.142019 10.507910 11.150854 10.504441 38 H 10.045612 10.629537 12.012681 12.838454 12.368646 39 H 8.148559 8.190952 9.476251 10.606181 10.581264 40 H 5.904610 6.138657 7.477530 8.484041 8.322457 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319628 3.649011 4.727629 5.433285 5.217085 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671909 3.194785 3.927236 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026277 4.983555 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861196 8.797973 8.573819 5.229431 5.211595 37 H 9.129040 8.395983 9.261310 5.631980 6.806413 38 H 11.022540 9.126276 10.880906 7.017249 8.931433 39 H 9.437246 7.384999 9.495031 5.012503 8.081796 40 H 7.130529 6.481985 7.592255 2.756311 5.633059 41 H 3.363428 5.278307 4.255411 3.182953 4.521414 42 H 3.383810 7.965865 4.849039 6.933383 6.052601 43 H 2.132515 7.984657 4.102602 6.554029 4.562909 44 H 2.800507 5.158916 2.676937 3.644982 2.560712 45 H 4.099161 4.603027 3.783540 2.559562 3.028958 46 H 4.242056 7.415979 6.260359 2.653078 3.060131 47 H 4.428567 8.596703 6.840277 3.880968 2.513987 48 H 3.069159 7.887766 5.750827 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814538 10.098906 7.350816 5.456083 42 H 11.091098 12.233104 13.909599 11.582272 9.502353 43 H 9.723643 11.145091 13.113313 11.540821 9.239062 44 H 6.055974 7.086887 9.032286 8.286641 6.107826 45 H 4.864943 5.513074 7.318601 6.655961 4.598952 46 H 5.798745 6.885351 8.468924 6.399665 4.061943 47 H 5.351632 6.963112 8.869836 7.555794 5.164740 48 H 6.691869 8.110828 9.929625 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386953 6.050411 4.763258 4.411893 47 H 4.893541 6.869835 5.982838 4.908569 4.829299 48 H 3.558074 5.131263 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452200964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000003 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000018 0.000000673 0.000000275 2 9 0.000000351 0.000001159 0.000000688 3 9 -0.000000412 0.000000372 -0.000000095 4 8 -0.000000152 -0.000000019 -0.000000108 5 7 0.000000785 -0.000000071 0.000000511 6 7 0.000000676 -0.000000628 0.000000035 7 7 0.000001080 -0.000000365 0.000000521 8 7 -0.000000179 0.000000206 -0.000000214 9 7 -0.000000371 -0.000002199 -0.000001070 10 6 0.000001016 -0.000000911 0.000000282 11 6 0.000000838 -0.000000375 0.000000444 12 6 0.000000605 0.000000296 0.000000378 13 6 -0.000000042 0.000000267 0.000000119 14 6 -0.000000176 0.000000700 0.000000152 15 6 -0.000000647 0.000000872 -0.000000035 16 6 -0.000000084 0.000000524 0.000000101 17 6 -0.000000157 0.000000251 0.000000082 18 6 -0.000000189 -0.000000084 -0.000000050 19 6 -0.000000743 -0.000001608 -0.000001294 20 6 -0.000000224 -0.000000523 -0.000000344 21 6 -0.000000078 -0.000000691 -0.000000256 22 6 0.000000003 -0.000001233 -0.000000617 23 6 -0.000000207 -0.000001435 -0.000000678 24 6 -0.000000470 -0.000001165 -0.000000534 25 6 -0.000000423 -0.000000775 -0.000000585 26 6 0.000000031 0.000000552 0.000000221 27 6 -0.000000235 0.000000377 0.000000068 28 6 -0.000000227 0.000000584 0.000000088 29 6 -0.000000035 0.000000939 0.000000358 30 6 0.000000117 0.000001167 0.000000551 31 6 0.000000198 0.000000923 0.000000501 32 1 0.000001077 -0.000001192 0.000000151 33 1 0.000000966 0.000000233 0.000000680 34 1 -0.000000164 -0.000000162 -0.000000136 35 1 -0.000000006 0.000000951 0.000000392 36 1 -0.000000040 0.000000248 0.000000094 37 1 0.000000040 -0.000000538 -0.000000162 38 1 -0.000000071 -0.000001281 -0.000000555 39 1 -0.000000668 -0.000001312 -0.000000971 40 1 -0.000000527 -0.000000570 -0.000000628 41 1 -0.000000327 0.000000060 -0.000000172 42 1 -0.000000086 0.000001105 0.000000391 43 1 0.000000272 0.000001464 0.000000753 44 1 0.000000650 0.000000486 0.000000604 45 1 0.000000542 0.000000031 0.000000345 46 1 -0.000000806 0.000000569 -0.000000258 47 1 -0.000000801 0.000001084 -0.000000041 48 1 -0.000000682 0.000001044 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 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 0.000000516 RMS 0.000000098 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= -9.09D-12 DEPred=-5.91D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00293 0.00308 0.00420 0.00786 Eigenvalues --- 0.00847 0.01018 0.01284 0.01625 0.01652 Eigenvalues --- 0.01831 0.01936 0.02050 0.02121 0.02126 Eigenvalues --- 0.02177 0.02189 0.02217 0.02220 0.02230 Eigenvalues --- 0.02236 0.02239 0.02257 0.02264 0.02283 Eigenvalues --- 0.02296 0.02304 0.02317 0.02347 0.02460 Eigenvalues --- 0.02513 0.02548 0.02811 0.03321 0.04357 Eigenvalues --- 0.04767 0.05021 0.05168 0.05427 0.05536 Eigenvalues --- 0.05610 0.05994 0.06749 0.07015 0.07415 Eigenvalues --- 0.07869 0.08297 0.08565 0.09610 0.12754 Eigenvalues --- 0.15102 0.15563 0.15817 0.15968 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16096 0.16226 0.17351 0.17437 Eigenvalues --- 0.18624 0.19358 0.21384 0.22005 0.22028 Eigenvalues --- 0.22773 0.23040 0.23175 0.23411 0.23682 Eigenvalues --- 0.24145 0.24560 0.24818 0.24898 0.24999 Eigenvalues --- 0.25050 0.25481 0.25803 0.26156 0.26292 Eigenvalues --- 0.28334 0.29265 0.29528 0.30286 0.30970 Eigenvalues --- 0.32731 0.32946 0.34010 0.34552 0.34675 Eigenvalues --- 0.34708 0.34883 0.34964 0.35151 0.35484 Eigenvalues --- 0.35532 0.35571 0.35589 0.35605 0.35688 Eigenvalues --- 0.35929 0.35965 0.36097 0.36308 0.37061 Eigenvalues --- 0.38770 0.40386 0.40836 0.42552 0.42777 Eigenvalues --- 0.43461 0.44789 0.45730 0.46113 0.46870 Eigenvalues --- 0.46975 0.47134 0.47391 0.47933 0.48123 Eigenvalues --- 0.48565 0.48684 0.49592 0.51563 0.52048 Eigenvalues --- 0.52645 0.53359 0.54084 0.55857 0.60123 Eigenvalues --- 0.65386 0.67150 1.31053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.23271746D-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= 1.98473113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.253609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978219 7.926378 6.673956 2 9 0 -1.988309 10.819644 2.821659 3 9 0 2.368660 9.374716 -0.053947 4 8 0 1.084351 8.418087 4.470978 5 7 0 1.125723 11.198056 5.088924 6 7 0 2.144381 10.918890 5.933732 7 7 0 2.700542 12.625070 4.565941 8 7 0 -0.492538 7.381484 6.490038 9 7 0 3.769664 4.254686 11.989627 10 6 0 3.060475 11.797891 5.581524 11 6 0 1.478445 12.214575 4.284389 12 6 0 -0.101705 10.427966 5.116301 13 6 0 -0.055007 9.191325 4.180181 14 6 0 -1.351369 8.339601 4.374184 15 6 0 -1.369602 7.118413 3.444097 16 6 0 -1.478642 7.879712 5.803589 17 6 0 -2.193977 7.228385 8.034279 18 6 0 -0.874674 7.012480 7.765508 19 6 0 2.985530 4.722356 11.278255 20 6 0 0.120903 6.429463 8.682174 21 6 0 -0.114500 6.371044 10.060124 22 6 0 0.818253 5.809760 10.914038 23 6 0 2.013895 5.301571 10.396996 24 6 0 2.264341 5.361470 9.023476 25 6 0 1.322318 5.921932 8.177777 26 6 0 0.070367 9.649149 2.730453 27 6 0 1.179521 9.294241 1.966877 28 6 0 1.284274 9.733450 0.659004 29 6 0 0.321833 10.524111 0.058200 30 6 0 -0.789954 10.885397 0.808484 31 6 0 -0.892049 10.445717 2.114874 32 1 0 4.019596 11.849381 6.077663 33 1 0 0.822156 12.620289 3.528157 34 1 0 0.911352 7.972145 5.323300 35 1 0 -2.207661 8.975406 4.141072 36 1 0 -2.744258 7.002513 8.934867 37 1 0 -1.027566 6.781773 10.475306 38 1 0 0.628929 5.770596 11.980289 39 1 0 3.191534 4.967209 8.624201 40 1 0 1.510978 5.962954 7.112305 41 1 0 1.954237 8.676484 2.399683 42 1 0 0.442354 10.846437 -0.968786 43 1 0 -1.578160 11.502522 0.394399 44 1 0 -0.929878 11.080872 4.842133 45 1 0 -0.239424 10.104736 6.147355 46 1 0 -0.487810 6.499158 3.616948 47 1 0 -2.260884 6.515014 3.627491 48 1 0 -1.377789 7.428495 2.397886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918446 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647512 4.234262 4.799951 0.000000 5 N 5.482567 3.870514 5.596301 2.848122 0.000000 6 N 5.978637 5.174358 6.187655 3.085018 1.352516 7 N 7.666144 5.318590 5.658472 4.507749 2.188592 8 N 2.551342 5.245501 7.415063 2.763644 4.375855 9 N 9.341927 12.661144 13.161504 9.004160 10.140045 10 C 7.255884 5.836441 6.173242 4.069577 2.084640 11 C 6.630273 4.012953 5.261031 3.821446 1.343503 12 C 4.118078 2.996343 5.826105 2.421319 1.449264 13 C 4.045266 2.869610 4.882174 1.407337 2.499381 14 C 2.847164 2.994435 5.875238 2.438905 3.849364 15 C 3.697627 3.803859 5.594803 2.960663 5.057232 16 C 1.734488 4.218396 7.165716 2.938475 4.278419 17 C 1.718345 6.333313 9.531201 4.985974 5.954310 18 C 2.539999 6.338480 8.788814 4.082577 5.355813 19 C 8.187285 11.551192 12.265553 7.975709 9.148847 20 C 3.984752 7.620243 9.489296 4.755736 6.054799 21 C 4.699583 8.700378 10.838937 6.071753 7.039249 22 C 6.072197 9.922819 11.636553 6.956091 7.941047 23 C 6.758095 10.190805 11.222236 6.759765 7.983296 24 C 6.291537 9.291891 9.925554 5.608968 7.130420 25 C 4.977339 7.977208 8.987649 4.475241 6.116956 26 C 5.273807 2.369921 3.620821 2.360743 3.012520 27 C 6.427631 3.618377 2.346115 2.654661 3.657127 28 C 7.590389 4.070220 1.346433 4.037486 4.668447 29 C 7.836248 3.613973 2.350146 4.948674 5.138932 30 C 6.924454 2.343768 3.605938 4.797343 4.699972 31 C 5.611096 1.356890 4.059933 3.683567 3.671838 32 H 8.044559 6.910633 6.815145 4.792795 3.126712 33 H 6.809677 3.411770 5.075124 4.314645 2.133282 34 H 4.117661 4.772263 5.745061 0.977366 3.241510 35 H 2.847757 2.278197 6.220960 3.355114 4.117043 36 H 2.453565 7.246604 10.609809 6.048835 6.882631 37 H 4.423282 8.706649 11.363224 6.571885 7.290632 38 H 6.768757 10.780692 12.682238 7.975360 8.786070 39 H 7.115194 9.734027 9.767983 5.796382 7.455817 40 H 4.919357 7.364924 7.983164 3.631294 5.625726 41 H 6.569718 4.507202 2.584487 2.261357 3.778463 42 H 8.867840 4.502923 2.591052 5.991668 6.106266 43 H 7.360830 2.554630 4.506214 5.763784 5.426072 44 H 4.183553 2.295830 6.145154 3.359360 2.073676 45 H 3.538863 3.824911 6.766917 2.721655 2.044321 46 H 4.193375 4.642261 5.468430 2.623613 5.181684 47 H 3.433288 4.387881 6.569898 3.940019 5.961189 48 H 4.592825 3.471629 4.882124 3.367363 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447028 6.433747 0.000000 9 N 9.150247 11.239105 7.628152 0.000000 10 C 1.317543 1.358377 5.740553 9.923038 0.000000 11 C 2.200591 1.319583 5.666430 11.312834 2.087823 12 C 2.440103 3.603158 3.364663 10.016960 3.477428 13 C 3.301020 4.419555 2.966883 9.999298 4.296996 14 C 4.615755 5.900847 2.476371 10.045221 5.734266 15 C 5.743692 6.938868 3.180598 10.374925 6.789087 16 C 4.730734 6.443274 1.300710 8.885528 6.000419 17 C 6.070706 8.069070 2.302828 7.749366 7.382794 18 C 5.265941 7.383804 1.381671 6.857002 6.569272 19 C 8.226086 10.372525 6.488062 1.157424 9.084138 20 C 5.639446 7.872958 2.467410 5.383527 6.861132 21 C 6.543131 8.787682 3.729533 4.825834 7.719390 22 C 7.257085 9.502095 4.874451 3.505135 8.325922 23 C 7.175795 9.386498 5.086508 2.591364 8.153912 24 C 6.359704 8.533451 4.254309 3.505570 7.342232 25 C 5.539054 7.738019 2.876188 4.826946 6.654969 26 C 4.021788 4.375265 4.426471 11.336549 4.656871 27 C 4.393902 4.490329 5.187813 11.513534 4.782460 28 C 5.474286 5.062750 6.533740 12.828758 5.625656 29 C 6.164366 5.512895 7.204710 13.912303 6.295219 30 C 5.905896 5.415579 6.681760 13.775863 6.200029 31 C 4.901783 4.864568 5.356416 12.552736 5.428488 32 H 2.098323 2.151024 6.363294 9.627730 1.081073 33 H 3.229524 2.146008 6.160051 12.258368 3.146860 34 H 3.252122 5.042272 1.918610 8.150421 4.395650 35 H 5.092253 6.131152 3.316606 10.936793 6.147730 36 H 6.945763 8.963622 3.345303 7.701512 8.242299 37 H 6.913963 9.108430 4.065497 5.629632 8.113114 38 H 8.084700 10.307665 5.830566 3.487447 9.120575 39 H 6.614958 8.680633 4.894463 3.488268 7.478855 40 H 5.133375 7.230687 2.532493 5.639868 6.228220 41 H 4.189755 4.565192 4.939103 10.715181 4.592500 42 H 7.109635 6.236678 8.277317 14.914512 7.118033 43 H 6.699415 6.080228 7.437631 14.682632 6.964944 44 H 3.266327 3.954842 4.073368 10.943910 4.121132 45 H 2.528045 4.182864 2.756374 9.188472 3.751836 46 H 5.641805 6.970867 3.005523 9.657406 6.672815 47 H 6.642231 7.926488 3.474478 10.554711 7.748800 48 H 6.090217 6.952527 4.187074 11.338908 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799097 2.544340 1.563210 0.000000 15 C 5.898164 3.918798 2.562605 1.535154 0.000000 16 C 5.462908 2.976898 2.526365 1.506948 2.481666 17 C 7.239506 4.809315 4.825184 3.916770 4.664918 18 C 6.687088 4.391050 4.274785 3.672814 4.350951 19 C 10.359480 8.947328 8.921839 8.919605 9.278055 20 C 7.392628 5.362185 5.284578 4.937103 5.489418 21 C 8.369196 6.395324 6.521599 6.142880 6.775371 22 C 9.241740 7.469130 7.585671 7.340099 7.892991 23 C 9.243392 7.657769 7.619668 7.538494 7.943033 24 C 8.369088 6.821552 6.595807 6.599889 6.886354 25 C 7.401365 5.630704 5.344786 5.240329 5.575458 26 C 3.313429 2.515639 1.525462 2.537341 2.997903 27 C 3.740130 3.584096 2.536407 3.621031 3.662572 28 C 4.397397 4.719194 3.806082 4.763611 4.651690 29 C 4.696392 5.076713 4.348454 5.118536 5.091565 30 C 4.358241 4.386367 3.844264 4.417067 4.633856 31 C 3.668092 3.103792 2.557270 3.122688 3.614670 32 H 3.131557 4.464276 5.221886 6.638347 7.639450 33 H 1.080373 2.860419 3.598936 4.874860 5.922965 34 H 4.404446 2.664618 1.930536 2.481078 3.076202 35 H 4.909189 2.737893 2.163810 1.091708 2.153263 36 H 8.162337 5.770465 5.884727 4.952552 5.661419 37 H 8.609464 6.547585 6.810317 6.305185 7.047568 38 H 10.073401 8.327019 8.544638 8.268869 8.870023 39 H 8.619336 7.278094 6.937759 7.076273 7.229462 40 H 6.861555 5.149866 4.633794 4.619392 4.805058 41 H 4.036903 3.830745 2.733550 3.865123 3.816581 42 H 5.526404 6.123676 5.431264 6.168387 6.054328 43 H 4.998188 5.062702 4.689752 5.088634 5.344583 44 H 2.719628 1.089644 2.184941 2.812685 4.224802 45 H 3.297443 1.089273 2.176718 2.737929 4.183663 46 H 6.080924 4.222875 2.784298 2.169417 1.091289 47 H 6.848291 4.710606 3.511980 2.171149 1.091836 48 H 5.884176 4.244408 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320129 5.196271 4.265650 1.433939 2.792163 24 C 5.542486 4.933608 3.763208 2.452062 2.418972 25 C 4.161136 3.753897 2.487174 3.717287 1.398357 26 C 3.869690 6.254432 5.761676 10.287682 6.766973 27 C 4.877200 7.243039 6.561270 10.529271 7.377183 28 C 6.126729 8.530432 7.909939 11.864815 8.754486 29 C 6.576020 8.989380 8.553699 12.909116 9.548792 30 C 5.870222 8.219314 7.962841 12.722164 9.092854 31 C 4.531565 6.861894 6.611889 11.478677 7.764392 32 H 6.787047 7.986891 7.085076 8.883127 7.166505 33 H 5.739715 7.646883 7.230622 11.274819 8.085912 34 H 2.439528 4.188754 3.174150 7.094000 3.779777 35 H 2.120372 4.267239 4.332029 9.797809 5.703126 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820154 2.742004 2.723895 4.581579 2.158339 38 H 6.858706 5.066057 4.644079 2.673056 3.401434 39 H 6.184584 5.870661 4.631904 2.673274 3.401518 40 H 3.784777 4.022194 2.686916 4.590047 2.148123 41 H 4.899600 7.145162 6.289970 9.773830 6.919531 42 H 7.639159 10.054637 9.629210 13.927029 10.618570 43 H 6.511067 8.775833 8.659597 13.610888 9.864581 44 H 3.387176 5.160368 5.010088 9.858236 6.122553 45 H 2.569935 3.956533 3.547395 8.105337 4.479149 46 H 2.769310 4.791200 4.198061 8.597485 5.102147 47 H 2.685089 4.464657 4.392293 9.448422 5.588385 48 H 3.436943 5.698696 5.407177 10.257811 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784378 2.422057 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070354 9.025222 7.924636 6.718101 27 C 8.701736 9.608528 9.365068 8.151019 7.068814 28 C 10.081835 10.989916 10.723917 9.488895 8.429773 29 C 10.838673 11.845706 11.705926 10.526270 9.386616 30 C 10.316417 11.422375 11.444660 10.359951 9.132588 31 C 8.962953 10.091706 10.173509 9.140085 7.882059 32 H 7.934917 8.373538 8.096499 7.338373 6.842547 33 H 9.088288 10.046619 10.107662 9.217857 8.169279 34 H 5.104253 5.995076 5.838661 4.726257 3.538405 35 H 6.797000 8.065392 8.393759 7.543024 6.170855 36 H 2.929264 4.246324 5.260328 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868039 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868137 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140540 1.082824 41 H 8.262995 9.055541 8.680474 7.413509 6.432205 42 H 11.915372 12.911659 12.743481 11.543388 10.425196 43 H 11.040861 12.198900 12.304740 11.266691 10.006835 44 H 7.076351 8.228525 8.539474 7.771629 6.543208 45 H 5.409790 6.502828 6.797595 6.086008 4.904845 46 H 6.455253 7.445039 7.325421 6.172456 4.940741 47 H 6.782806 7.941804 8.097678 7.136175 5.822044 48 H 7.837346 8.942469 8.945004 7.838121 6.554956 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625056 5.611891 6.428143 7.187748 7.198978 33 H 3.166890 3.691598 4.096270 4.084714 3.606296 34 H 3.200384 3.617378 4.999692 5.880590 5.636048 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.309005 8.318710 9.600885 10.029845 9.215975 37 H 8.331269 9.142050 10.507939 11.150877 10.504457 38 H 10.045627 10.629564 12.012709 12.838474 12.368655 39 H 8.148529 8.190932 9.476237 10.606164 10.581240 40 H 5.904577 6.138629 7.477508 8.484021 8.322433 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988573 4.921035 4.976221 4.040806 45 H 3.461033 4.488507 5.708021 6.129330 5.423657 46 H 3.319621 3.649002 4.727617 5.433273 5.217074 47 H 4.007769 4.724207 5.633684 5.956771 5.404691 48 H 2.671902 3.194779 3.927227 4.236235 3.849925 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026251 4.983546 0.000000 35 H 2.828096 7.126630 4.779187 3.483166 0.000000 36 H 7.861210 8.798038 8.573869 5.229445 5.211594 37 H 9.129056 8.396056 9.261350 5.632012 6.806406 38 H 11.022546 9.126294 10.880908 7.017270 8.931426 39 H 9.437216 7.384771 9.494906 5.012467 8.081795 40 H 7.130499 6.481796 7.592147 2.756255 5.633061 41 H 3.363428 5.278307 4.255427 3.182961 4.521415 42 H 3.383810 7.965865 4.849052 6.933388 6.052602 43 H 2.132515 7.984653 4.102605 6.554029 4.562910 44 H 2.800499 5.158917 2.676931 3.644974 2.560704 45 H 4.099156 4.603031 3.783537 2.559550 3.028946 46 H 4.242047 7.415978 6.260363 2.653109 3.060131 47 H 4.428560 8.596700 6.840277 3.880990 2.513986 48 H 3.069148 7.887760 5.750826 3.754167 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708567 2.455897 0.000000 39 H 6.282723 4.951772 4.298337 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221111 8.814577 10.098942 7.350800 5.456055 42 H 11.091105 12.233127 13.909620 11.582259 9.502337 43 H 9.723655 11.145103 13.113316 11.540795 9.239040 44 H 6.056027 7.086919 9.032285 8.286552 6.107745 45 H 4.864998 5.513113 7.318601 6.655857 4.598848 46 H 5.798723 6.885367 8.468965 6.399768 4.062043 47 H 5.351593 6.963103 8.869860 7.555904 5.164847 48 H 6.691847 8.110833 9.929652 8.105778 5.720011 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975347 4.514466 0.000000 45 H 4.571334 7.187100 6.069804 1.770076 0.000000 46 H 3.490857 6.386940 6.050400 4.763256 4.411899 47 H 4.893538 6.869824 5.982828 4.908563 4.829298 48 H 3.558072 5.131251 4.544426 4.417559 4.745172 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724524 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 3121.4456517224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000041 -0.000028 0.000027 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000035 0.000000735 0.000000254 2 9 0.000000052 0.000001213 0.000000567 3 9 -0.000000748 0.000000489 0.000000122 4 8 -0.000000362 0.000000317 -0.000000377 5 7 0.000000781 -0.000000945 0.000000334 6 7 0.000000534 -0.000000282 0.000000219 7 7 0.000000863 -0.000000605 0.000000485 8 7 0.000000177 -0.000000455 -0.000000080 9 7 -0.000000449 -0.000002205 -0.000001120 10 6 0.000001191 -0.000000806 0.000000204 11 6 0.000001169 0.000000383 0.000000488 12 6 0.000000638 0.000000787 0.000000563 13 6 0.000000399 -0.000000033 0.000000614 14 6 -0.000000420 0.000000381 0.000000019 15 6 -0.000000711 0.000000616 -0.000000216 16 6 -0.000000808 0.000001243 0.000000324 17 6 -0.000000020 0.000000414 0.000000148 18 6 -0.000000117 0.000000096 -0.000000392 19 6 -0.000000359 -0.000001765 -0.000001009 20 6 -0.000000321 -0.000000524 -0.000000354 21 6 -0.000000091 -0.000000657 -0.000000153 22 6 -0.000000527 -0.000000919 -0.000000420 23 6 -0.000000209 -0.000001446 -0.000000777 24 6 -0.000000495 -0.000001185 -0.000001103 25 6 -0.000000257 -0.000000869 -0.000000625 26 6 0.000000317 0.000000509 0.000000184 27 6 -0.000000450 0.000000404 0.000000210 28 6 0.000000336 0.000000455 -0.000000318 29 6 -0.000000238 0.000000954 0.000000576 30 6 0.000000019 0.000001195 0.000000529 31 6 0.000000385 0.000000992 0.000000273 32 1 0.000001020 -0.000001240 0.000000153 33 1 0.000000969 0.000000116 0.000000658 34 1 -0.000000159 -0.000000117 -0.000000150 35 1 -0.000000017 0.000000765 0.000000502 36 1 -0.000000066 0.000000212 0.000000036 37 1 0.000000132 -0.000000503 -0.000000126 38 1 -0.000000054 -0.000001230 -0.000000491 39 1 -0.000000601 -0.000001422 -0.000001004 40 1 -0.000000532 -0.000000657 -0.000000560 41 1 -0.000000283 0.000000031 -0.000000041 42 1 -0.000000037 0.000001099 0.000000368 43 1 0.000000263 0.000001461 0.000000752 44 1 0.000000749 0.000000314 0.000000792 45 1 0.000000504 0.000000023 0.000000278 46 1 -0.000000795 0.000000575 -0.000000275 47 1 -0.000000723 0.000001109 -0.000000072 48 1 -0.000000683 0.000000981 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000132 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= 7.32D-11 DEPred=-6.25D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00235 0.00281 0.00306 0.00424 0.00576 Eigenvalues --- 0.00845 0.01008 0.01295 0.01565 0.01648 Eigenvalues --- 0.01828 0.01938 0.02057 0.02120 0.02126 Eigenvalues --- 0.02176 0.02187 0.02216 0.02220 0.02233 Eigenvalues --- 0.02237 0.02239 0.02260 0.02264 0.02283 Eigenvalues --- 0.02292 0.02302 0.02303 0.02335 0.02446 Eigenvalues --- 0.02516 0.02520 0.02810 0.03359 0.04360 Eigenvalues --- 0.04757 0.04960 0.05161 0.05441 0.05533 Eigenvalues --- 0.05610 0.05998 0.06752 0.06981 0.07179 Eigenvalues --- 0.07545 0.08393 0.08553 0.09582 0.12736 Eigenvalues --- 0.15078 0.15608 0.15832 0.15969 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16022 0.16095 0.16241 0.17374 0.17414 Eigenvalues --- 0.18739 0.19411 0.21009 0.22025 0.22141 Eigenvalues --- 0.22605 0.23032 0.23205 0.23408 0.23675 Eigenvalues --- 0.24144 0.24536 0.24824 0.24951 0.24998 Eigenvalues --- 0.25157 0.25328 0.25790 0.26189 0.26756 Eigenvalues --- 0.28380 0.29343 0.29507 0.30236 0.31037 Eigenvalues --- 0.32683 0.32974 0.33998 0.34543 0.34665 Eigenvalues --- 0.34710 0.34948 0.35002 0.35147 0.35483 Eigenvalues --- 0.35535 0.35571 0.35596 0.35608 0.35694 Eigenvalues --- 0.35925 0.35977 0.36093 0.36291 0.37002 Eigenvalues --- 0.38845 0.40592 0.40818 0.42572 0.42776 Eigenvalues --- 0.43436 0.44572 0.45991 0.46114 0.46912 Eigenvalues --- 0.47058 0.47230 0.47418 0.47914 0.48103 Eigenvalues --- 0.48562 0.48835 0.49749 0.51641 0.52021 Eigenvalues --- 0.52694 0.53379 0.54076 0.55880 0.60069 Eigenvalues --- 0.65215 0.67081 1.31027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.90302185D-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: 0.58876 0.41124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 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-0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 0.00000 -0.00000 0.00000 -0.00000 -3.13384 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00431 0.00000 -0.00000 0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000126 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.366816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978207 7.926427 6.673978 2 9 0 -1.988317 10.819628 2.821640 3 9 0 2.368680 9.374713 -0.053931 4 8 0 1.084355 8.418105 4.470990 5 7 0 1.125709 11.198078 5.088915 6 7 0 2.144370 10.918927 5.933725 7 7 0 2.700514 12.625106 4.565926 8 7 0 -0.492538 7.381484 6.490042 9 7 0 3.769649 4.254619 11.989602 10 6 0 3.060456 11.797934 5.581513 11 6 0 1.478421 12.214598 4.284377 12 6 0 -0.101713 10.427980 5.116298 13 6 0 -0.055006 9.191333 4.180185 14 6 0 -1.351364 8.339601 4.374190 15 6 0 -1.369582 7.118403 3.444115 16 6 0 -1.478639 7.879728 5.803598 17 6 0 -2.193966 7.228428 8.034299 18 6 0 -0.874670 7.012495 7.765517 19 6 0 2.985519 4.722304 11.278236 20 6 0 0.120903 6.429461 8.682176 21 6 0 -0.114492 6.371044 10.060128 22 6 0 0.818257 5.809743 10.914035 23 6 0 2.013888 5.301536 10.396985 24 6 0 2.264327 5.361433 9.023462 25 6 0 1.322307 5.921911 8.177771 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179531 9.294244 1.966888 28 6 0 1.284288 9.733444 0.659011 29 6 0 0.321844 10.524092 0.058197 30 6 0 -0.789950 10.885376 0.808472 31 6 0 -0.892049 10.445704 2.114865 32 1 0 4.019576 11.849434 6.077652 33 1 0 0.822129 12.620302 3.528143 34 1 0 0.911355 7.972159 5.323310 35 1 0 -2.207661 8.975397 4.141067 36 1 0 -2.744245 7.002569 8.934891 37 1 0 -1.027549 6.781787 10.475316 38 1 0 0.628939 5.770580 11.980287 39 1 0 3.191511 4.967159 8.624181 40 1 0 1.510961 5.962933 7.112297 41 1 0 1.954249 8.676496 2.399703 42 1 0 0.442368 10.846412 -0.968792 43 1 0 -1.578159 11.502491 0.394377 44 1 0 -0.929891 11.080878 4.842128 45 1 0 -0.239429 10.104755 6.147353 46 1 0 -0.487785 6.499158 3.616976 47 1 0 -2.260859 6.514998 3.627512 48 1 0 -1.377768 7.428474 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918435 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482541 3.870519 5.596293 2.848121 0.000000 6 N 5.978613 5.174363 6.187643 3.085018 1.352515 7 N 7.666116 5.318592 5.658467 4.507754 2.188592 8 N 2.551342 5.245509 7.415059 2.763647 4.375873 9 N 9.341927 12.661163 13.161488 9.004163 10.140095 10 C 7.255859 5.836444 6.173231 4.069580 2.084640 11 C 6.630244 4.012956 5.261029 3.821450 1.343503 12 C 4.118052 2.996351 5.826103 2.421318 1.449264 13 C 4.045255 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875239 2.438906 3.849365 15 C 3.697647 3.803864 5.594806 2.960660 5.057232 16 C 1.734487 4.218396 7.165716 2.938475 4.278417 17 C 1.718345 6.333311 9.531198 4.985969 5.954297 18 C 2.539999 6.338485 8.788808 4.082576 5.355821 19 C 8.187285 11.551209 12.265537 7.975711 9.148893 20 C 3.984752 7.620253 9.489287 4.755737 6.054822 21 C 4.699584 8.700393 10.838927 6.071750 7.039269 22 C 6.072197 9.922836 11.636541 6.956090 7.941077 23 C 6.758095 10.190821 11.222222 6.759766 7.983337 24 C 6.291537 9.291904 9.925541 5.608973 7.130465 25 C 4.977339 7.977218 8.987638 4.475246 6.116994 26 C 5.273800 2.369921 3.620821 2.360742 3.012517 27 C 6.427628 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037483 4.668442 29 C 7.836246 3.613972 2.350146 4.948672 5.138928 30 C 6.924450 2.343768 3.605938 4.797342 4.699971 31 C 5.611089 1.356890 4.059933 3.683567 3.671838 32 H 8.044536 6.910636 6.815131 4.792797 3.126712 33 H 6.809647 3.411770 5.075128 4.314648 2.133282 34 H 4.117656 4.772267 5.745056 0.977366 3.241519 35 H 2.847756 2.278199 6.220961 3.355115 4.117048 36 H 2.453565 7.246600 10.609806 6.048829 6.882614 37 H 4.423284 8.706664 11.363216 6.571880 7.290643 38 H 6.768758 10.780711 12.682226 7.975357 8.786098 39 H 7.115194 9.734038 9.767968 5.796389 7.455870 40 H 4.919356 7.364929 7.983154 3.631304 5.625766 41 H 6.569715 4.507202 2.584488 2.261352 3.778455 42 H 8.867839 4.502923 2.591051 5.991665 6.106262 43 H 7.360825 2.554630 4.506214 5.763783 5.426072 44 H 4.183519 2.295842 6.145158 3.359359 2.073676 45 H 3.538834 3.824921 6.766913 2.721651 2.044321 46 H 4.193395 4.642264 5.468433 2.623609 5.181681 47 H 3.433319 4.387887 6.569902 3.940017 5.961190 48 H 4.592842 3.471635 4.882130 3.367361 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447052 6.433768 0.000000 9 N 9.150311 11.239175 7.628151 0.000000 10 C 1.317543 1.358377 5.740576 9.923113 0.000000 11 C 2.200591 1.319583 5.666448 11.312891 2.087823 12 C 2.440103 3.603158 3.364677 10.016993 3.477428 13 C 3.301021 4.419557 2.966888 9.999307 4.296998 14 C 4.615758 5.900850 2.476369 10.045216 5.734270 15 C 5.743692 6.938871 3.180580 10.374889 6.789088 16 C 4.730735 6.443273 1.300710 8.885527 6.000420 17 C 6.070696 8.069057 2.302828 7.749366 7.382784 18 C 5.265954 7.383815 1.381671 6.857002 6.569285 19 C 8.226145 10.372589 6.488060 1.157424 9.084207 20 C 5.639477 7.872987 2.467410 5.383526 6.861165 21 C 6.543156 8.787707 3.729534 4.825834 7.719418 22 C 7.257122 9.502134 4.874451 3.505135 8.325964 23 C 7.175848 9.386553 5.086507 2.591363 8.153972 24 C 6.359764 8.533512 4.254307 3.505570 7.342300 25 C 5.539106 7.738068 2.876186 4.826946 6.655025 26 C 4.021785 4.375264 4.426473 11.336553 4.656869 27 C 4.393894 4.490327 5.187811 11.513528 4.782453 28 C 5.474277 5.062745 6.533738 12.828750 5.625648 29 C 6.164359 5.512890 7.204709 13.912300 6.295211 30 C 5.905893 5.415576 6.681762 13.775869 6.200025 31 C 4.901783 4.864566 5.356419 12.552745 5.428487 32 H 2.098323 2.151024 6.363318 9.627816 1.081073 33 H 3.229524 2.146008 6.160066 12.258419 3.146860 34 H 3.252134 5.042285 1.918613 8.150424 4.395663 35 H 5.092259 6.131155 3.316608 10.936795 6.147735 36 H 6.945748 8.963603 3.345303 7.701514 8.242283 37 H 6.913975 9.108443 4.065500 5.629632 8.113127 38 H 8.084733 10.307700 5.830567 3.487447 9.120613 39 H 6.615028 8.680706 4.894459 3.488268 7.478937 40 H 5.133431 7.230740 2.532488 5.639868 6.228280 41 H 4.189744 4.565190 4.939098 10.715169 4.592492 42 H 7.109627 6.236672 8.277316 14.914507 7.118024 43 H 6.699414 6.080225 7.437634 14.682641 6.964942 44 H 3.266327 3.954842 4.073378 10.943942 4.121132 45 H 2.528045 4.182864 2.756393 9.188507 3.751836 46 H 5.641801 6.970868 3.005500 9.657359 6.672814 47 H 6.642232 7.926492 3.474455 10.554663 7.748802 48 H 6.090219 6.952532 4.187058 11.338871 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976894 2.526363 1.506948 2.481667 17 C 7.239492 4.809302 4.825177 3.916769 4.664923 18 C 6.687096 4.391054 4.274785 3.672812 4.350939 19 C 10.359531 8.947358 8.921847 8.919599 9.278020 20 C 7.392652 5.362201 5.284582 4.937100 5.489397 21 C 8.369217 6.395338 6.521602 6.142879 6.775354 22 C 9.241772 7.469151 7.585676 7.340097 7.892968 23 C 9.243437 7.657796 7.619675 7.538489 7.943002 24 C 8.369137 6.821581 6.595815 6.599882 6.886317 25 C 7.401405 5.630729 5.344792 5.240322 5.575425 26 C 3.313430 2.515640 1.525462 2.537343 2.997907 27 C 3.740129 3.584094 2.536407 3.621032 3.662576 28 C 4.397396 4.719193 3.806082 4.763613 4.651695 29 C 4.696390 5.076714 4.348454 5.118537 5.091570 30 C 4.358240 4.386371 3.844265 4.417069 4.633861 31 C 3.668092 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221887 6.638351 7.639451 33 H 1.080373 2.860419 3.598938 4.874861 5.922969 34 H 4.404457 2.664624 1.930537 2.481076 3.076191 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162318 5.770448 5.884719 4.952552 5.661426 37 H 8.609475 6.547593 6.810318 6.305187 7.047559 38 H 10.073431 8.327038 8.544642 8.268868 8.870002 39 H 8.619394 7.278127 6.937768 7.076264 7.229420 40 H 6.861597 5.149891 4.633800 4.619382 4.805019 41 H 4.036902 3.830740 2.733548 3.865123 3.816583 42 H 5.526402 6.123678 5.431264 6.168389 6.054334 43 H 4.998187 5.062707 4.689753 5.088636 5.344589 44 H 2.719628 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183664 46 H 6.080925 4.222874 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753898 2.487174 3.717286 1.398358 26 C 3.869689 6.254428 5.761675 10.287685 6.766974 27 C 4.877199 7.243035 6.561267 10.529266 7.377179 28 C 6.126729 8.530429 7.909936 11.864807 8.754481 29 C 6.576020 8.989377 8.553698 12.909113 9.548791 30 C 5.870221 8.219313 7.962842 12.722169 9.092857 31 C 4.531565 6.861891 6.611891 11.478686 7.764397 32 H 6.787050 7.986882 7.085091 8.883206 7.166541 33 H 5.739711 7.646867 7.230627 11.274865 8.085932 34 H 2.439527 4.188749 3.174148 7.094002 3.779777 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673056 3.401434 39 H 6.184581 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022195 2.686915 4.590046 2.148123 41 H 4.899599 7.145157 6.289964 9.773817 6.919523 42 H 7.639159 10.054636 9.629208 13.927024 10.618567 43 H 6.511067 8.775832 8.659599 13.610896 9.864586 44 H 3.387169 5.160350 5.010089 9.858265 6.122566 45 H 2.569933 3.956518 3.547401 8.105370 4.479168 46 H 2.769311 4.791204 4.198046 8.597440 5.102119 47 H 2.685090 4.464664 4.392279 9.448377 5.588358 48 H 3.436944 5.698700 5.407167 10.257777 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070357 9.025225 7.924639 6.718103 27 C 8.701731 9.608523 9.365063 8.151014 7.068810 28 C 10.081830 10.989910 10.723910 9.488888 8.429767 29 C 10.838672 11.845706 11.705923 10.526266 9.386612 30 C 10.316422 11.422381 11.444665 10.359953 9.132589 31 C 8.962960 10.091714 10.173517 9.140090 7.882062 32 H 7.934948 8.373584 8.096567 7.338450 6.842608 33 H 9.088306 10.046648 10.107701 9.217898 8.169312 34 H 5.104251 5.995075 5.838663 4.726262 3.538410 35 H 6.797006 8.065398 8.393761 7.543023 6.170853 36 H 2.929264 4.246324 5.260329 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262984 9.055529 8.680462 7.413500 6.432197 42 H 11.915371 12.911657 12.743476 11.543382 10.425191 43 H 11.040870 12.198910 12.304747 11.266694 10.006837 44 H 7.076364 8.228544 8.539500 7.771656 6.543229 45 H 5.409807 6.502852 6.797625 6.086041 4.904874 46 H 6.455228 7.445006 7.325380 6.172409 4.940698 47 H 6.782784 7.941774 8.097636 7.136127 5.822001 48 H 7.837330 8.942447 8.944973 7.838085 6.554924 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625053 5.611883 6.428132 7.187739 7.198973 33 H 3.166892 3.691601 4.096273 4.084716 3.606297 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046452 4.094400 36 H 7.309000 8.318706 9.600882 10.029842 9.215972 37 H 8.331271 9.142046 10.507936 11.150878 10.504464 38 H 10.045630 10.629558 12.012703 12.838474 12.368663 39 H 8.148532 8.190927 9.476228 10.606158 10.581240 40 H 5.904578 6.138625 7.477502 8.484015 8.322431 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976229 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319623 3.649005 4.727621 5.433277 5.217078 47 H 4.007773 4.724211 5.633689 5.956778 5.404698 48 H 2.671908 3.194785 3.927234 4.236242 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026265 4.983555 0.000000 35 H 2.828097 7.126635 4.779188 3.483166 0.000000 36 H 7.861207 8.798022 8.573848 5.229440 5.211595 37 H 9.129063 8.396069 9.261360 5.632007 6.806416 38 H 11.022556 9.126335 10.880935 7.017268 8.931434 39 H 9.437220 7.384864 9.494956 5.012474 8.081791 40 H 7.130500 6.481863 7.592182 2.756265 5.633054 41 H 3.363428 5.278297 4.255430 3.182954 4.521414 42 H 3.383810 7.965854 4.849054 6.933384 6.052603 43 H 2.132516 7.984649 4.102605 6.554029 4.562912 44 H 2.800508 5.158917 2.676931 3.644977 2.560710 45 H 4.099161 4.603030 3.783537 2.559554 3.028955 46 H 4.242051 7.415975 6.260365 2.653093 3.060131 47 H 4.428566 8.596701 6.840280 3.880978 2.513987 48 H 3.069155 7.887762 5.750833 3.754157 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708567 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814566 10.098930 7.350791 5.456050 42 H 11.091103 12.233129 13.909619 11.582251 9.502329 43 H 9.723653 11.145113 13.113328 11.540797 9.239038 44 H 6.056004 7.086926 9.032304 8.286582 6.107765 45 H 4.864980 5.513122 7.318623 6.655893 4.598877 46 H 5.798729 6.885351 8.468936 6.399715 4.061994 47 H 5.351604 6.963092 8.869833 7.555849 5.164798 48 H 6.691853 8.110826 9.929633 8.105736 5.719974 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490857 6.386944 6.050405 4.763257 4.411895 47 H 4.893539 6.869832 5.982836 4.908567 4.829300 48 H 3.558075 5.131258 4.544434 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451466450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000038 0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000011 0.000000694 0.000000242 2 9 0.000000494 0.000001087 0.000000640 3 9 -0.000000421 0.000000386 -0.000000105 4 8 -0.000000139 -0.000000045 -0.000000087 5 7 0.000000759 -0.000000244 0.000000416 6 7 0.000000734 -0.000000561 0.000000139 7 7 0.000001124 -0.000000574 0.000000467 8 7 -0.000000126 0.000000058 0.000000129 9 7 -0.000000453 -0.000002116 -0.000001155 10 6 0.000000942 -0.000000823 0.000000281 11 6 0.000000991 -0.000000045 0.000000546 12 6 0.000000473 0.000000152 0.000000424 13 6 0.000000087 0.000000445 0.000000130 14 6 -0.000000162 0.000000690 0.000000198 15 6 -0.000000630 0.000000890 -0.000000029 16 6 -0.000000358 0.000000465 0.000000079 17 6 -0.000000081 0.000000262 0.000000084 18 6 -0.000000070 -0.000000049 -0.000000334 19 6 -0.000000431 -0.000001832 -0.000000971 20 6 -0.000000266 -0.000000495 -0.000000283 21 6 -0.000000105 -0.000000696 -0.000000395 22 6 -0.000000125 -0.000001093 -0.000000531 23 6 -0.000000332 -0.000001352 -0.000000803 24 6 -0.000000512 -0.000001179 -0.000000793 25 6 -0.000000410 -0.000000771 -0.000000574 26 6 -0.000000003 0.000000545 0.000000166 27 6 -0.000000194 0.000000356 0.000000007 28 6 -0.000000151 0.000000511 0.000000164 29 6 -0.000000073 0.000000989 0.000000306 30 6 0.000000155 0.000001162 0.000000569 31 6 -0.000000030 0.000000994 0.000000647 32 1 0.000001025 -0.000001170 0.000000128 33 1 0.000000935 0.000000204 0.000000623 34 1 -0.000000202 -0.000000164 -0.000000150 35 1 -0.000000037 0.000000988 0.000000341 36 1 -0.000000027 0.000000267 0.000000086 37 1 0.000000095 -0.000000508 -0.000000141 38 1 -0.000000025 -0.000001239 -0.000000500 39 1 -0.000000649 -0.000001383 -0.000000965 40 1 -0.000000560 -0.000000644 -0.000000580 41 1 -0.000000334 0.000000068 -0.000000180 42 1 -0.000000082 0.000001116 0.000000388 43 1 0.000000271 0.000001475 0.000000754 44 1 0.000000652 0.000000479 0.000000589 45 1 0.000000549 0.000000037 0.000000351 46 1 -0.000000803 0.000000545 -0.000000266 47 1 -0.000000809 0.000001070 -0.000000051 48 1 -0.000000676 0.000001045 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002116 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 0.000000210 RMS 0.000000046 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= -5.59D-11 DEPred=-3.37D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00169 0.00280 0.00299 0.00419 0.00635 Eigenvalues --- 0.00842 0.00990 0.01317 0.01586 0.01640 Eigenvalues --- 0.01831 0.01923 0.02040 0.02120 0.02126 Eigenvalues --- 0.02176 0.02186 0.02216 0.02219 0.02231 Eigenvalues --- 0.02238 0.02240 0.02257 0.02264 0.02281 Eigenvalues --- 0.02296 0.02302 0.02305 0.02346 0.02459 Eigenvalues --- 0.02491 0.02518 0.02811 0.03333 0.04384 Eigenvalues --- 0.04757 0.04922 0.05155 0.05446 0.05533 Eigenvalues --- 0.05612 0.05992 0.06739 0.06994 0.07413 Eigenvalues --- 0.07683 0.08361 0.08565 0.09601 0.12747 Eigenvalues --- 0.15084 0.15607 0.15826 0.15969 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16022 0.16102 0.16243 0.17333 0.17411 Eigenvalues --- 0.18623 0.19396 0.21281 0.22026 0.22131 Eigenvalues --- 0.22862 0.23039 0.23205 0.23460 0.23685 Eigenvalues --- 0.24151 0.24536 0.24829 0.24953 0.24998 Eigenvalues --- 0.25172 0.25301 0.25802 0.26197 0.26781 Eigenvalues --- 0.28386 0.29338 0.29534 0.30246 0.31080 Eigenvalues --- 0.32863 0.33013 0.34013 0.34557 0.34677 Eigenvalues --- 0.34710 0.34939 0.34971 0.35161 0.35487 Eigenvalues --- 0.35532 0.35571 0.35597 0.35609 0.35694 Eigenvalues --- 0.35941 0.35959 0.36098 0.36303 0.37054 Eigenvalues --- 0.38838 0.40551 0.40828 0.42558 0.42776 Eigenvalues --- 0.43450 0.44565 0.45921 0.46119 0.46905 Eigenvalues --- 0.47060 0.47210 0.47429 0.47925 0.48064 Eigenvalues --- 0.48581 0.48964 0.49737 0.51643 0.52117 Eigenvalues --- 0.52662 0.53350 0.54078 0.55839 0.60076 Eigenvalues --- 0.65140 0.67051 1.31047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.39995472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67482 0.32518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 0.00000 1.86997 A24 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90807 0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 -0.00000 1.98333 A40 2.14217 0.00000 -0.00000 0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -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 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.958724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978214 7.926406 6.673968 2 9 0 -1.988314 10.819637 2.821648 3 9 0 2.368671 9.374715 -0.053936 4 8 0 1.084352 8.418096 4.470984 5 7 0 1.125714 11.198064 5.088922 6 7 0 2.144370 10.918909 5.933736 7 7 0 2.700529 12.625084 4.565939 8 7 0 -0.492540 7.381481 6.490037 9 7 0 3.769662 4.254660 11.989611 10 6 0 3.060462 11.797911 5.581528 11 6 0 1.478435 12.214583 4.284385 12 6 0 -0.101711 10.427972 5.116301 13 6 0 -0.055009 9.191328 4.180183 14 6 0 -1.351368 8.339599 4.374185 15 6 0 -1.369589 7.118404 3.444105 16 6 0 -1.478644 7.879719 5.803592 17 6 0 -2.193972 7.228410 8.034289 18 6 0 -0.874673 7.012488 7.765510 19 6 0 2.985528 4.722335 11.278242 20 6 0 0.120902 6.429462 8.682172 21 6 0 -0.114491 6.371053 10.060124 22 6 0 0.818261 5.809763 10.914035 23 6 0 2.013893 5.301556 10.396987 24 6 0 2.264331 5.361444 9.023464 25 6 0 1.322308 5.921913 8.177769 26 6 0 0.070367 9.649149 2.730454 27 6 0 1.179525 9.294242 1.966884 28 6 0 1.284282 9.733448 0.659009 29 6 0 0.321841 10.524105 0.058201 30 6 0 -0.789951 10.885389 0.808479 31 6 0 -0.892050 10.445712 2.114870 32 1 0 4.019581 11.849407 6.077670 33 1 0 0.822148 12.620289 3.528148 34 1 0 0.911351 7.972150 5.323304 35 1 0 -2.207664 8.975397 4.141065 36 1 0 -2.744251 7.002546 8.934880 37 1 0 -1.027550 6.781796 10.475311 38 1 0 0.628944 5.770607 11.980287 39 1 0 3.191516 4.967171 8.624185 40 1 0 1.510961 5.962927 7.112295 41 1 0 1.954241 8.676489 2.399695 42 1 0 0.442364 10.846428 -0.968787 43 1 0 -1.578157 11.502511 0.394389 44 1 0 -0.929887 11.080875 4.842133 45 1 0 -0.239429 10.104743 6.147355 46 1 0 -0.487794 6.499156 3.616963 47 1 0 -2.260868 6.515000 3.627499 48 1 0 -1.377774 7.428479 2.397892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918440 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647508 4.234263 4.799948 0.000000 5 N 5.482549 3.870519 5.596297 2.848119 0.000000 6 N 5.978619 5.174362 6.187654 3.085019 1.352515 7 N 7.666125 5.318594 5.658469 4.507748 2.188592 8 N 2.551342 5.245506 7.415059 2.763645 4.375864 9 N 9.341927 12.661151 13.161488 9.004156 10.140060 10 C 7.255865 5.836445 6.173241 4.069578 2.084640 11 C 6.630255 4.012957 5.261026 3.821443 1.343503 12 C 4.118061 2.996348 5.826104 2.421318 1.449264 13 C 4.045259 2.869612 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849365 15 C 3.697642 3.803866 5.594803 2.960660 5.057232 16 C 1.734487 4.218396 7.165715 2.938475 4.278417 17 C 1.718345 6.333311 9.531197 4.985970 5.954298 18 C 2.539999 6.338482 8.788808 4.082575 5.355813 19 C 8.187285 11.551198 12.265537 7.975705 9.148861 20 C 3.984752 7.620248 9.489287 4.755734 6.054805 21 C 4.699584 8.700382 10.838925 6.071746 7.039247 22 C 6.072197 9.922824 11.636540 6.956085 7.941049 23 C 6.758095 10.190811 11.222223 6.759761 7.983309 24 C 6.291537 9.291898 9.925544 5.608970 7.130442 25 C 4.977339 7.977214 8.987641 4.475244 6.116976 26 C 5.273802 2.369921 3.620821 2.360742 3.012519 27 C 6.427629 3.618378 2.346115 2.654658 3.657124 28 C 7.590388 4.070221 1.346432 4.037484 4.668444 29 C 7.836247 3.613973 2.350146 4.948672 5.138929 30 C 6.924452 2.343768 3.605938 4.797342 4.699971 31 C 5.611092 1.356890 4.059933 3.683567 3.671838 32 H 8.044541 6.910637 6.815145 4.792797 3.126712 33 H 6.809660 3.411772 5.075117 4.314640 2.133282 34 H 4.117658 4.772266 5.745057 0.977366 3.241513 35 H 2.847758 2.278200 6.220959 3.355115 4.117049 36 H 2.453565 7.246601 10.609806 6.048830 6.882616 37 H 4.423283 8.706651 11.363212 6.571875 7.290621 38 H 6.768758 10.780696 12.682223 7.975351 8.786068 39 H 7.115194 9.734035 9.767973 5.796387 7.455847 40 H 4.919357 7.364931 7.983160 3.631305 5.625755 41 H 6.569714 4.507202 2.584488 2.261353 3.778458 42 H 8.867840 4.502923 2.591051 5.991665 6.106263 43 H 7.360828 2.554630 4.506214 5.763783 5.426072 44 H 4.183531 2.295838 6.145157 3.359359 2.073677 45 H 3.538844 3.824918 6.766915 2.721652 2.044321 46 H 4.193389 4.642267 5.468430 2.623609 5.181680 47 H 3.433310 4.387890 6.569898 3.940017 5.961190 48 H 4.592838 3.471639 4.882125 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447040 6.433756 0.000000 9 N 9.150268 11.239126 7.628151 0.000000 10 C 1.317543 1.358377 5.740564 9.923060 0.000000 11 C 2.200591 1.319583 5.666438 11.312851 2.087823 12 C 2.440102 3.603158 3.364670 10.016970 3.477428 13 C 3.301022 4.419556 2.966885 9.999298 4.296999 14 C 4.615758 5.900849 2.476369 10.045217 5.734269 15 C 5.743693 6.938869 3.180586 10.374902 6.789088 16 C 4.730733 6.443272 1.300710 8.885527 6.000418 17 C 6.070693 8.069057 2.302828 7.749366 7.382781 18 C 5.265942 7.383804 1.381671 6.857002 6.569273 19 C 8.226105 10.372544 6.488060 1.157424 9.084159 20 C 5.639455 7.872965 2.467410 5.383526 6.861141 21 C 6.543128 8.787680 3.729532 4.825834 7.719387 22 C 7.257087 9.502098 4.874450 3.505135 8.325925 23 C 7.175812 9.386514 5.086507 2.591364 8.153930 24 C 6.359734 8.533479 4.254308 3.505570 7.342265 25 C 5.539083 7.738043 2.876187 4.826946 6.654998 26 C 4.021790 4.375265 4.426471 11.336546 4.656873 27 C 4.393903 4.490328 5.187810 11.513525 4.782460 28 C 5.474286 5.062747 6.533738 12.828747 5.625656 29 C 6.164366 5.512892 7.204708 13.912295 6.295218 30 C 5.905897 5.415578 6.681761 13.775861 6.200029 31 C 4.901785 4.864568 5.356417 12.552736 5.428490 32 H 2.098323 2.151024 6.363305 9.627756 1.081073 33 H 3.229524 2.146008 6.160057 12.258383 3.146860 34 H 3.252130 5.042276 1.918611 8.150419 4.395657 35 H 5.092259 6.131157 3.316607 10.936793 6.147736 36 H 6.945745 8.963605 3.345303 7.701514 8.242281 37 H 6.913948 9.108417 4.065497 5.629632 8.113098 38 H 8.084695 10.307661 5.830565 3.487447 9.120570 39 H 6.614999 8.680672 4.894461 3.488269 7.478900 40 H 5.133416 7.230722 2.532492 5.639868 6.228261 41 H 4.189755 4.565190 4.939097 10.715167 4.592501 42 H 7.109634 6.236674 8.277316 14.914502 7.118031 43 H 6.699416 6.080227 7.437632 14.682632 6.964945 44 H 3.266326 3.954843 4.073374 10.943920 4.121132 45 H 2.528042 4.182864 2.756384 9.188484 3.751834 46 H 5.641802 6.970864 3.005507 9.657376 6.672813 47 H 6.642233 7.926490 3.474463 10.554683 7.748801 48 H 6.090221 6.952530 4.187063 11.338884 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976895 2.526363 1.506948 2.481667 17 C 7.239494 4.809304 4.825178 3.916769 4.664922 18 C 6.687088 4.391049 4.274783 3.672812 4.350943 19 C 10.359495 8.947338 8.921838 8.919600 9.278033 20 C 7.392635 5.362190 5.284577 4.937100 5.489404 21 C 8.369195 6.395322 6.521595 6.142877 6.775361 22 C 9.241743 7.469132 7.585667 7.340095 7.892977 23 C 9.243406 7.657778 7.619667 7.538490 7.943013 24 C 8.369110 6.821567 6.595810 6.599884 6.886329 25 C 7.401386 5.630718 5.344789 5.240324 5.575435 26 C 3.313428 2.515640 1.525462 2.537342 2.997907 27 C 3.740126 3.584095 2.536407 3.621031 3.662573 28 C 4.397394 4.719194 3.806082 4.763612 4.651693 29 C 4.696388 5.076713 4.348454 5.118536 5.091570 30 C 4.358239 4.386369 3.844265 4.417069 4.633863 31 C 3.668091 3.103794 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221888 6.638351 7.639451 33 H 1.080373 2.860420 3.598934 4.874860 5.922965 34 H 4.404449 2.664621 1.930537 2.481077 3.076193 35 H 4.909194 2.737900 2.163811 1.091708 2.153264 36 H 8.162322 5.770451 5.884720 4.952552 5.661425 37 H 8.609454 6.547577 6.810309 6.305184 7.047564 38 H 10.073399 8.327017 8.544633 8.268866 8.870011 39 H 8.619367 7.278114 6.937765 7.076267 7.229434 40 H 6.861584 5.149886 4.633801 4.619387 4.805030 41 H 4.036900 3.830742 2.733548 3.865121 3.816578 42 H 5.526400 6.123677 5.431264 6.168389 6.054333 43 H 4.998187 5.062705 4.689753 5.088637 5.344592 44 H 2.719630 1.089644 2.184943 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183664 46 H 6.080922 4.222875 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933608 3.763208 2.452062 2.418972 25 C 4.161136 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254429 5.761673 10.287679 6.766971 27 C 4.877199 7.243035 6.561265 10.529262 7.377178 28 C 6.126728 8.530429 7.909935 11.864805 8.754480 29 C 6.576020 8.989377 8.553697 12.909109 9.548789 30 C 5.870222 8.219313 7.962841 12.722162 9.092854 31 C 4.531565 6.861892 6.611889 11.478678 7.764393 32 H 6.787047 7.986877 7.085077 8.883150 7.166514 33 H 5.739712 7.646872 7.230621 11.274833 8.085917 34 H 2.439528 4.188750 3.174147 7.093997 3.779775 35 H 2.120371 4.267241 4.332029 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673056 3.401434 39 H 6.184583 5.870661 4.631904 2.673274 3.401518 40 H 3.784776 4.022194 2.686915 4.590047 2.148123 41 H 4.899597 7.145156 6.289963 9.773816 6.919522 42 H 7.639159 10.054636 9.629207 13.927021 10.618566 43 H 6.511068 8.775833 8.659598 13.610888 9.864582 44 H 3.387172 5.160354 5.010085 9.858245 6.122557 45 H 2.569933 3.956520 3.547394 8.105348 4.479155 46 H 2.769311 4.791203 4.198051 8.597456 5.102128 47 H 2.685090 4.464664 4.392285 9.448396 5.588369 48 H 3.436944 5.698699 5.407170 10.257789 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070349 9.025219 7.924636 6.718102 27 C 8.701727 9.608518 9.365060 8.151014 7.068811 28 C 10.081827 10.989906 10.723908 9.488889 8.429768 29 C 10.838667 11.845700 11.705920 10.526266 9.386613 30 C 10.316415 11.422373 11.444659 10.359951 9.132588 31 C 8.962952 10.091705 10.173510 9.140087 7.882061 32 H 7.934913 8.373540 8.096519 7.338410 6.842578 33 H 9.088287 10.046622 10.107673 9.217875 8.169295 34 H 5.104247 5.995070 5.838658 4.726259 3.538408 35 H 6.797002 8.065394 8.393760 7.543023 6.170854 36 H 2.929265 4.246325 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262982 9.055527 8.680461 7.413501 6.432198 42 H 11.915366 12.911652 12.743473 11.543382 10.425192 43 H 11.040862 12.198900 12.304740 11.266692 10.006837 44 H 7.076349 8.228526 8.539482 7.771643 6.543220 45 H 5.409789 6.502831 6.797605 6.086025 4.904862 46 H 6.455237 7.445019 7.325394 6.172425 4.940711 47 H 6.782796 7.941788 8.097653 7.136144 5.822015 48 H 7.837336 8.942455 8.944983 7.838097 6.554934 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625058 5.611893 6.428143 7.187748 7.198979 33 H 3.166885 3.691592 4.096263 4.084707 3.606291 34 H 3.200383 3.617374 4.999689 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046451 4.094400 36 H 7.309000 8.318706 9.600882 10.029842 9.215973 37 H 8.331263 9.142040 10.507930 11.150871 10.504455 38 H 10.045621 10.629553 12.012698 12.838466 12.368652 39 H 8.148531 8.190928 9.476231 10.606160 10.581240 40 H 5.904581 6.138629 7.477507 8.484020 8.322435 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976226 4.040812 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319623 3.649003 4.727620 5.433278 5.217080 47 H 4.007772 4.724207 5.633687 5.956777 5.404699 48 H 2.671907 3.194780 3.927230 4.236241 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026258 4.983546 0.000000 35 H 2.828097 7.126636 4.779191 3.483166 0.000000 36 H 7.861207 8.798018 8.573855 5.229440 5.211595 37 H 9.129053 8.396038 9.261342 5.632003 6.806410 38 H 11.022544 9.126287 10.880907 7.017263 8.931429 39 H 9.437219 7.384822 9.494931 5.012471 8.081793 40 H 7.130504 6.481841 7.592170 2.756266 5.633058 41 H 3.363428 5.278308 4.255420 3.182955 4.521412 42 H 3.383810 7.965864 4.849045 6.933385 6.052602 43 H 2.132516 7.984654 4.102601 6.554029 4.562912 44 H 2.800505 5.158917 2.676935 3.644976 2.560712 45 H 4.099159 4.603029 3.783539 2.559552 3.028955 46 H 4.242053 7.415975 6.260360 2.653096 3.060131 47 H 4.428567 8.596701 6.840278 3.880981 2.513987 48 H 3.069157 7.887763 5.750828 3.754159 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814563 10.098926 7.350793 5.456053 42 H 11.091103 12.233121 13.909611 11.582254 9.502335 43 H 9.723654 11.145102 13.113316 11.540797 9.239042 44 H 6.056010 7.086911 9.032283 8.286570 6.107762 45 H 4.864982 5.513104 7.318600 6.655879 4.598871 46 H 5.798728 6.885358 8.468948 6.399732 4.062008 47 H 5.351603 6.963101 8.869848 7.555867 5.164811 48 H 6.691853 8.110829 9.929640 8.105749 5.719985 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975352 4.514473 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490853 6.386945 6.050408 4.763258 4.411896 47 H 4.893534 6.869831 5.982839 4.908569 4.829300 48 H 3.558069 5.131258 4.544437 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457033160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000021 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2918 2767. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000123 0.000000786 0.000000314 2 9 0.000000306 0.000001132 0.000000674 3 9 -0.000000410 0.000000409 -0.000000072 4 8 -0.000000142 -0.000000072 -0.000000094 5 7 0.000000667 -0.000000105 0.000000319 6 7 0.000000886 -0.000000660 0.000000253 7 7 0.000000938 -0.000000493 0.000000500 8 7 -0.000000186 -0.000000044 -0.000000157 9 7 -0.000000562 -0.000002184 -0.000001248 10 6 0.000000960 -0.000000840 0.000000267 11 6 0.000001053 -0.000000089 0.000000434 12 6 0.000000437 0.000000104 0.000000390 13 6 0.000000125 0.000000387 0.000000190 14 6 -0.000000216 0.000000535 0.000000194 15 6 -0.000000620 0.000000886 -0.000000048 16 6 -0.000000297 0.000000596 0.000000035 17 6 -0.000000112 0.000000375 0.000000104 18 6 -0.000000198 -0.000000089 -0.000000070 19 6 -0.000000214 -0.000001850 -0.000000812 20 6 -0.000000197 -0.000000499 -0.000000328 21 6 -0.000000060 -0.000000636 -0.000000337 22 6 -0.000000216 -0.000001108 -0.000000532 23 6 -0.000000449 -0.000001346 -0.000000807 24 6 -0.000000493 -0.000001173 -0.000000888 25 6 -0.000000421 -0.000000782 -0.000000571 26 6 -0.000000038 0.000000586 0.000000253 27 6 -0.000000145 0.000000407 0.000000017 28 6 -0.000000213 0.000000578 0.000000101 29 6 -0.000000103 0.000000963 0.000000368 30 6 0.000000151 0.000001109 0.000000515 31 6 0.000000215 0.000000926 0.000000457 32 1 0.000001033 -0.000001169 0.000000154 33 1 0.000000968 0.000000182 0.000000688 34 1 -0.000000171 -0.000000119 -0.000000174 35 1 -0.000000032 0.000000963 0.000000380 36 1 -0.000000018 0.000000276 0.000000099 37 1 0.000000081 -0.000000497 -0.000000141 38 1 -0.000000030 -0.000001267 -0.000000521 39 1 -0.000000651 -0.000001409 -0.000000964 40 1 -0.000000539 -0.000000619 -0.000000599 41 1 -0.000000306 0.000000103 -0.000000148 42 1 -0.000000093 0.000001094 0.000000406 43 1 0.000000253 0.000001424 0.000000745 44 1 0.000000665 0.000000486 0.000000600 45 1 0.000000556 0.000000063 0.000000355 46 1 -0.000000811 0.000000570 -0.000000265 47 1 -0.000000797 0.000001080 -0.000000045 48 1 -0.000000678 0.000001029 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 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 0.000000320 RMS 0.000000067 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= 3.23D-11 DEPred=-7.96D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 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 0.00283 0.00314 0.00424 0.00608 Eigenvalues --- 0.00852 0.01009 0.01279 0.01566 0.01662 Eigenvalues --- 0.01834 0.01955 0.02028 0.02126 0.02132 Eigenvalues --- 0.02177 0.02188 0.02218 0.02222 0.02233 Eigenvalues --- 0.02238 0.02242 0.02258 0.02264 0.02283 Eigenvalues --- 0.02294 0.02301 0.02317 0.02341 0.02434 Eigenvalues --- 0.02516 0.02648 0.02846 0.03368 0.04339 Eigenvalues --- 0.04747 0.04950 0.05156 0.05447 0.05534 Eigenvalues --- 0.05614 0.05986 0.06762 0.06951 0.07188 Eigenvalues --- 0.07630 0.08316 0.08522 0.09587 0.12748 Eigenvalues --- 0.15151 0.15538 0.15840 0.15967 0.15994 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16021 0.16102 0.16260 0.17406 0.17504 Eigenvalues --- 0.18770 0.19426 0.20775 0.21998 0.22048 Eigenvalues --- 0.22612 0.23035 0.23091 0.23402 0.23661 Eigenvalues --- 0.24147 0.24457 0.24774 0.24904 0.24984 Eigenvalues --- 0.25018 0.25272 0.25786 0.26215 0.26570 Eigenvalues --- 0.28355 0.29328 0.29598 0.30258 0.31040 Eigenvalues --- 0.32679 0.32958 0.33988 0.34563 0.34678 Eigenvalues --- 0.34704 0.34924 0.34945 0.35087 0.35489 Eigenvalues --- 0.35534 0.35570 0.35594 0.35611 0.35693 Eigenvalues --- 0.35920 0.35951 0.36092 0.36293 0.37004 Eigenvalues --- 0.38737 0.40502 0.40898 0.42602 0.42774 Eigenvalues --- 0.43432 0.44430 0.45884 0.46117 0.46869 Eigenvalues --- 0.47089 0.47258 0.47418 0.48016 0.48029 Eigenvalues --- 0.48594 0.48905 0.49887 0.51665 0.52044 Eigenvalues --- 0.52663 0.53397 0.54080 0.55806 0.60065 Eigenvalues --- 0.64933 0.67035 1.30965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.21070563D-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= 2.57176836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.443101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978186 7.926485 6.674001 2 9 0 -1.988325 10.819603 2.821623 3 9 0 2.368702 9.374721 -0.053918 4 8 0 1.084366 8.418124 4.471004 5 7 0 1.125689 11.198106 5.088906 6 7 0 2.144353 10.918972 5.933718 7 7 0 2.700476 12.625152 4.565912 8 7 0 -0.492532 7.381481 6.490045 9 7 0 3.769623 4.254528 11.989580 10 6 0 3.060427 11.797990 5.581503 11 6 0 1.478389 12.214628 4.284363 12 6 0 -0.101723 10.427993 5.116293 13 6 0 -0.055001 9.191341 4.180188 14 6 0 -1.351352 8.339598 4.374193 15 6 0 -1.369553 7.118390 3.444131 16 6 0 -1.478629 7.879740 5.803606 17 6 0 -2.193949 7.228482 8.034321 18 6 0 -0.874661 7.012514 7.765528 19 6 0 2.985500 4.722233 11.278220 20 6 0 0.120906 6.429460 8.682181 21 6 0 -0.114474 6.371060 10.060135 22 6 0 0.818267 5.809738 10.914037 23 6 0 2.013877 5.301490 10.396976 24 6 0 2.264302 5.361370 9.023450 25 6 0 1.322290 5.921871 8.177765 26 6 0 0.070376 9.649148 2.730455 27 6 0 1.179545 9.294251 1.966895 28 6 0 1.284302 9.733443 0.659016 29 6 0 0.321850 10.524075 0.058192 30 6 0 -0.789952 10.885349 0.808459 31 6 0 -0.892051 10.445687 2.114855 32 1 0 4.019547 11.849506 6.077642 33 1 0 0.822092 12.620319 3.528126 34 1 0 0.911362 7.972173 5.323319 35 1 0 -2.207654 8.975383 4.141059 36 1 0 -2.744224 7.002645 8.934921 37 1 0 -1.027515 6.781833 10.475331 38 1 0 0.628960 5.770588 11.980290 39 1 0 3.191470 4.967064 8.624162 40 1 0 1.510932 5.962879 7.112289 41 1 0 1.954269 8.676517 2.399718 42 1 0 0.442374 10.846387 -0.968799 43 1 0 -1.578167 11.502451 0.394357 44 1 0 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6.333297 9.531198 4.985963 5.954275 18 C 2.539999 6.338483 8.788809 4.082575 5.355828 19 C 8.187284 11.551229 12.265539 7.975721 9.148959 20 C 3.984752 7.620259 9.489288 4.755739 6.054850 21 C 4.699585 8.700397 10.838922 6.071745 7.039283 22 C 6.072198 9.922846 11.636537 6.956088 7.941107 23 C 6.758094 10.190837 11.222223 6.759774 7.983393 24 C 6.291535 9.291921 9.925548 5.608990 7.130538 25 C 4.977337 7.977231 8.987645 4.475262 6.117056 26 C 5.273789 2.369921 3.620821 2.360742 3.012516 27 C 6.427625 3.618378 2.346115 2.654659 3.657118 28 C 7.590385 4.070221 1.346432 4.037485 4.668438 29 C 7.836239 3.613972 2.350146 4.948673 5.138926 30 C 6.924437 2.343768 3.605937 4.797343 4.699970 31 C 5.611074 1.356890 4.059933 3.683567 3.671837 32 H 8.044501 6.910635 6.815122 4.792802 3.126712 33 H 6.809605 3.411769 5.075131 4.314655 2.133282 34 H 4.117647 4.772266 5.745056 0.977366 3.241532 35 H 2.847754 2.278193 6.220959 3.355115 4.117049 36 H 2.453565 7.246584 10.609807 6.048822 6.882584 37 H 4.423286 8.706663 11.363206 6.571867 7.290634 38 H 6.768760 10.780720 12.682218 7.975351 8.786119 39 H 7.115192 9.734060 9.767981 5.796415 7.455962 40 H 4.919353 7.364943 7.983168 3.631333 5.625843 41 H 6.569715 4.507202 2.584488 2.261354 3.778450 42 H 8.867832 4.502923 2.591051 5.991666 6.106260 43 H 7.360810 2.554630 4.506213 5.763784 5.426072 44 H 4.183472 2.295845 6.145159 3.359359 2.073676 45 H 3.538793 3.824925 6.766911 2.721649 2.044321 46 H 4.193419 4.642265 5.468444 2.623607 5.181683 47 H 3.433359 4.387884 6.569908 3.940015 5.961190 48 H 4.592865 3.471637 4.882133 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447079 6.433793 0.000000 9 N 9.150398 11.239274 7.628151 0.000000 10 C 1.317543 1.358377 5.740603 9.923217 0.000000 11 C 2.200591 1.319582 5.666469 11.312971 2.087823 12 C 2.440103 3.603158 3.364694 10.017040 3.477428 13 C 3.301020 4.419559 2.966895 9.999324 4.296999 14 C 4.615760 5.900851 2.476366 10.045213 5.734272 15 C 5.743692 6.938873 3.180562 10.374852 6.789090 16 C 4.730736 6.443272 1.300711 8.885527 6.000421 17 C 6.070677 8.069034 2.302828 7.749366 7.382763 18 C 5.265965 7.383824 1.381671 6.857002 6.569297 19 C 8.226227 10.372678 6.488060 1.157424 9.084301 20 C 5.639513 7.873021 2.467409 5.383526 6.861202 21 C 6.543174 8.787725 3.729533 4.825835 7.719437 22 C 7.257159 9.502172 4.874451 3.505135 8.326005 23 C 7.175918 9.386626 5.086507 2.591364 8.154051 24 C 6.359856 8.533606 4.254306 3.505570 7.342403 25 C 5.539184 7.738144 2.876185 4.826946 6.655109 26 C 4.021782 4.375264 4.426477 11.336567 4.656867 27 C 4.393888 4.490325 5.187814 11.513537 4.782448 28 C 5.474271 5.062743 6.533740 12.828757 5.625642 29 C 6.164355 5.512888 7.204711 13.912311 6.295207 30 C 5.905891 5.415575 6.681764 13.775884 6.200022 31 C 4.901781 4.864565 5.356423 12.552762 5.428485 32 H 2.098323 2.151024 6.363347 9.627936 1.081073 33 H 3.229524 2.146008 6.160084 12.258491 3.146860 34 H 3.252150 5.042303 1.918616 8.150434 4.395682 35 H 5.092261 6.131155 3.316610 10.936800 6.147737 36 H 6.945720 8.963571 3.345303 7.701513 8.242253 37 H 6.913965 9.108432 4.065500 5.629633 8.113116 38 H 8.084758 10.307727 5.830567 3.487448 9.120641 39 H 6.615145 8.680828 4.894459 3.488268 7.479070 40 H 5.133529 7.230833 2.532487 5.639868 6.228384 41 H 4.189736 4.565188 4.939102 10.715174 4.592487 42 H 7.109623 6.236670 8.277317 14.914516 7.118020 43 H 6.699412 6.080224 7.437636 14.682659 6.964940 44 H 3.266327 3.954841 4.073391 10.943990 4.121132 45 H 2.528044 4.182863 2.756415 9.188557 3.751835 46 H 5.641802 6.970873 3.005476 9.657309 6.672817 47 H 6.642234 7.926493 3.474435 10.554615 7.748804 48 H 6.090217 6.952533 4.187043 11.338833 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898169 3.918799 2.562606 1.535153 0.000000 16 C 5.462903 2.976889 2.526361 1.506947 2.481668 17 C 7.239468 4.809280 4.825169 3.916769 4.664933 18 C 6.687102 4.391057 4.274785 3.672810 4.350931 19 C 10.359604 8.947402 8.921863 8.919597 9.277985 20 C 7.392680 5.362219 5.284588 4.937097 5.489377 21 C 8.369232 6.395346 6.521603 6.142877 6.775341 22 C 9.241804 7.469170 7.585681 7.340095 7.892948 23 C 9.243498 7.657833 7.619688 7.538486 7.942970 24 C 8.369214 6.821629 6.595834 6.599878 6.886278 25 C 7.401469 5.630770 5.344810 5.240318 5.575390 26 C 3.313430 2.515639 1.525462 2.537343 2.997910 27 C 3.740129 3.584093 2.536407 3.621034 3.662581 28 C 4.397395 4.719192 3.806082 4.763614 4.651699 29 C 4.696390 5.076715 4.348454 5.118536 5.091573 30 C 4.358240 4.386372 3.844265 4.417067 4.633862 31 C 3.668092 3.103797 2.557271 3.122687 3.614676 32 H 3.131557 4.464276 5.221888 6.638354 7.639452 33 H 1.080373 2.860420 3.598940 4.874861 5.922971 34 H 4.404472 2.664630 1.930538 2.481072 3.076177 35 H 4.909191 2.737901 2.163812 1.091708 2.153264 36 H 8.162287 5.770420 5.884709 4.952552 5.661440 37 H 8.609466 6.547585 6.810311 6.305187 7.047555 38 H 10.073454 8.327052 8.544644 8.268867 8.869986 39 H 8.619494 7.278187 6.937794 7.076259 7.229374 40 H 6.861676 5.149943 4.633825 4.619376 4.804975 41 H 4.036902 3.830738 2.733548 3.865126 3.816589 42 H 5.526402 6.123678 5.431264 6.168388 6.054336 43 H 4.998188 5.062709 4.689753 5.088633 5.344589 44 H 2.719628 1.089644 2.184942 2.812684 4.224804 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080930 4.222873 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171148 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542483 4.933608 3.763207 2.452063 2.418972 25 C 4.161133 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761675 10.287698 6.766978 27 C 4.877201 7.243033 6.561267 10.529273 7.377181 28 C 6.126729 8.530427 7.909935 11.864813 8.754482 29 C 6.576019 8.989372 8.553697 12.909122 9.548792 30 C 5.870218 8.219304 7.962841 12.722183 9.092860 31 C 4.531561 6.861882 6.611889 11.478701 7.764401 32 H 6.787052 7.986863 7.085105 8.883314 7.166583 33 H 5.739706 7.646843 7.230631 11.274930 8.085956 34 H 2.439524 4.188743 3.174146 7.094012 3.779780 35 H 2.120371 4.267240 4.332032 9.797816 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820157 2.742005 2.723896 4.581580 2.158339 38 H 6.858708 5.066058 4.644080 2.673057 3.401434 39 H 6.184580 5.870661 4.631904 2.673274 3.401518 40 H 3.784770 4.022193 2.686914 4.590047 2.148122 41 H 4.899602 7.145157 6.289965 9.773822 6.919525 42 H 7.639157 10.054631 9.629207 13.927032 10.618569 43 H 6.511062 8.775822 8.659597 13.610911 9.864589 44 H 3.387159 5.160322 5.010088 9.858308 6.122581 45 H 2.569929 3.956492 3.547404 8.105417 4.479190 46 H 2.769311 4.791212 4.198033 8.597393 5.102092 47 H 2.685093 4.464683 4.392271 9.448332 5.588335 48 H 3.436944 5.698709 5.407159 10.257742 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031453 9.070360 9.025235 7.924654 6.718115 27 C 8.701728 9.608522 9.365068 8.151025 7.068821 28 C 10.081827 10.989908 10.723914 9.488897 8.429775 29 C 10.838671 11.845707 11.705930 10.526276 9.386620 30 C 10.316423 11.422385 11.444675 10.359965 9.132598 31 C 8.962962 10.091719 10.173529 9.140105 7.882074 32 H 7.934970 8.373631 8.096657 7.338567 6.842702 33 H 9.088319 10.046676 10.107755 9.217966 8.169367 34 H 5.104246 5.995074 5.838671 4.726278 3.538427 35 H 6.797011 8.065403 8.393766 7.543025 6.170854 36 H 2.929264 4.246324 5.260328 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262979 9.055525 8.680466 7.413511 6.432208 42 H 11.915369 12.911658 12.743482 11.543391 10.425198 43 H 11.040872 12.198916 12.304759 11.266708 10.006847 44 H 7.076372 8.228564 8.539535 7.771700 6.543265 45 H 5.409817 6.502874 6.797666 6.086093 4.904921 46 H 6.455206 7.444976 7.325337 6.172359 4.940653 47 H 6.782771 7.941751 8.097597 7.136076 5.821956 48 H 7.837317 8.942427 8.944941 7.838047 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625050 5.611878 6.428125 7.187734 7.198969 33 H 3.166894 3.691604 4.096277 4.084719 3.606299 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037547 4.989292 5.046448 4.094395 36 H 7.308992 8.318703 9.600879 10.029836 9.215962 37 H 8.331265 9.142037 10.507927 11.150872 10.504460 38 H 10.045631 10.629554 12.012699 12.838473 12.368666 39 H 8.148553 8.190945 9.476243 10.606174 10.581258 40 H 5.904596 6.138643 7.477516 8.484027 8.322443 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976231 4.040819 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319629 3.649014 4.727630 5.433285 5.217083 47 H 4.007774 4.724215 5.633693 5.956779 5.404697 48 H 2.671909 3.194786 3.927236 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465151 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026284 4.983568 0.000000 35 H 2.828093 7.126637 4.779185 3.483164 0.000000 36 H 7.861195 8.797994 8.573816 5.229433 5.211595 37 H 9.129060 8.396059 9.261351 5.631996 6.806423 38 H 11.022560 9.126367 10.880956 7.017264 8.931441 39 H 9.437241 7.385017 9.495043 5.012497 8.081792 40 H 7.130515 6.481977 7.592249 2.756295 5.633052 41 H 3.363428 5.278291 4.255433 3.182954 4.521415 42 H 3.383810 7.965849 4.849057 6.933383 6.052599 43 H 2.132516 7.984646 4.102607 6.554029 4.562906 44 H 2.800511 5.158917 2.676931 3.644982 2.560708 45 H 4.099163 4.603030 3.783536 2.559560 3.028961 46 H 4.242055 7.415979 6.260371 2.653076 3.060131 47 H 4.428564 8.596704 6.840281 3.880966 2.513986 48 H 3.069156 7.887760 5.750835 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708567 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470144 0.000000 41 H 8.221105 8.814555 10.098922 7.350809 5.456071 42 H 11.091097 12.233122 13.909618 11.582265 9.502340 43 H 9.723641 11.145111 13.113334 11.540815 9.239049 44 H 6.055971 7.086919 9.032319 8.286637 6.107808 45 H 4.864948 5.513113 7.318638 6.655957 4.598933 46 H 5.798742 6.885339 8.468908 6.399656 4.061939 47 H 5.351628 6.963095 8.869816 7.555788 5.164740 48 H 6.691867 8.110822 9.929616 8.105689 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975357 4.514481 0.000000 45 H 4.571324 7.187102 6.069813 1.770076 0.000000 46 H 3.490868 6.386952 6.050408 4.763256 4.411893 47 H 4.893545 6.869832 5.982833 4.908565 4.829300 48 H 3.558077 5.131260 4.544435 4.417568 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724517 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4444795686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000056 0.000021 -0.000020 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 0.000000713 0.000000259 2 9 0.000000300 0.000001185 0.000000715 3 9 -0.000000447 0.000000384 -0.000000050 4 8 -0.000000126 0.000000080 -0.000000154 5 7 0.000000743 -0.000000437 0.000000517 6 7 0.000000604 -0.000000582 0.000000153 7 7 0.000001233 -0.000000623 0.000000553 8 7 -0.000000173 0.000000083 -0.000000158 9 7 -0.000000384 -0.000002144 -0.000001101 10 6 0.000001051 -0.000000589 0.000000128 11 6 0.000000836 -0.000000088 0.000000486 12 6 0.000000597 0.000000467 0.000000377 13 6 -0.000000071 0.000000076 0.000000209 14 6 -0.000000138 0.000000945 0.000000109 15 6 -0.000000749 0.000000753 -0.000000069 16 6 -0.000000147 0.000000380 0.000000170 17 6 -0.000000013 0.000000164 0.000000043 18 6 -0.000000177 0.000000004 -0.000000063 19 6 -0.000000532 -0.000001789 -0.000001060 20 6 -0.000000252 -0.000000520 -0.000000422 21 6 -0.000000084 -0.000000743 -0.000000235 22 6 -0.000000260 -0.000001038 -0.000000481 23 6 -0.000000235 -0.000001387 -0.000000805 24 6 -0.000000473 -0.000001234 -0.000000796 25 6 -0.000000466 -0.000000728 -0.000000600 26 6 0.000000084 0.000000541 0.000000200 27 6 -0.000000285 0.000000348 0.000000135 28 6 -0.000000157 0.000000609 -0.000000072 29 6 -0.000000023 0.000000925 0.000000421 30 6 0.000000078 0.000001171 0.000000627 31 6 0.000000232 0.000000962 0.000000336 32 1 0.000001025 -0.000001224 0.000000166 33 1 0.000000947 0.000000208 0.000000647 34 1 -0.000000165 -0.000000189 -0.000000163 35 1 0.000000008 0.000000937 0.000000411 36 1 -0.000000053 0.000000303 0.000000085 37 1 0.000000119 -0.000000488 -0.000000150 38 1 -0.000000021 -0.000001224 -0.000000520 39 1 -0.000000644 -0.000001365 -0.000000969 40 1 -0.000000530 -0.000000638 -0.000000573 41 1 -0.000000322 0.000000030 -0.000000150 42 1 -0.000000074 0.000001108 0.000000387 43 1 0.000000280 0.000001464 0.000000766 44 1 0.000000674 0.000000456 0.000000656 45 1 0.000000520 0.000000009 0.000000317 46 1 -0.000000770 0.000000571 -0.000000238 47 1 -0.000000761 0.000001103 -0.000000053 48 1 -0.000000682 0.000001049 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 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 0.000000218 RMS 0.000000050 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= -6.37D-12 DEPred=-3.44D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 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 0.00295 0.00307 0.00421 0.00692 Eigenvalues --- 0.00849 0.01014 0.01293 0.01580 0.01651 Eigenvalues --- 0.01836 0.01943 0.02049 0.02126 0.02129 Eigenvalues --- 0.02177 0.02188 0.02218 0.02222 0.02233 Eigenvalues --- 0.02235 0.02239 0.02258 0.02264 0.02283 Eigenvalues --- 0.02294 0.02301 0.02312 0.02341 0.02458 Eigenvalues --- 0.02517 0.02599 0.02832 0.03323 0.04370 Eigenvalues --- 0.04745 0.04947 0.05155 0.05452 0.05532 Eigenvalues --- 0.05610 0.05987 0.06743 0.06977 0.07294 Eigenvalues --- 0.07601 0.08304 0.08560 0.09591 0.12750 Eigenvalues --- 0.15090 0.15601 0.15817 0.15968 0.15986 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16012 Eigenvalues --- 0.16023 0.16103 0.16242 0.17371 0.17410 Eigenvalues --- 0.18701 0.19367 0.21026 0.22021 0.22045 Eigenvalues --- 0.22666 0.23034 0.23192 0.23426 0.23674 Eigenvalues --- 0.24151 0.24439 0.24768 0.24867 0.24984 Eigenvalues --- 0.25006 0.25262 0.25801 0.26222 0.26445 Eigenvalues --- 0.28420 0.29313 0.29575 0.30250 0.31129 Eigenvalues --- 0.32758 0.32962 0.33984 0.34568 0.34661 Eigenvalues --- 0.34709 0.34912 0.34941 0.35144 0.35486 Eigenvalues --- 0.35534 0.35571 0.35593 0.35610 0.35689 Eigenvalues --- 0.35933 0.35948 0.36095 0.36293 0.37029 Eigenvalues --- 0.38770 0.40442 0.40911 0.42600 0.42780 Eigenvalues --- 0.43442 0.44419 0.45837 0.46112 0.46880 Eigenvalues --- 0.47074 0.47274 0.47449 0.48021 0.48078 Eigenvalues --- 0.48595 0.48847 0.49892 0.51663 0.52070 Eigenvalues --- 0.52656 0.53321 0.54069 0.55758 0.60110 Eigenvalues --- 0.64818 0.66997 1.30968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.40312661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30883624D-03 Quartic linear search produced a step of -0.46690. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 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0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 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3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 -0.00000 0.00000 0.01500 D103 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.326342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926448 6.673987 2 9 0 -1.988320 10.819618 2.821632 3 9 0 2.368689 9.374715 -0.053925 4 8 0 1.084359 8.418113 4.470996 5 7 0 1.125701 11.198089 5.088912 6 7 0 2.144360 10.918947 5.933726 7 7 0 2.700500 12.625123 4.565923 8 7 0 -0.492536 7.381483 6.490043 9 7 0 3.769640 4.254582 11.989592 10 6 0 3.060443 11.797957 5.581514 11 6 0 1.478411 12.214608 4.284371 12 6 0 -0.101718 10.427986 5.116296 13 6 0 -0.055005 9.191337 4.180186 14 6 0 -1.351360 8.339601 4.374191 15 6 0 -1.369572 7.118399 3.444120 16 6 0 -1.478636 7.879732 5.803601 17 6 0 -2.193959 7.228448 8.034307 18 6 0 -0.874666 7.012503 7.765521 19 6 0 2.985513 4.722275 11.278229 20 6 0 0.120905 6.429462 8.682178 21 6 0 -0.114483 6.371053 10.060131 22 6 0 0.818264 5.809744 10.914035 23 6 0 2.013884 5.301518 10.396980 24 6 0 2.264317 5.361406 9.023456 25 6 0 1.322300 5.921894 8.177768 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179537 9.294246 1.966891 28 6 0 1.284294 9.733443 0.659014 29 6 0 0.321846 10.524084 0.058195 30 6 0 -0.789951 10.885364 0.808466 31 6 0 -0.892050 10.445697 2.114860 32 1 0 4.019561 11.849465 6.077656 33 1 0 0.822119 12.620306 3.528133 34 1 0 0.911357 7.972165 5.323314 35 1 0 -2.207658 8.975392 4.141064 36 1 0 -2.744237 7.002597 8.934903 37 1 0 -1.027533 6.781810 10.475322 38 1 0 0.628950 5.770588 11.980288 39 1 0 3.191493 4.967118 8.624171 40 1 0 1.510948 5.962908 7.112293 41 1 0 1.954257 8.676504 2.399710 42 1 0 0.442371 10.846400 -0.968795 43 1 0 -1.578162 11.502474 0.394368 44 1 0 -0.929899 11.080880 4.842123 45 1 0 -0.239434 10.104763 6.147352 46 1 0 -0.487773 6.499158 3.616986 47 1 0 -2.260847 6.514991 3.627518 48 1 0 -1.377756 7.428466 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482527 3.870521 5.596292 2.848121 0.000000 6 N 5.978600 5.174364 6.187644 3.085020 1.352515 7 N 7.666102 5.318594 5.658467 4.507755 2.188592 8 N 2.551342 5.245510 7.415059 2.763648 4.375881 9 N 9.341927 12.661173 13.161486 9.004166 10.140123 10 C 7.255845 5.836446 6.173233 4.069583 2.084640 11 C 6.630230 4.012957 5.261027 3.821450 1.343503 12 C 4.118039 2.996352 5.826103 2.421318 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994435 5.875240 2.438906 3.849366 15 C 3.697656 3.803862 5.594808 2.960660 5.057233 16 C 1.734487 4.218394 7.165717 2.938475 4.278416 17 C 1.718345 6.333306 9.531197 4.985966 5.954288 18 C 2.539999 6.338485 8.788807 4.082574 5.355823 19 C 8.187285 11.551217 12.265536 7.975714 9.148918 20 C 3.984752 7.620256 9.489286 4.755736 6.054831 21 C 4.699585 8.700394 10.838923 6.071746 7.039272 22 C 6.072198 9.922839 11.636537 6.956087 7.941086 23 C 6.758094 10.190827 11.222221 6.759768 7.983358 24 C 6.291536 9.291911 9.925542 5.608979 7.130494 25 C 4.977338 7.977223 8.987640 4.475252 6.117019 26 C 5.273797 2.369921 3.620821 2.360742 3.012517 27 C 6.427627 3.618378 2.346115 2.654658 3.657120 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613972 2.350146 4.948672 5.138928 30 C 6.924445 2.343768 3.605938 4.797342 4.699972 31 C 5.611084 1.356890 4.059933 3.683567 3.671838 32 H 8.044522 6.910638 6.815134 4.792801 3.126712 33 H 6.809634 3.411772 5.075123 4.314647 2.133282 34 H 4.117652 4.772267 5.745055 0.977366 3.241523 35 H 2.847756 2.278196 6.220961 3.355115 4.117048 36 H 2.453565 7.246595 10.609806 6.048826 6.882603 37 H 4.423285 8.706663 11.363209 6.571872 7.290635 38 H 6.768759 10.780714 12.682220 7.975353 8.786102 39 H 7.115193 9.734048 9.767972 5.796400 7.455908 40 H 4.919354 7.364936 7.983159 3.631316 5.625798 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991665 6.106262 43 H 7.360820 2.554630 4.506213 5.763783 5.426074 44 H 4.183503 2.295843 6.145158 3.359359 2.073676 45 H 3.538819 3.824923 6.766913 2.721651 2.044321 46 H 4.193404 4.642263 5.468436 2.623609 5.181682 47 H 3.433333 4.387884 6.569904 3.940017 5.961190 48 H 4.592850 3.471634 4.882131 3.367361 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433776 0.000000 9 N 9.150344 11.239212 7.628151 0.000000 10 C 1.317543 1.358377 5.740585 9.923151 0.000000 11 C 2.200591 1.319582 5.666455 11.312921 2.087823 12 C 2.440103 3.603158 3.364684 10.017012 3.477428 13 C 3.301022 4.419558 2.966890 9.999313 4.297000 14 C 4.615760 5.900851 2.476368 10.045215 5.734271 15 C 5.743694 6.938872 3.180574 10.374875 6.789091 16 C 4.730735 6.443273 1.300711 8.885527 6.000420 17 C 6.070687 8.069048 2.302828 7.749366 7.382774 18 C 5.265956 7.383817 1.381671 6.857002 6.569288 19 C 8.226176 10.372622 6.488060 1.157424 9.084242 20 C 5.639489 7.872997 2.467410 5.383526 6.861177 21 C 6.543158 8.787709 3.729533 4.825835 7.719420 22 C 7.257132 9.502144 4.874451 3.505135 8.325975 23 C 7.175874 9.386579 5.086507 2.591364 8.154000 24 C 6.359801 8.533548 4.254307 3.505570 7.342341 25 C 5.539137 7.738097 2.876186 4.826946 6.655058 26 C 4.021786 4.375266 4.426474 11.336558 4.656871 27 C 4.393895 4.490327 5.187811 11.513530 4.782455 28 C 5.474279 5.062746 6.533738 12.828751 5.625650 29 C 6.164361 5.512892 7.204709 13.912303 6.295214 30 C 5.905895 5.415579 6.681762 13.775874 6.200028 31 C 4.901784 4.864569 5.356420 12.552752 5.428489 32 H 2.098323 2.151024 6.363328 9.627860 1.081073 33 H 3.229524 2.146008 6.160072 12.258446 3.146860 34 H 3.252141 5.042291 1.918613 8.150427 4.395671 35 H 5.092260 6.131155 3.316609 10.936797 6.147736 36 H 6.945735 8.963590 3.345303 7.701513 8.242269 37 H 6.913964 9.108432 4.065499 5.629632 8.113115 38 H 8.084737 10.307705 5.830567 3.487448 9.120617 39 H 6.615078 8.680755 4.894460 3.488268 7.478991 40 H 5.133474 7.230778 2.532489 5.639868 6.228324 41 H 4.189745 4.565189 4.939099 10.715169 4.592493 42 H 7.109629 6.236675 8.277316 14.914509 7.118027 43 H 6.699416 6.080228 7.437634 14.682648 6.964945 44 H 3.266327 3.954842 4.073384 10.943963 4.121132 45 H 2.528044 4.182863 2.756402 9.188529 3.751835 46 H 5.641804 6.970870 3.005491 9.657340 6.672817 47 H 6.642234 7.926493 3.474447 10.554644 7.748804 48 H 6.090220 6.952533 4.187053 11.338857 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976893 2.526362 1.506948 2.481667 17 C 7.239483 4.809294 4.825174 3.916770 4.664927 18 C 6.687098 4.391056 4.274785 3.672811 4.350936 19 C 10.359559 8.947376 8.921853 8.919599 9.278007 20 C 7.392662 5.362208 5.284584 4.937099 5.489390 21 C 8.369220 6.395340 6.521601 6.142878 6.775350 22 C 9.241782 7.469158 7.585677 7.340096 7.892961 23 C 9.243459 7.657811 7.619679 7.538488 7.942990 24 C 8.369167 6.821602 6.595823 6.599881 6.886302 25 C 7.401430 5.630746 5.344799 5.240320 5.575411 26 C 3.313430 2.515640 1.525462 2.537343 2.997908 27 C 3.740127 3.584094 2.536407 3.621033 3.662577 28 C 4.397395 4.719193 3.806082 4.763613 4.651696 29 C 4.696390 5.076714 4.348454 5.118536 5.091570 30 C 4.358241 4.386371 3.844265 4.417067 4.633860 31 C 3.668093 3.103796 2.557271 3.122688 3.614674 32 H 3.131557 4.464276 5.221889 6.638353 7.639454 33 H 1.080373 2.860419 3.598937 4.874860 5.922968 34 H 4.404461 2.664627 1.930537 2.481075 3.076186 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162307 5.770438 5.884715 4.952552 5.661431 37 H 8.609467 6.547587 6.810313 6.305187 7.047559 38 H 10.073437 8.327042 8.544642 8.268867 8.869997 39 H 8.619434 7.278154 6.937779 7.076263 7.229402 40 H 6.861630 5.149915 4.633811 4.619381 4.805002 41 H 4.036900 3.830739 2.733548 3.865124 3.816585 42 H 5.526402 6.123678 5.431264 6.168388 6.054333 43 H 4.998190 5.062708 4.689753 5.088634 5.344587 44 H 2.719629 1.089644 2.184942 2.812686 4.224805 45 H 3.297443 1.089273 2.176718 2.737933 4.183664 46 H 6.080926 4.222874 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287690 6.766975 27 C 4.877200 7.243034 6.561266 10.529267 7.377179 28 C 6.126729 8.530428 7.909935 11.864808 8.754480 29 C 6.576019 8.989375 8.553696 12.909115 9.548790 30 C 5.870220 8.219310 7.962841 12.722174 9.092857 31 C 4.531563 6.861888 6.611890 11.478692 7.764398 32 H 6.787051 7.986872 7.085093 8.883245 7.166553 33 H 5.739709 7.646860 7.230628 11.274890 8.085940 34 H 2.439526 4.188746 3.174146 7.094005 3.779777 35 H 2.120371 4.267241 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820156 2.742005 2.723896 4.581580 2.158339 38 H 6.858708 5.066058 4.644080 2.673057 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784772 4.022194 2.686915 4.590047 2.148123 41 H 4.899600 7.145156 6.289963 9.773817 6.919522 42 H 7.639158 10.054634 9.629207 13.927026 10.618567 43 H 6.511065 8.775829 8.659598 13.610902 9.864587 44 H 3.387167 5.160341 5.010090 9.858283 6.122573 45 H 2.569932 3.956509 3.547403 8.105390 4.479177 46 H 2.769311 4.791207 4.198042 8.597422 5.102109 47 H 2.685091 4.464671 4.392276 9.448360 5.588349 48 H 3.436944 5.698703 5.407164 10.257764 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070356 9.025228 7.924645 6.718107 27 C 8.701728 9.608520 9.365063 8.151017 7.068814 28 C 10.081827 10.989907 10.723910 9.488890 8.429769 29 C 10.838670 11.845704 11.705925 10.526269 9.386614 30 C 10.316421 11.422382 11.444668 10.359957 9.132592 31 C 8.962960 10.091715 10.173521 9.140096 7.882067 32 H 7.934949 8.373596 8.096599 7.338496 6.842645 33 H 9.088309 10.046657 10.107721 9.217924 8.169333 34 H 5.104247 5.995073 5.838665 4.726268 3.538417 35 H 6.797008 8.065400 8.393763 7.543024 6.170853 36 H 2.929265 4.246325 5.260328 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262980 9.055525 8.680462 7.413503 6.432200 42 H 11.915369 12.911656 12.743477 11.543384 10.425193 43 H 11.040870 12.198911 12.304751 11.266699 10.006841 44 H 7.076367 8.228552 8.539515 7.771675 6.543245 45 H 5.409810 6.502860 6.797643 6.086064 4.904895 46 H 6.455221 7.444995 7.325364 6.172390 4.940681 47 H 6.782780 7.941765 8.097621 7.136107 5.821983 48 H 7.837326 8.942440 8.944961 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625055 5.611886 6.428135 7.187743 7.198976 33 H 3.166890 3.691598 4.096270 4.084714 3.606297 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308997 8.318704 9.600881 10.029840 9.215969 37 H 8.331266 9.142040 10.507930 11.150874 10.504461 38 H 10.045629 10.629554 12.012699 12.838471 12.368663 39 H 8.148540 8.190933 9.476234 10.606164 10.581247 40 H 5.904586 6.138632 7.477507 8.484020 8.322436 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976229 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319624 3.649007 4.727623 5.433278 5.217078 47 H 4.007773 4.724212 5.633690 5.956777 5.404696 48 H 2.671908 3.194786 3.927234 4.236242 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026273 4.983558 0.000000 35 H 2.828095 7.126636 4.779187 3.483165 0.000000 36 H 7.861203 8.798008 8.573838 5.229436 5.211595 37 H 9.129060 8.396056 9.261354 5.632000 6.806418 38 H 11.022556 9.126338 10.880941 7.017264 8.931436 39 H 9.437229 7.384927 9.494990 5.012484 8.081792 40 H 7.130507 6.481911 7.592209 2.756278 5.633054 41 H 3.363428 5.278300 4.255425 3.182954 4.521415 42 H 3.383810 7.965858 4.849052 6.933384 6.052602 43 H 2.132515 7.984653 4.102607 6.554029 4.562909 44 H 2.800509 5.158916 2.676932 3.644979 2.560709 45 H 4.099162 4.603029 3.783537 2.559557 3.028956 46 H 4.242050 7.415979 6.260364 2.653087 3.060131 47 H 4.428564 8.596704 6.840279 3.880974 2.513987 48 H 3.069154 7.887764 5.750831 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317048 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814559 10.098924 7.350797 5.456058 42 H 11.091101 12.233124 13.909616 11.582255 9.502333 43 H 9.723649 11.145111 13.113330 11.540804 9.239043 44 H 6.055994 7.086922 9.032309 8.286607 6.107785 45 H 4.864968 5.513116 7.318628 6.655922 4.598903 46 H 5.798734 6.885348 8.468926 6.399692 4.061973 47 H 5.351613 6.963095 8.869828 7.555824 5.164774 48 H 6.691858 8.110825 9.929627 8.105718 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490861 6.386945 6.050404 4.763257 4.411895 47 H 4.893542 6.869831 5.982833 4.908567 4.829300 48 H 3.558077 5.131258 4.544432 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448521406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000024 -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000033 0.000000845 0.000000318 2 9 0.000000330 0.000001143 0.000000690 3 9 -0.000000399 0.000000401 -0.000000083 4 8 -0.000000173 -0.000000024 -0.000000073 5 7 0.000000756 -0.000000103 0.000000254 6 7 0.000000828 -0.000000668 0.000000319 7 7 0.000000965 -0.000000527 0.000000380 8 7 -0.000000221 -0.000000096 -0.000000174 9 7 -0.000000382 -0.000002244 -0.000001084 10 6 0.000000939 -0.000000832 0.000000297 11 6 0.000000973 -0.000000035 0.000000504 12 6 0.000000448 0.000000124 0.000000375 13 6 0.000000081 0.000000341 0.000000172 14 6 -0.000000200 0.000000664 0.000000177 15 6 -0.000000631 0.000000848 -0.000000055 16 6 -0.000000197 0.000000489 0.000000066 17 6 -0.000000076 0.000000332 0.000000076 18 6 -0.000000190 -0.000000054 -0.000000072 19 6 -0.000000696 -0.000001611 -0.000001242 20 6 -0.000000222 -0.000000495 -0.000000365 21 6 -0.000000052 -0.000000674 -0.000000269 22 6 0.000000019 -0.000001144 -0.000000576 23 6 -0.000000291 -0.000001410 -0.000000681 24 6 -0.000000534 -0.000001255 -0.000000639 25 6 -0.000000389 -0.000000809 -0.000000583 26 6 -0.000000003 0.000000556 0.000000236 27 6 -0.000000182 0.000000402 0.000000039 28 6 -0.000000213 0.000000576 0.000000106 29 6 -0.000000057 0.000000958 0.000000354 30 6 0.000000126 0.000001142 0.000000533 31 6 0.000000201 0.000000921 0.000000483 32 1 0.000001039 -0.000001174 0.000000164 33 1 0.000000994 0.000000168 0.000000705 34 1 -0.000000183 -0.000000133 -0.000000211 35 1 -0.000000030 0.000000951 0.000000375 36 1 -0.000000021 0.000000314 0.000000110 37 1 0.000000098 -0.000000437 -0.000000144 38 1 -0.000000022 -0.000001197 -0.000000550 39 1 -0.000000700 -0.000001424 -0.000000983 40 1 -0.000000566 -0.000000657 -0.000000604 41 1 -0.000000313 0.000000091 -0.000000161 42 1 -0.000000091 0.000001102 0.000000397 43 1 0.000000250 0.000001435 0.000000747 44 1 0.000000679 0.000000469 0.000000610 45 1 0.000000553 0.000000054 0.000000357 46 1 -0.000000805 0.000000565 -0.000000257 47 1 -0.000000793 0.000001080 -0.000000053 48 1 -0.000000678 0.000001031 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 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 0.000000526 RMS 0.000000092 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= -9.09D-12 DEPred=-1.33D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00265 0.00346 0.00423 0.00635 Eigenvalues --- 0.00850 0.00986 0.01299 0.01533 0.01660 Eigenvalues --- 0.01828 0.01953 0.02080 0.02126 0.02128 Eigenvalues --- 0.02177 0.02188 0.02219 0.02219 0.02231 Eigenvalues --- 0.02237 0.02243 0.02264 0.02265 0.02278 Eigenvalues --- 0.02290 0.02300 0.02314 0.02332 0.02448 Eigenvalues --- 0.02516 0.02646 0.02834 0.03381 0.04342 Eigenvalues --- 0.04725 0.05025 0.05154 0.05493 0.05533 Eigenvalues --- 0.05613 0.06004 0.06760 0.06904 0.07033 Eigenvalues --- 0.07348 0.08475 0.08557 0.09580 0.12763 Eigenvalues --- 0.15071 0.15664 0.15819 0.15966 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16015 Eigenvalues --- 0.16026 0.16113 0.16252 0.17373 0.17419 Eigenvalues --- 0.18879 0.19429 0.20681 0.22022 0.22079 Eigenvalues --- 0.22438 0.23033 0.23284 0.23396 0.23673 Eigenvalues --- 0.24145 0.24423 0.24732 0.24882 0.24987 Eigenvalues --- 0.25004 0.25281 0.25794 0.26246 0.26652 Eigenvalues --- 0.28441 0.29443 0.29583 0.30252 0.31240 Eigenvalues --- 0.32916 0.33049 0.34007 0.34566 0.34660 Eigenvalues --- 0.34709 0.34937 0.35025 0.35279 0.35483 Eigenvalues --- 0.35541 0.35570 0.35601 0.35609 0.35691 Eigenvalues --- 0.35941 0.36018 0.36092 0.36298 0.37039 Eigenvalues --- 0.39113 0.40697 0.40925 0.42529 0.42802 Eigenvalues --- 0.43431 0.44431 0.46001 0.46114 0.46867 Eigenvalues --- 0.47088 0.47315 0.47451 0.48001 0.48255 Eigenvalues --- 0.48580 0.48991 0.50183 0.51650 0.52009 Eigenvalues --- 0.52695 0.53351 0.54103 0.55797 0.60109 Eigenvalues --- 0.64694 0.67018 1.31164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.26237953D-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: 0.27542 0.72458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 0.00000 1.86997 A24 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.046152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926464 6.673991 2 9 0 -1.988322 10.819613 2.821629 3 9 0 2.368695 9.374721 -0.053921 4 8 0 1.084361 8.418117 4.470999 5 7 0 1.125693 11.198092 5.088914 6 7 0 2.144349 10.918955 5.933733 7 7 0 2.700490 12.625130 4.565928 8 7 0 -0.492536 7.381476 6.490039 9 7 0 3.769639 4.254571 11.989585 10 6 0 3.060431 11.797968 5.581523 11 6 0 1.478403 12.214611 4.284372 12 6 0 -0.101724 10.427986 5.116296 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351358 8.339596 4.374189 15 6 0 -1.369562 7.118392 3.444120 16 6 0 -1.478635 7.879731 5.803599 17 6 0 -2.193955 7.228464 8.034312 18 6 0 -0.874664 7.012506 7.765521 19 6 0 2.985512 4.722266 11.278223 20 6 0 0.120906 6.429461 8.682176 21 6 0 -0.114471 6.371073 10.060132 22 6 0 0.818275 5.809761 10.914035 23 6 0 2.013884 5.301511 10.396976 24 6 0 2.264305 5.361379 9.023449 25 6 0 1.322289 5.921869 8.177762 26 6 0 0.070373 9.649148 2.730455 27 6 0 1.179540 9.294249 1.966893 28 6 0 1.284298 9.733446 0.659016 29 6 0 0.321850 10.524086 0.058196 30 6 0 -0.789950 10.885363 0.808465 31 6 0 -0.892050 10.445695 2.114859 32 1 0 4.019547 11.849480 6.077668 33 1 0 0.822113 12.620304 3.528130 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207658 8.975384 4.141058 36 1 0 -2.744230 7.002622 8.934911 37 1 0 -1.027511 6.781849 10.475326 38 1 0 0.628971 5.770621 11.980290 39 1 0 3.191472 4.967071 8.624161 40 1 0 1.510928 5.962868 7.112285 41 1 0 1.954261 8.676508 2.399713 42 1 0 0.442375 10.846403 -0.968793 43 1 0 -1.578162 11.502471 0.394366 44 1 0 -0.929906 11.080877 4.842122 45 1 0 -0.239440 10.104762 6.147351 46 1 0 -0.487762 6.499154 3.616991 47 1 0 -2.260836 6.514982 3.627515 48 1 0 -1.377743 7.428457 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482510 3.870519 5.596292 2.848120 0.000000 6 N 5.978582 5.174364 6.187648 3.085022 1.352515 7 N 7.666084 5.318593 5.658466 4.507754 2.188592 8 N 2.551342 5.245512 7.415058 2.763649 4.375886 9 N 9.341927 12.661173 13.161482 9.004164 10.140128 10 C 7.255827 5.836446 6.173236 4.069583 2.084640 11 C 6.630214 4.012956 5.261024 3.821448 1.343503 12 C 4.118022 2.996351 5.826103 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438906 3.849366 15 C 3.697667 3.803866 5.594809 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278414 17 C 1.718345 6.333300 9.531196 4.985963 5.954274 18 C 2.539999 6.338483 8.788806 4.082573 5.355818 19 C 8.187285 11.551218 12.265532 7.975713 9.148923 20 C 3.984752 7.620255 9.489284 4.755735 6.054831 21 C 4.699586 8.700388 10.838915 6.071738 7.039256 22 C 6.072198 9.922835 11.636529 6.956080 7.941074 23 C 6.758094 10.190828 11.222218 6.759767 7.983362 24 C 6.291535 9.291917 9.925546 5.608986 7.130514 25 C 4.977337 7.977230 8.987644 4.475260 6.117038 26 C 5.273792 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948672 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699971 31 C 5.611079 1.356890 4.059933 3.683567 3.671838 32 H 8.044504 6.910638 6.815139 4.792802 3.126712 33 H 6.809619 3.411770 5.075116 4.314643 2.133282 34 H 4.117649 4.772267 5.745054 0.977366 3.241527 35 H 2.847755 2.278197 6.220959 3.355115 4.117050 36 H 2.453565 7.246587 10.609805 6.048822 6.882584 37 H 4.423286 8.706651 11.363197 6.571859 7.290606 38 H 6.768760 10.780706 12.682208 7.975342 8.786082 39 H 7.115192 9.734058 9.767980 5.796412 7.455940 40 H 4.919353 7.364947 7.983170 3.631336 5.625834 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991665 6.106261 43 H 7.360816 2.554630 4.506213 5.763783 5.426072 44 H 4.183485 2.295843 6.145159 3.359359 2.073677 45 H 3.538800 3.824922 6.766912 2.721650 2.044321 46 H 4.193414 4.642267 5.468439 2.623608 5.181681 47 H 3.433351 4.387888 6.569904 3.940016 5.961190 48 H 4.592861 3.471640 4.882130 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447067 6.433780 0.000000 9 N 9.150351 11.239218 7.628151 0.000000 10 C 1.317543 1.358377 5.740590 9.923158 0.000000 11 C 2.200591 1.319582 5.666459 11.312926 2.087823 12 C 2.440103 3.603158 3.364688 10.017016 3.477428 13 C 3.301024 4.419558 2.966892 9.999313 4.297001 14 C 4.615761 5.900851 2.476367 10.045213 5.734272 15 C 5.743695 6.938871 3.180567 10.374865 6.789091 16 C 4.730734 6.443270 1.300711 8.885527 6.000418 17 C 6.070670 8.069032 2.302828 7.749366 7.382757 18 C 5.265951 7.383812 1.381671 6.857002 6.569282 19 C 8.226182 10.372627 6.488060 1.157424 9.084248 20 C 5.639488 7.872996 2.467409 5.383526 6.861175 21 C 6.543139 8.787691 3.729532 4.825835 7.719399 22 C 7.257117 9.502129 4.874450 3.505135 8.325958 23 C 7.175878 9.386583 5.086507 2.591364 8.154005 24 C 6.359826 8.533571 4.254307 3.505570 7.342367 25 C 5.539162 7.738119 2.876187 4.826946 6.655083 26 C 4.021789 4.375265 4.426475 11.336557 4.656873 27 C 4.393899 4.490327 5.187811 11.513528 4.782458 28 C 5.474282 5.062746 6.533738 12.828748 5.625653 29 C 6.164363 5.512891 7.204709 13.912301 6.295216 30 C 5.905896 5.415578 6.681763 13.775873 6.200028 31 C 4.901785 4.864568 5.356421 12.552751 5.428490 32 H 2.098323 2.151024 6.363333 9.627868 1.081073 33 H 3.229524 2.146008 6.160075 12.258451 3.146860 34 H 3.252148 5.042294 1.918614 8.150427 4.395676 35 H 5.092262 6.131157 3.316609 10.936797 6.147738 36 H 6.945714 8.963570 3.345303 7.701513 8.242247 37 H 6.913929 9.108398 4.065497 5.629632 8.113078 38 H 8.084712 10.307679 5.830565 3.487448 9.120588 39 H 6.615118 8.680794 4.894461 3.488268 7.479035 40 H 5.133518 7.230817 2.532490 5.639868 6.228369 41 H 4.189750 4.565190 4.939098 10.715166 4.592498 42 H 7.109631 6.236673 8.277316 14.914506 7.118029 43 H 6.699416 6.080226 7.437635 14.682647 6.964945 44 H 3.266326 3.954843 4.073388 10.943967 4.121131 45 H 2.528042 4.182863 2.756407 9.188533 3.751833 46 H 5.641804 6.970869 3.005482 9.657326 6.672817 47 H 6.642235 7.926492 3.474441 10.554634 7.748804 48 H 6.090221 6.952533 4.187047 11.338846 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976890 2.526361 1.506948 2.481668 17 C 7.239469 4.809281 4.825169 3.916770 4.664933 18 C 6.687093 4.391052 4.274782 3.672811 4.350935 19 C 10.359563 8.947380 8.921853 8.919597 9.277998 20 C 7.392661 5.362208 5.284583 4.937098 5.489385 21 C 8.369204 6.395328 6.521593 6.142876 6.775348 22 C 9.241770 7.469149 7.585670 7.340093 7.892957 23 C 9.243463 7.657814 7.619679 7.538486 7.942981 24 C 8.369186 6.821616 6.595829 6.599880 6.886290 25 C 7.401449 5.630761 5.344807 5.240320 5.575400 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740125 3.584094 2.536407 3.621033 3.662577 28 C 4.397392 4.719193 3.806082 4.763613 4.651697 29 C 4.696387 5.076714 4.348454 5.118537 5.091572 30 C 4.358239 4.386371 3.844265 4.417068 4.633864 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638355 7.639454 33 H 1.080373 2.860420 3.598935 4.874859 5.922966 34 H 4.404463 2.664630 1.930538 2.481073 3.076180 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770422 5.884709 4.952553 5.661439 37 H 8.609438 6.547565 6.810300 6.305183 7.047561 38 H 10.073415 8.327027 8.544632 8.268864 8.869995 39 H 8.619466 7.278176 6.937791 7.076263 7.229387 40 H 6.861664 5.149941 4.633827 4.619382 4.804986 41 H 4.036898 3.830740 2.733548 3.865123 3.816583 42 H 5.526400 6.123677 5.431264 6.168389 6.054336 43 H 4.998187 5.062708 4.689753 5.088635 5.344592 44 H 2.719631 1.089644 2.184942 2.812686 4.224807 45 H 3.297444 1.089273 2.176718 2.737934 4.183663 46 H 6.080925 4.222873 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287689 6.766973 27 C 4.877199 7.243031 6.561264 10.529265 7.377177 28 C 6.126728 8.530426 7.909933 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219306 7.962840 12.722173 9.092857 31 C 4.531562 6.861884 6.611888 11.478691 7.764397 32 H 6.787049 7.986854 7.085088 8.883252 7.166552 33 H 5.739707 7.646847 7.230624 11.274894 8.085940 34 H 2.439525 4.188742 3.174144 7.094005 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858707 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022192 2.686914 4.590047 2.148122 41 H 4.899599 7.145154 6.289961 9.773814 6.919520 42 H 7.639158 10.054632 9.629206 13.927024 10.618565 43 H 6.511064 8.775825 8.659597 13.610901 9.864586 44 H 3.387164 5.160327 5.010085 9.858287 6.122572 45 H 2.569929 3.956493 3.547398 8.105394 4.479177 46 H 2.769311 4.791212 4.198038 8.597409 5.102101 47 H 2.685092 4.464682 4.392276 9.448350 5.588346 48 H 3.436944 5.698709 5.407162 10.257753 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070350 9.025227 7.924650 6.718114 27 C 8.701720 9.608513 9.365061 8.151022 7.068819 28 C 10.081819 10.989900 10.723908 9.488895 8.429774 29 C 10.838663 11.845698 11.705923 10.526274 9.386619 30 C 10.316415 11.422376 11.444667 10.359962 9.132598 31 C 8.962953 10.091709 10.173521 9.140102 7.882073 32 H 7.934926 8.373577 8.096604 7.338525 6.842672 33 H 9.088296 10.046647 10.107724 9.217941 8.169349 34 H 5.104240 5.995067 5.838664 4.726274 3.538424 35 H 6.797007 8.065399 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055517 8.680459 7.413507 6.432206 42 H 11.915362 12.911649 12.743475 11.543389 10.425198 43 H 11.040863 12.198906 12.304751 11.266705 10.006846 44 H 7.076356 8.228544 8.539518 7.771688 6.543258 45 H 5.409797 6.502851 6.797646 6.086079 4.904911 46 H 6.455216 7.444989 7.325352 6.172373 4.940665 47 H 6.782783 7.941765 8.097613 7.136091 5.821968 48 H 7.837323 8.942435 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625058 5.611891 6.428139 7.187745 7.198978 33 H 3.166886 3.691592 4.096264 4.084708 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308992 8.318701 9.600879 10.029837 9.215964 37 H 8.331254 9.142027 10.507918 11.150862 10.504450 38 H 10.045619 10.629543 12.012688 12.838461 12.368653 39 H 8.148551 8.190943 9.476243 10.606173 10.581256 40 H 5.904599 6.138645 7.477519 8.484031 8.322447 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423661 46 H 3.319627 3.649010 4.727627 5.433283 5.217083 47 H 4.007773 4.724211 5.633691 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026279 4.983558 0.000000 35 H 2.828095 7.126638 4.779188 3.483164 0.000000 36 H 7.861197 8.797985 8.573822 5.229432 5.211595 37 H 9.129048 8.396015 9.261328 5.631989 6.806416 38 H 11.022547 9.126306 10.880922 7.017255 8.931435 39 H 9.437239 7.384976 9.495018 5.012495 8.081794 40 H 7.130519 6.481959 7.592238 2.756297 5.633056 41 H 3.363428 5.278306 4.255421 3.182952 4.521413 42 H 3.383810 7.965861 4.849046 6.933383 6.052600 43 H 2.132515 7.984653 4.102602 6.554029 4.562909 44 H 2.800509 5.158916 2.676935 3.644982 2.560711 45 H 4.099162 4.603028 3.783539 2.559560 3.028959 46 H 4.242055 7.415979 6.260363 2.653079 3.060131 47 H 4.428567 8.596704 6.840278 3.880968 2.513987 48 H 3.069159 7.887765 5.750829 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814546 10.098912 7.350807 5.456072 42 H 11.091098 12.233112 13.909606 11.582264 9.502344 43 H 9.723645 11.145100 13.113321 11.540814 9.239053 44 H 6.055976 7.086900 9.032295 8.286627 6.107808 45 H 4.864949 5.513091 7.318612 6.655945 4.598931 46 H 5.798742 6.885348 8.468921 6.399671 4.061951 47 H 5.351627 6.963105 8.869831 7.555803 5.164751 48 H 6.691866 8.110826 9.929624 8.105702 5.719943 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975356 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490861 6.386951 6.050410 4.763257 4.411893 47 H 4.893540 6.869833 5.982837 4.908568 4.829300 48 H 3.558072 5.131261 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450974837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3273 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 0.000000747 0.000000318 2 9 0.000000348 0.000001149 0.000000692 3 9 -0.000000389 0.000000372 -0.000000105 4 8 -0.000000150 -0.000000065 -0.000000112 5 7 0.000000742 -0.000000138 0.000000423 6 7 0.000000731 -0.000000633 0.000000198 7 7 0.000001105 -0.000000482 0.000000457 8 7 -0.000000263 0.000000153 -0.000000130 9 7 -0.000000468 -0.000002158 -0.000001156 10 6 0.000000946 -0.000000831 0.000000219 11 6 0.000000884 -0.000000213 0.000000517 12 6 0.000000578 0.000000233 0.000000377 13 6 -0.000000000 0.000000321 0.000000178 14 6 -0.000000151 0.000000657 0.000000124 15 6 -0.000000654 0.000000844 -0.000000072 16 6 0.000000073 0.000000436 0.000000181 17 6 -0.000000038 0.000000271 0.000000087 18 6 -0.000000197 -0.000000090 -0.000000110 19 6 -0.000000430 -0.000001777 -0.000001017 20 6 -0.000000229 -0.000000507 -0.000000382 21 6 -0.000000065 -0.000000660 -0.000000329 22 6 -0.000000147 -0.000001119 -0.000000552 23 6 -0.000000322 -0.000001377 -0.000000746 24 6 -0.000000490 -0.000001163 -0.000000770 25 6 -0.000000474 -0.000000778 -0.000000569 26 6 0.000000016 0.000000568 0.000000229 27 6 -0.000000171 0.000000370 0.000000024 28 6 -0.000000274 0.000000595 0.000000110 29 6 -0.000000035 0.000000953 0.000000357 30 6 0.000000137 0.000001160 0.000000539 31 6 0.000000166 0.000000929 0.000000466 32 1 0.000001048 -0.000001187 0.000000162 33 1 0.000000970 0.000000217 0.000000670 34 1 -0.000000201 -0.000000130 -0.000000146 35 1 -0.000000019 0.000000982 0.000000387 36 1 -0.000000047 0.000000262 0.000000102 37 1 0.000000064 -0.000000505 -0.000000146 38 1 -0.000000038 -0.000001246 -0.000000529 39 1 -0.000000663 -0.000001385 -0.000000972 40 1 -0.000000539 -0.000000632 -0.000000599 41 1 -0.000000326 0.000000077 -0.000000171 42 1 -0.000000088 0.000001108 0.000000400 43 1 0.000000264 0.000001455 0.000000754 44 1 0.000000668 0.000000474 0.000000593 45 1 0.000000532 0.000000047 0.000000344 46 1 -0.000000809 0.000000576 -0.000000257 47 1 -0.000000805 0.000001081 -0.000000042 48 1 -0.000000680 0.000001038 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 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 0.000000108 RMS 0.000000023 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= 2.27D-12 DEPred=-3.05D-11 R=-7.46D-02 Trust test=-7.46D-02 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00275 0.00302 0.00422 0.00665 Eigenvalues --- 0.00851 0.01008 0.01300 0.01557 0.01650 Eigenvalues --- 0.01831 0.01945 0.02095 0.02122 0.02126 Eigenvalues --- 0.02177 0.02189 0.02218 0.02220 0.02232 Eigenvalues --- 0.02238 0.02240 0.02260 0.02264 0.02284 Eigenvalues --- 0.02292 0.02302 0.02314 0.02329 0.02468 Eigenvalues --- 0.02516 0.02615 0.02827 0.03336 0.04356 Eigenvalues --- 0.04734 0.04950 0.05152 0.05455 0.05521 Eigenvalues --- 0.05607 0.06000 0.06750 0.06925 0.07103 Eigenvalues --- 0.07342 0.08298 0.08581 0.09577 0.12734 Eigenvalues --- 0.14842 0.15608 0.15779 0.15968 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16012 Eigenvalues --- 0.16024 0.16099 0.16213 0.17178 0.17395 Eigenvalues --- 0.18692 0.19352 0.21252 0.22021 0.22032 Eigenvalues --- 0.22573 0.23036 0.23226 0.23406 0.23682 Eigenvalues --- 0.24151 0.24509 0.24828 0.24880 0.24996 Eigenvalues --- 0.25036 0.25295 0.25807 0.26216 0.26407 Eigenvalues --- 0.28477 0.29376 0.29519 0.30237 0.31208 Eigenvalues --- 0.32810 0.32962 0.34013 0.34547 0.34641 Eigenvalues --- 0.34709 0.34924 0.34955 0.35214 0.35481 Eigenvalues --- 0.35535 0.35571 0.35593 0.35608 0.35689 Eigenvalues --- 0.35917 0.35979 0.36093 0.36301 0.37133 Eigenvalues --- 0.38905 0.40392 0.40807 0.42604 0.42780 Eigenvalues --- 0.43447 0.44481 0.45817 0.46112 0.46891 Eigenvalues --- 0.47051 0.47277 0.47424 0.47959 0.48134 Eigenvalues --- 0.48543 0.48740 0.49771 0.51627 0.52031 Eigenvalues --- 0.52653 0.53296 0.54087 0.55779 0.60075 Eigenvalues --- 0.64908 0.67018 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.79237922D-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= 2.28132321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.139745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926445 6.673984 2 9 0 -1.988320 10.819620 2.821635 3 9 0 2.368686 9.374718 -0.053928 4 8 0 1.084359 8.418111 4.470994 5 7 0 1.125701 11.198085 5.088915 6 7 0 2.144358 10.918940 5.933732 7 7 0 2.700504 12.625116 4.565931 8 7 0 -0.492536 7.381480 6.490040 9 7 0 3.769644 4.254595 11.989594 10 6 0 3.060442 11.797950 5.581522 11 6 0 1.478414 12.214603 4.284375 12 6 0 -0.101719 10.427983 5.116296 13 6 0 -0.055006 9.191335 4.180185 14 6 0 -1.351360 8.339598 4.374189 15 6 0 -1.369571 7.118397 3.444117 16 6 0 -1.478636 7.879729 5.803599 17 6 0 -2.193960 7.228445 8.034305 18 6 0 -0.874667 7.012501 7.765519 19 6 0 2.985515 4.722285 11.278230 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114480 6.371061 10.060130 22 6 0 0.818267 5.809755 10.914036 23 6 0 2.013886 5.301524 10.396980 24 6 0 2.264315 5.361404 9.023456 25 6 0 1.322297 5.921888 8.177766 26 6 0 0.070371 9.649148 2.730454 27 6 0 1.179535 9.294247 1.966889 28 6 0 1.284292 9.733446 0.659012 29 6 0 0.321845 10.524089 0.058195 30 6 0 -0.789951 10.885369 0.808468 31 6 0 -0.892050 10.445699 2.114862 32 1 0 4.019560 11.849456 6.077666 33 1 0 0.822125 12.620302 3.528136 34 1 0 0.911356 7.972162 5.323311 35 1 0 -2.207659 8.975390 4.141062 36 1 0 -2.744237 7.002595 8.934901 37 1 0 -1.027528 6.781822 10.475321 38 1 0 0.628957 5.770606 11.980289 39 1 0 3.191490 4.967111 8.624171 40 1 0 1.510943 5.962896 7.112291 41 1 0 1.954255 8.676503 2.399706 42 1 0 0.442369 10.846408 -0.968793 43 1 0 -1.578162 11.502481 0.394372 44 1 0 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6.333305 9.531198 4.985966 5.954284 18 C 2.539999 6.338483 8.788808 4.082574 5.355818 19 C 8.187284 11.551213 12.265537 7.975712 9.148907 20 C 3.984752 7.620254 9.489287 4.755736 6.054825 21 C 4.699585 8.700389 10.838922 6.071743 7.039260 22 C 6.072198 9.922834 11.636536 6.956085 7.941073 23 C 6.758094 10.190824 11.222222 6.759767 7.983348 24 C 6.291536 9.291911 9.925546 5.608981 7.130490 25 C 4.977337 7.977224 8.987644 4.475254 6.117017 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654659 3.657122 28 C 7.590387 4.070221 1.346432 4.037485 4.668443 29 C 7.836244 3.613973 2.350146 4.948673 5.138930 30 C 6.924445 2.343768 3.605938 4.797342 4.699973 31 C 5.611083 1.356890 4.059933 3.683567 3.671839 32 H 8.044517 6.910638 6.815141 4.792799 3.126712 33 H 6.809634 3.411773 5.075120 4.314644 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241521 35 H 2.847756 2.278197 6.220960 3.355115 4.117048 36 H 2.453565 7.246593 10.609806 6.048826 6.882598 37 H 4.423285 8.706655 11.363207 6.571868 7.290620 38 H 6.768759 10.780706 12.682218 7.975349 8.786086 39 H 7.115193 9.734050 9.767978 5.796403 7.455907 40 H 4.919354 7.364940 7.983166 3.631323 5.625803 41 H 6.569715 4.507202 2.584488 2.261354 3.778455 42 H 8.867836 4.502923 2.591051 5.991666 6.106264 43 H 7.360820 2.554630 4.506214 5.763784 5.426074 44 H 4.183503 2.295841 6.145157 3.359359 2.073677 45 H 3.538816 3.824920 6.766914 2.721651 2.044321 46 H 4.193404 4.642266 5.468437 2.623609 5.181681 47 H 3.433335 4.387887 6.569903 3.940017 5.961190 48 H 4.592851 3.471638 4.882130 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433772 0.000000 9 N 9.150329 11.239193 7.628151 0.000000 10 C 1.317543 1.358377 5.740580 9.923132 0.000000 11 C 2.200591 1.319582 5.666452 11.312907 2.087823 12 C 2.440103 3.603158 3.364683 10.017005 3.477428 13 C 3.301022 4.419557 2.966890 9.999311 4.296999 14 C 4.615758 5.900850 2.476368 10.045215 5.734270 15 C 5.743693 6.938871 3.180574 10.374877 6.789089 16 C 4.730732 6.443271 1.300710 8.885527 6.000417 17 C 6.070680 8.069043 2.302828 7.749366 7.382767 18 C 5.265949 7.383811 1.381671 6.857002 6.569280 19 C 8.226162 10.372605 6.488060 1.157424 9.084224 20 C 5.639479 7.872989 2.467410 5.383526 6.861166 21 C 6.543142 8.787694 3.729533 4.825835 7.719402 22 C 7.257115 9.502126 4.874450 3.505135 8.325955 23 C 7.175860 9.386564 5.086507 2.591364 8.153984 24 C 6.359795 8.533540 4.254307 3.505570 7.342332 25 C 5.539134 7.738093 2.876186 4.826946 6.655053 26 C 4.021789 4.375267 4.426474 11.336556 4.656873 27 C 4.393900 4.490329 5.187812 11.513530 4.782459 28 C 5.474283 5.062749 6.533739 12.828751 5.625655 29 C 6.164365 5.512895 7.204709 13.912302 6.295218 30 C 5.905897 5.415581 6.681763 13.775872 6.200031 31 C 4.901786 4.864570 5.356420 12.552749 5.428491 32 H 2.098323 2.151024 6.363322 9.627837 1.081073 33 H 3.229524 2.146008 6.160070 12.258434 3.146860 34 H 3.252139 5.042287 1.918613 8.150426 4.395668 35 H 5.092259 6.131156 3.316609 10.936796 6.147736 36 H 6.945728 8.963585 3.345303 7.701513 8.242262 37 H 6.913945 9.108414 4.065498 5.629632 8.113095 38 H 8.084716 10.307683 5.830566 3.487448 9.120593 39 H 6.615075 8.680751 4.894460 3.488268 7.478987 40 H 5.133477 7.230780 2.532490 5.639868 6.228326 41 H 4.189750 4.565191 4.939100 10.715170 4.592498 42 H 7.109633 6.236677 8.277317 14.914508 7.118032 43 H 6.699417 6.080230 7.437634 14.682645 6.964947 44 H 3.266326 3.954842 4.073384 10.943956 4.121132 45 H 2.528043 4.182863 2.756400 9.188522 3.751834 46 H 5.641802 6.970868 3.005492 9.657343 6.672815 47 H 6.642233 7.926492 3.474448 10.554649 7.748802 48 H 6.090220 6.952533 4.187053 11.338859 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239480 4.809292 4.825173 3.916770 4.664928 18 C 6.687093 4.391053 4.274784 3.672811 4.350937 19 C 10.359546 8.947370 8.921850 8.919598 9.278009 20 C 7.392655 5.362205 5.284583 4.937099 5.489391 21 C 8.369207 6.395332 6.521597 6.142877 6.775352 22 C 9.241768 7.469149 7.585673 7.340095 7.892963 23 C 9.243448 7.657806 7.619678 7.538488 7.942992 24 C 8.369162 6.821601 6.595824 6.599881 6.886304 25 C 7.401427 5.630747 5.344801 5.240321 5.575412 26 C 3.313430 2.515640 1.525462 2.537343 2.997908 27 C 3.740127 3.584094 2.536407 3.621033 3.662577 28 C 4.397395 4.719193 3.806082 4.763613 4.651696 29 C 4.696391 5.076714 4.348454 5.118537 5.091571 30 C 4.358242 4.386370 3.844265 4.417068 4.633863 31 C 3.668094 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598936 4.874861 5.922968 34 H 4.404458 2.664626 1.930537 2.481074 3.076185 35 H 4.909193 2.737899 2.163811 1.091708 2.153264 36 H 8.162303 5.770436 5.884715 4.952553 5.661433 37 H 8.609452 6.547577 6.810308 6.305185 7.047561 38 H 10.073419 8.327031 8.544637 8.268866 8.869999 39 H 8.619432 7.278155 6.937782 7.076264 7.229403 40 H 6.861633 5.149920 4.633817 4.619383 4.805002 41 H 4.036900 3.830741 2.733548 3.865123 3.816583 42 H 5.526403 6.123677 5.431264 6.168389 6.054335 43 H 4.998190 5.062707 4.689753 5.088635 5.344590 44 H 2.719630 1.089644 2.184942 2.812687 4.224806 45 H 3.297443 1.089273 2.176718 2.737932 4.183663 46 H 6.080924 4.222874 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254425 5.761674 10.287688 6.766974 27 C 4.877200 7.243034 6.561266 10.529267 7.377179 28 C 6.126729 8.530428 7.909935 11.864808 8.754481 29 C 6.576020 8.989375 8.553697 12.909115 9.548791 30 C 5.870220 8.219309 7.962841 12.722172 9.092857 31 C 4.531563 6.861887 6.611889 11.478689 7.764397 32 H 6.787047 7.986864 7.085085 8.883224 7.166542 33 H 5.739709 7.646858 7.230626 11.274878 8.085935 34 H 2.439525 4.188746 3.174146 7.094004 3.779777 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899600 7.145156 6.289964 9.773818 6.919523 42 H 7.639158 10.054634 9.629207 13.927026 10.618567 43 H 6.511065 8.775828 8.659598 13.610899 9.864586 44 H 3.387167 5.160340 5.010088 9.858278 6.122571 45 H 2.569930 3.956505 3.547399 8.105384 4.479173 46 H 2.769311 4.791208 4.198042 8.597425 5.102110 47 H 2.685091 4.464673 4.392278 9.448364 5.588352 48 H 3.436944 5.698704 5.407165 10.257766 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070353 9.025227 7.924646 6.718110 27 C 8.701726 9.608519 9.365064 8.151020 7.068817 28 C 10.081825 10.989906 10.723911 9.488894 8.429773 29 C 10.838668 11.845702 11.705924 10.526272 9.386618 30 C 10.316418 11.422378 11.444667 10.359959 9.132595 31 C 8.962956 10.091711 10.173519 9.140097 7.882069 32 H 7.934929 8.373573 8.096580 7.338486 6.842638 33 H 9.088299 10.046645 10.107711 9.217920 8.169332 34 H 5.104245 5.995071 5.838664 4.726270 3.538419 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929266 4.246326 5.260328 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262979 9.055524 8.680463 7.413506 6.432204 42 H 11.915366 12.911654 12.743477 11.543387 10.425196 43 H 11.040866 12.198907 12.304749 11.266701 10.006843 44 H 7.076360 8.228545 8.539510 7.771675 6.543247 45 H 5.409801 6.502851 6.797637 6.086063 4.904896 46 H 6.455223 7.444998 7.325366 6.172392 4.940682 47 H 6.782785 7.941770 8.097625 7.136109 5.821984 48 H 7.837327 8.942442 8.944963 7.838072 6.554913 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187748 7.198980 33 H 3.166889 3.691595 4.096267 4.084712 3.606296 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989293 5.046450 4.094398 36 H 7.308996 8.318704 9.600881 10.029839 9.215968 37 H 8.331261 9.142036 10.507926 11.150869 10.504455 38 H 10.045624 10.629551 12.012696 12.838467 12.368657 39 H 8.148544 8.190938 9.476239 10.606168 10.581251 40 H 5.904591 6.138639 7.477514 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129331 5.423660 46 H 3.319625 3.649008 4.727624 5.433281 5.217081 47 H 4.007773 4.724211 5.633690 5.956778 5.404698 48 H 2.671908 3.194784 3.927234 4.236243 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026270 4.983555 0.000000 35 H 2.828095 7.126636 4.779189 3.483164 0.000000 36 H 7.861202 8.797999 8.573836 5.229436 5.211595 37 H 9.129054 8.396033 9.261341 5.631997 6.806415 38 H 11.022551 9.126311 10.880926 7.017261 8.931434 39 H 9.437232 7.384921 9.494988 5.012486 8.081793 40 H 7.130512 6.481912 7.592212 2.756284 5.633056 41 H 3.363428 5.278305 4.255423 3.182955 4.521414 42 H 3.383810 7.965864 4.849050 6.933384 6.052601 43 H 2.132515 7.984655 4.102606 6.554029 4.562909 44 H 2.800507 5.158916 2.676934 3.644979 2.560710 45 H 4.099161 4.603029 3.783538 2.559557 3.028955 46 H 4.242053 7.415977 6.260364 2.653086 3.060131 47 H 4.428566 8.596702 6.840280 3.880973 2.513987 48 H 3.069156 7.887764 5.750831 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814556 10.098922 7.350803 5.456065 42 H 11.091101 12.233120 13.909612 11.582261 9.502339 43 H 9.723648 11.145105 13.113323 11.540808 9.239048 44 H 6.055992 7.086913 9.032299 8.286608 6.107791 45 H 4.864964 5.513104 7.318617 6.655923 4.598909 46 H 5.798736 6.885350 8.468929 6.399693 4.061972 47 H 5.351616 6.963100 8.869833 7.555826 5.164773 48 H 6.691860 8.110826 9.929629 8.105719 5.719959 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975353 4.514475 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490860 6.386948 6.050407 4.763257 4.411894 47 H 4.893540 6.869832 5.982836 4.908568 4.829299 48 H 3.558074 5.131259 4.544436 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450824564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1530. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000082 0.000000772 0.000000275 2 9 0.000000296 0.000001147 0.000000665 3 9 -0.000000428 0.000000400 -0.000000071 4 8 -0.000000180 -0.000000009 -0.000000143 5 7 0.000000692 -0.000000195 0.000000250 6 7 0.000000870 -0.000000595 0.000000359 7 7 0.000000966 -0.000000601 0.000000401 8 7 -0.000000149 -0.000000074 -0.000000178 9 7 -0.000000490 -0.000002159 -0.000001186 10 6 0.000000967 -0.000000809 0.000000279 11 6 0.000001041 0.000000065 0.000000474 12 6 0.000000424 0.000000150 0.000000401 13 6 0.000000113 0.000000327 0.000000192 14 6 -0.000000227 0.000000625 0.000000188 15 6 -0.000000633 0.000000838 -0.000000049 16 6 -0.000000380 0.000000592 -0.000000003 17 6 -0.000000057 0.000000341 0.000000057 18 6 -0.000000221 -0.000000066 0.000000028 19 6 -0.000000330 -0.000001831 -0.000000914 20 6 -0.000000208 -0.000000505 -0.000000348 21 6 -0.000000066 -0.000000661 -0.000000313 22 6 -0.000000178 -0.000001056 -0.000000516 23 6 -0.000000409 -0.000001349 -0.000000780 24 6 -0.000000507 -0.000001224 -0.000000864 25 6 -0.000000418 -0.000000793 -0.000000578 26 6 0.000000035 0.000000554 0.000000243 27 6 -0.000000236 0.000000389 0.000000069 28 6 -0.000000159 0.000000555 0.000000080 29 6 -0.000000083 0.000000961 0.000000371 30 6 0.000000110 0.000001149 0.000000553 31 6 0.000000236 0.000000936 0.000000470 32 1 0.000001020 -0.000001180 0.000000153 33 1 0.000000981 0.000000153 0.000000693 34 1 -0.000000142 -0.000000143 -0.000000189 35 1 -0.000000028 0.000000942 0.000000396 36 1 -0.000000013 0.000000289 0.000000088 37 1 0.000000110 -0.000000459 -0.000000145 38 1 -0.000000009 -0.000001212 -0.000000519 39 1 -0.000000664 -0.000001433 -0.000000972 40 1 -0.000000561 -0.000000663 -0.000000600 41 1 -0.000000303 0.000000071 -0.000000148 42 1 -0.000000082 0.000001106 0.000000395 43 1 0.000000260 0.000001447 0.000000750 44 1 0.000000697 0.000000466 0.000000626 45 1 0.000000545 0.000000062 0.000000360 46 1 -0.000000812 0.000000565 -0.000000268 47 1 -0.000000794 0.000001081 -0.000000052 48 1 -0.000000680 0.000001036 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002159 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 0.000000359 RMS 0.000000070 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= -6.82D-12 DEPred=-3.14D-12 R= 2.17D+00 Trust test= 2.17D+00 RLast= 3.97D-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 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00267 0.00331 0.00423 0.00580 Eigenvalues --- 0.00850 0.00995 0.01296 0.01514 0.01651 Eigenvalues --- 0.01828 0.01950 0.02083 0.02121 0.02126 Eigenvalues --- 0.02176 0.02188 0.02219 0.02221 0.02232 Eigenvalues --- 0.02236 0.02243 0.02263 0.02265 0.02279 Eigenvalues --- 0.02290 0.02300 0.02311 0.02330 0.02461 Eigenvalues --- 0.02516 0.02609 0.02826 0.03368 0.04354 Eigenvalues --- 0.04729 0.05009 0.05156 0.05468 0.05528 Eigenvalues --- 0.05609 0.06008 0.06755 0.06944 0.07084 Eigenvalues --- 0.07315 0.08483 0.08557 0.09561 0.12743 Eigenvalues --- 0.14944 0.15696 0.15813 0.15968 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16015 Eigenvalues --- 0.16031 0.16108 0.16224 0.17280 0.17422 Eigenvalues --- 0.18842 0.19390 0.20993 0.22025 0.22104 Eigenvalues --- 0.22441 0.23032 0.23316 0.23410 0.23683 Eigenvalues --- 0.24140 0.24495 0.24797 0.24946 0.24996 Eigenvalues --- 0.25103 0.25253 0.25796 0.26254 0.26723 Eigenvalues --- 0.28432 0.29419 0.29511 0.30208 0.31167 Eigenvalues --- 0.32937 0.33067 0.34010 0.34539 0.34650 Eigenvalues --- 0.34709 0.34940 0.35021 0.35322 0.35481 Eigenvalues --- 0.35542 0.35571 0.35601 0.35609 0.35691 Eigenvalues --- 0.35926 0.36051 0.36098 0.36294 0.37135 Eigenvalues --- 0.39095 0.40615 0.40744 0.42640 0.42779 Eigenvalues --- 0.43434 0.44470 0.45943 0.46113 0.46895 Eigenvalues --- 0.47106 0.47334 0.47456 0.47893 0.48206 Eigenvalues --- 0.48551 0.48929 0.50071 0.51672 0.52010 Eigenvalues --- 0.52695 0.53364 0.54125 0.55815 0.60067 Eigenvalues --- 0.64918 0.67063 1.31061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.26326011D-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= 2.35227735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000358 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.310587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978175 7.926513 6.674004 2 9 0 -1.988333 10.819588 2.821618 3 9 0 2.368716 9.374749 -0.053911 4 8 0 1.084369 8.418131 4.471007 5 7 0 1.125666 11.198108 5.088919 6 7 0 2.144312 10.918989 5.933758 7 7 0 2.700461 12.625150 4.565939 8 7 0 -0.492533 7.381459 6.490032 9 7 0 3.769627 4.254516 11.989567 10 6 0 3.060391 11.798004 5.581552 11 6 0 1.478381 12.214618 4.284369 12 6 0 -0.101743 10.427987 5.116291 13 6 0 -0.055004 9.191338 4.180185 14 6 0 -1.351349 8.339583 4.374183 15 6 0 -1.369531 7.118375 3.444121 16 6 0 -1.478628 7.879728 5.803596 17 6 0 -2.193937 7.228514 8.034327 18 6 0 -0.874656 7.012518 7.765523 19 6 0 2.985503 4.722223 11.278209 20 6 0 0.120911 6.429460 8.682175 21 6 0 -0.114434 6.371133 10.060138 22 6 0 0.818308 5.809808 10.914038 23 6 0 2.013879 5.301483 10.396966 24 6 0 2.264268 5.361289 9.023430 25 6 0 1.322257 5.921795 8.177747 26 6 0 0.070376 9.649148 2.730453 27 6 0 1.179552 9.294262 1.966897 28 6 0 1.284311 9.733460 0.659021 29 6 0 0.321855 10.524087 0.058195 30 6 0 -0.789952 10.885350 0.808459 31 6 0 -0.892054 10.445682 2.114853 32 1 0 4.019499 11.849532 6.077712 33 1 0 0.822100 12.620296 3.528111 34 1 0 0.911361 7.972168 5.323315 35 1 0 -2.207654 8.975360 4.141041 36 1 0 -2.744206 7.002698 8.934937 37 1 0 -1.027444 6.781967 10.475341 38 1 0 0.629031 5.770716 11.980299 39 1 0 3.191406 4.966922 8.624133 40 1 0 1.510870 5.962747 7.112264 41 1 0 1.954279 8.676532 2.399721 42 1 0 0.442381 10.846405 -0.968794 43 1 0 -1.578170 11.502448 0.394355 44 1 0 -0.929930 11.080869 4.842108 45 1 0 -0.239463 10.104766 6.147347 46 1 0 -0.487729 6.499143 3.617004 47 1 0 -2.260803 6.514959 3.627508 48 1 0 -1.377702 7.428435 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918390 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647489 4.234262 4.799953 0.000000 5 N 5.482458 3.870520 5.596295 2.848121 0.000000 6 N 5.978524 5.174365 6.187667 3.085030 1.352516 7 N 7.666032 5.318599 5.658461 4.507746 2.188592 8 N 2.551342 5.245513 7.415062 2.763652 4.375899 9 N 9.341927 12.661183 13.161485 9.004168 10.140165 10 C 7.255769 5.836450 6.173250 4.069584 2.084640 11 C 6.630166 4.012961 5.261011 3.821438 1.343503 12 C 4.117974 2.996347 5.826102 2.421317 1.449265 13 C 4.045226 2.869610 4.882174 1.407337 2.499381 14 C 2.847169 2.994433 5.875242 2.438907 3.849366 15 C 3.697697 3.803867 5.594815 2.960657 5.057232 16 C 1.734486 4.218385 7.165720 2.938474 4.278407 17 C 1.718345 6.333279 9.531198 4.985954 5.954232 18 C 2.539999 6.338474 8.788808 4.082568 5.355806 19 C 8.187284 11.551226 12.265536 7.975716 9.148955 20 C 3.984752 7.620253 9.489286 4.755734 6.054835 21 C 4.699587 8.700369 10.838899 6.071715 7.039216 22 C 6.072200 9.922822 11.636515 6.956062 7.941049 23 C 6.758093 10.190833 11.222220 6.759769 7.983387 24 C 6.291533 9.291938 9.925568 5.609011 7.130585 25 C 4.977334 7.977249 8.987668 4.475289 6.117106 26 C 5.273778 2.369921 3.620821 2.360743 3.012520 27 C 6.427619 3.618378 2.346115 2.654662 3.657124 28 C 7.590381 4.070221 1.346433 4.037487 4.668443 29 C 7.836232 3.613973 2.350146 4.948675 5.138930 30 C 6.924425 2.343768 3.605937 4.797343 4.699973 31 C 5.611059 1.356890 4.059933 3.683567 3.671840 32 H 8.044445 6.910642 6.815162 4.792807 3.126713 33 H 6.809577 3.411777 5.075084 4.314629 2.133282 34 H 4.117637 4.772265 5.745057 0.977366 3.241536 35 H 2.847751 2.278191 6.220957 3.355115 4.117050 36 H 2.453567 7.246562 10.609806 6.048811 6.882530 37 H 4.423290 8.706616 11.363167 6.571820 7.290523 38 H 6.768763 10.780684 12.682183 7.975313 8.786031 39 H 7.115189 9.734093 9.768020 5.796456 7.456051 40 H 4.919347 7.364982 7.983215 3.631398 5.625950 41 H 6.569714 4.507202 2.584487 2.261358 3.778456 42 H 8.867826 4.502922 2.591052 5.991669 6.106264 43 H 7.360796 2.554630 4.506213 5.763784 5.426074 44 H 4.183434 2.295837 6.145154 3.359359 2.073677 45 H 3.538743 3.824917 6.766914 2.721651 2.044320 46 H 4.193442 4.642272 5.468456 2.623610 5.181684 47 H 3.433402 4.387884 6.569909 3.940017 5.961190 48 H 4.592889 3.471645 4.882130 3.367351 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447078 6.433789 0.000000 9 N 9.150391 11.239256 7.628150 0.000000 10 C 1.317543 1.358377 5.740599 9.923200 0.000000 11 C 2.200592 1.319582 5.666469 11.312962 2.087823 12 C 2.440102 3.603159 3.364701 10.017044 3.477428 13 C 3.301028 4.419554 2.966898 9.999323 4.297002 14 C 4.615761 5.900849 2.476365 10.045210 5.734271 15 C 5.743697 6.938868 3.180552 10.374838 6.789091 16 C 4.730724 6.443261 1.300711 8.885526 6.000408 17 C 6.070618 8.068986 2.302828 7.749366 7.382704 18 C 5.265932 7.383796 1.381670 6.857002 6.569262 19 C 8.226218 10.372660 6.488059 1.157424 9.084283 20 C 5.639487 7.872995 2.467409 5.383526 6.861172 21 C 6.543083 8.787638 3.729528 4.825835 7.719338 22 C 7.257079 9.502092 4.874446 3.505135 8.325914 23 C 7.175904 9.386606 5.086506 2.591364 8.154029 24 C 6.359913 8.533649 4.254310 3.505570 7.342455 25 C 5.539243 7.738190 2.876190 4.826946 6.655162 26 C 4.021799 4.375265 4.426478 11.336564 4.656881 27 C 4.393915 4.490323 5.187815 11.513533 4.782469 28 C 5.474298 5.062743 6.533741 12.828753 5.625666 29 C 6.164377 5.512894 7.204711 13.912307 6.295230 30 C 5.905906 5.415583 6.681764 13.775881 6.200040 31 C 4.901793 4.864572 5.356423 12.552760 5.428498 32 H 2.098323 2.151023 6.363342 9.627915 1.081073 33 H 3.229524 2.146007 6.160085 12.258484 3.146860 34 H 3.252163 5.042295 1.918615 8.150432 4.395685 35 H 5.092262 6.131158 3.316612 10.936801 6.147738 36 H 6.945647 8.963509 3.345303 7.701512 8.242178 37 H 6.913823 9.108298 4.065490 5.629634 8.112965 38 H 8.084642 10.307610 5.830561 3.487448 9.120509 39 H 6.615257 8.680923 4.894465 3.488267 7.479181 40 H 5.133659 7.230941 2.532497 5.639869 6.228509 41 H 4.189767 4.565181 4.939104 10.715170 4.592507 42 H 7.109646 6.236676 8.277318 14.914512 7.118044 43 H 6.699424 6.080235 7.437636 14.682656 6.964956 44 H 3.266324 3.954847 4.073402 10.943998 4.121131 45 H 2.528035 4.182862 2.756424 9.188567 3.751829 46 H 5.641810 6.970867 3.005460 9.657289 6.672820 47 H 6.642237 7.926489 3.474427 10.554606 7.748804 48 H 6.090223 6.952528 4.187032 11.338816 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391511 1.551703 0.000000 14 C 4.799097 2.544341 1.563212 0.000000 15 C 5.898162 3.918798 2.562606 1.535153 0.000000 16 C 5.462896 2.976883 2.526360 1.506947 2.481669 17 C 7.239430 4.809246 4.825156 3.916770 4.664950 18 C 6.687082 4.391043 4.274779 3.672809 4.350933 19 C 10.359594 8.947406 8.921861 8.919594 9.277973 20 C 7.392663 5.362213 5.284584 4.937096 5.489374 21 C 8.369163 6.395300 6.521575 6.142869 6.775346 22 C 9.241742 7.469133 7.585657 7.340087 7.892949 23 C 9.243486 7.657835 7.619686 7.538483 7.942960 24 C 8.369255 6.821670 6.595856 6.599880 6.886257 25 C 7.401513 5.630814 5.344835 5.240322 5.575369 26 C 3.313423 2.515639 1.525461 2.537343 2.997911 27 C 3.740114 3.584094 2.536407 3.621035 3.662581 28 C 4.397382 4.719192 3.806081 4.763614 4.651702 29 C 4.696382 5.076712 4.348453 5.118537 5.091578 30 C 4.358238 4.386368 3.844263 4.417067 4.633868 31 C 3.668092 3.103793 2.557270 3.122687 3.614680 32 H 3.131556 4.464276 5.221894 6.638355 7.639457 33 H 1.080373 2.860423 3.598926 4.874856 5.922959 34 H 4.404464 2.664637 1.930539 2.481068 3.076166 35 H 4.909194 2.737900 2.163812 1.091708 2.153263 36 H 8.162238 5.770379 5.884694 4.952554 5.661463 37 H 8.609354 6.547504 6.810264 6.305173 7.047570 38 H 10.073361 8.326993 8.544609 8.268856 8.869992 39 H 8.619577 7.278257 6.937834 7.076266 7.229344 40 H 6.861773 5.150029 4.633880 4.619386 4.804940 41 H 4.036884 3.830741 2.733550 3.865127 3.816588 42 H 5.526394 6.123676 5.431263 6.168389 6.054342 43 H 4.998190 5.062705 4.689752 5.088633 5.344596 44 H 2.719636 1.089644 2.184941 2.812685 4.224805 45 H 3.297446 1.089273 2.176718 2.737932 4.183660 46 H 6.080922 4.222874 2.784302 2.169418 1.091289 47 H 6.848290 4.710606 3.511981 2.171148 1.091836 48 H 5.884175 4.244410 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533124 1.473553 4.226102 0.000000 21 C 4.717525 3.027102 2.500914 3.716478 1.399132 22 C 5.973032 4.402168 3.771709 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753892 2.487173 3.717287 1.398358 26 C 3.869686 6.254412 5.761669 10.287695 6.766974 27 C 4.877201 7.243028 6.561264 10.529270 7.377179 28 C 6.126729 8.530423 7.909933 11.864810 8.754480 29 C 6.576018 8.989366 8.553693 12.909119 9.548790 30 C 5.870216 8.219294 7.962835 12.722180 9.092856 31 C 4.531558 6.861869 6.611882 11.478698 7.764396 32 H 6.787039 7.986798 7.085066 8.883291 7.166547 33 H 5.739702 7.646815 7.230617 11.274923 8.085944 34 H 2.439521 4.188733 3.174140 7.094009 3.779775 35 H 2.120372 4.267240 4.332032 9.797817 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673056 3.401434 39 H 6.184585 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022184 2.686912 4.590048 2.148122 41 H 4.899604 7.145155 6.289964 9.773819 6.919523 42 H 7.639157 10.054626 9.629204 13.927029 10.618566 43 H 6.511059 8.775811 8.659591 13.610908 9.864585 44 H 3.387158 5.160292 5.010079 9.858316 6.122580 45 H 2.569920 3.956449 3.547388 8.105425 4.479185 46 H 2.769310 4.791228 4.198032 8.597374 5.102083 47 H 2.685097 4.464715 4.392281 9.448325 5.588338 48 H 3.436945 5.698726 5.407160 10.257726 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031427 9.070336 9.025232 7.924674 6.718138 27 C 8.701703 9.608499 9.365065 8.151046 7.068844 28 C 10.081802 10.989886 10.723911 9.488917 8.429797 29 C 10.838646 11.845684 11.705927 10.526296 9.386641 30 C 10.316397 11.422362 11.444671 10.359984 9.132618 31 C 8.962935 10.091696 10.173526 9.140123 7.882095 32 H 7.934859 8.373526 8.096630 7.338624 6.842758 33 H 9.088262 10.046625 10.107746 9.218002 8.169406 34 H 5.104220 5.995052 5.838668 4.726299 3.538453 35 H 6.797005 8.065399 8.393766 7.543031 6.170861 36 H 2.929275 4.246332 5.260327 5.271325 4.275256 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140542 1.082824 41 H 8.262955 9.055503 8.680463 7.413532 6.432233 42 H 11.915345 12.911635 12.743479 11.543410 10.425219 43 H 11.040846 12.198893 12.304755 11.266725 10.006866 44 H 7.076333 8.228533 8.539541 7.771741 6.543309 45 H 5.409767 6.502837 6.797671 6.086140 4.904971 46 H 6.455208 7.444973 7.325320 6.172329 4.940623 47 H 6.782795 7.941768 8.097591 7.136049 5.821927 48 H 7.837319 8.942424 8.944928 7.838025 6.554871 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713535 2.389470 1.382171 32 H 5.625069 5.611907 6.428159 7.187765 7.198992 33 H 3.166871 3.691567 4.096235 4.084686 3.606281 34 H 3.200382 3.617375 4.999688 5.880587 5.636046 35 H 2.762819 4.037544 4.989288 5.046445 4.094392 36 H 7.308980 8.318697 9.600875 10.029828 9.215950 37 H 8.331220 9.141995 10.507886 11.150830 10.504416 38 H 10.045595 10.629519 12.012663 12.838437 12.368630 39 H 8.148590 8.190984 9.476281 10.606210 10.581293 40 H 5.904645 6.138694 7.477563 8.484071 8.322485 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040810 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319636 3.649023 4.727642 5.433298 5.217094 47 H 4.007773 4.724214 5.633693 5.956780 5.404698 48 H 2.671907 3.194781 3.927234 4.236248 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108789 4.161478 0.000000 34 H 4.434501 5.026290 4.983555 0.000000 35 H 2.828089 7.126640 4.779189 3.483162 0.000000 36 H 7.861180 8.797911 8.573780 5.229422 5.211595 37 H 9.129014 8.395891 9.261258 5.631955 6.806410 38 H 11.022524 9.126216 10.880878 7.017232 8.931433 39 H 9.437276 7.385142 9.495114 5.012535 8.081803 40 H 7.130558 6.482111 7.592332 2.756360 5.633065 41 H 3.363428 5.278322 4.255393 3.182956 4.521414 42 H 3.383811 7.965882 4.849024 6.933384 6.052595 43 H 2.132516 7.984667 4.102598 6.554028 4.562902 44 H 2.800503 5.158916 2.676945 3.644988 2.560711 45 H 4.099159 4.603022 3.783544 2.559570 3.028959 46 H 4.242064 7.415986 6.260357 2.653064 3.060132 47 H 4.428565 8.596707 6.840272 3.880959 2.513985 48 H 3.069162 7.887767 5.750820 3.754129 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282712 4.951773 4.298337 0.000000 40 H 4.744397 4.292371 4.950988 2.470145 0.000000 41 H 8.221103 8.814516 10.098888 7.350850 5.456125 42 H 11.091091 12.233081 13.909582 11.582301 9.502383 43 H 9.723627 11.145067 13.113298 11.540849 9.239088 44 H 6.055933 7.086845 9.032267 8.286705 6.107887 45 H 4.864896 5.513024 7.318579 6.656032 4.599027 46 H 5.798764 6.885351 8.468912 6.399615 4.061891 47 H 5.351669 6.963137 8.869845 7.555743 5.164685 48 H 6.691889 8.110832 9.929618 8.105660 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975349 4.514471 0.000000 45 H 4.571330 7.187099 6.069808 1.770077 0.000000 46 H 3.490874 6.386966 6.050420 4.763259 4.411891 47 H 4.893545 6.869835 5.982835 4.908566 4.829298 48 H 3.558068 5.131265 4.544445 4.417569 4.745172 46 47 48 46 H 0.000000 47 H 1.773175 0.000000 48 H 1.772523 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298764 0.0724517 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454204634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000007 0.000026 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2278 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2815 404. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 -0.000000416 0.000000660 0.000000310 2 9 -0.000000020 0.000001307 0.000000699 3 9 -0.000000596 0.000000403 0.000000062 4 8 -0.000000287 0.000000442 -0.000000522 5 7 0.000000609 -0.000001163 0.000000850 6 7 0.000000435 -0.000000520 -0.000000028 7 7 0.000001291 -0.000000567 0.000000861 8 7 -0.000000022 0.000000041 -0.000000475 9 7 -0.000000286 -0.000002265 -0.000000973 10 6 0.000001263 -0.000000317 -0.000000181 11 6 0.000000750 -0.000000075 0.000000309 12 6 0.000001002 0.000001364 0.000000391 13 6 -0.000000095 -0.000000682 0.000000564 14 6 -0.000000166 0.000000917 -0.000000239 15 6 -0.000000897 0.000000477 -0.000000271 16 6 0.000000168 0.000000828 0.000000605 17 6 0.000000268 0.000000172 0.000000080 18 6 -0.000000384 0.000000021 0.000000197 19 6 -0.000000700 -0.000001601 -0.000001316 20 6 -0.000000294 -0.000000536 -0.000000668 21 6 0.000000010 -0.000000640 -0.000000047 22 6 -0.000000574 -0.000001002 -0.000000432 23 6 0.000000014 -0.000001531 -0.000000735 24 6 -0.000000386 -0.000001178 -0.000000863 25 6 -0.000000607 -0.000000773 -0.000000582 26 6 0.000000455 0.000000566 0.000000120 27 6 -0.000000517 0.000000398 0.000000351 28 6 -0.000000005 0.000000678 -0.000000440 29 6 -0.000000004 0.000000813 0.000000638 30 6 -0.000000101 0.000001229 0.000000617 31 6 0.000000540 0.000000911 0.000000017 32 1 0.000001008 -0.000001362 0.000000202 33 1 0.000000943 0.000000212 0.000000659 34 1 -0.000000182 -0.000000238 0.000000026 35 1 0.000000077 0.000000783 0.000000562 36 1 -0.000000155 0.000000217 0.000000057 37 1 0.000000058 -0.000000536 -0.000000158 38 1 -0.000000082 -0.000001273 -0.000000553 39 1 -0.000000627 -0.000001319 -0.000000996 40 1 -0.000000444 -0.000000592 -0.000000605 41 1 -0.000000309 -0.000000004 -0.000000065 42 1 -0.000000030 0.000001097 0.000000347 43 1 0.000000276 0.000001467 0.000000768 44 1 0.000000694 0.000000332 0.000000789 45 1 0.000000438 -0.000000000 0.000000267 46 1 -0.000000729 0.000000636 -0.000000199 47 1 -0.000000695 0.000001166 -0.000000038 48 1 -0.000000689 0.000001037 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002265 RMS 0.000000683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000156 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= 1.23D-11 DEPred=-5.31D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.66D-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 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00284 0.00305 0.00422 0.00666 Eigenvalues --- 0.00851 0.01011 0.01292 0.01572 0.01650 Eigenvalues --- 0.01832 0.01947 0.02102 0.02124 0.02126 Eigenvalues --- 0.02177 0.02189 0.02219 0.02221 0.02233 Eigenvalues --- 0.02238 0.02240 0.02263 0.02264 0.02286 Eigenvalues --- 0.02292 0.02302 0.02315 0.02333 0.02469 Eigenvalues --- 0.02520 0.02587 0.02825 0.03336 0.04370 Eigenvalues --- 0.04734 0.04996 0.05164 0.05455 0.05528 Eigenvalues --- 0.05609 0.06008 0.06752 0.07026 0.07212 Eigenvalues --- 0.07559 0.08366 0.08576 0.09595 0.12758 Eigenvalues --- 0.14947 0.15678 0.15796 0.15969 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16027 0.16108 0.16215 0.17316 0.17390 Eigenvalues --- 0.18718 0.19347 0.21342 0.22027 0.22068 Eigenvalues --- 0.22568 0.23035 0.23272 0.23395 0.23686 Eigenvalues --- 0.24147 0.24539 0.24841 0.24918 0.24998 Eigenvalues --- 0.25056 0.25430 0.25808 0.26218 0.26428 Eigenvalues --- 0.28448 0.29417 0.29536 0.30290 0.31190 Eigenvalues --- 0.32939 0.33062 0.34030 0.34551 0.34654 Eigenvalues --- 0.34710 0.34925 0.34977 0.35285 0.35480 Eigenvalues --- 0.35536 0.35572 0.35593 0.35607 0.35687 Eigenvalues --- 0.35927 0.36021 0.36098 0.36313 0.37255 Eigenvalues --- 0.39040 0.40413 0.40773 0.42622 0.42781 Eigenvalues --- 0.43458 0.44732 0.45836 0.46112 0.46924 Eigenvalues --- 0.47067 0.47281 0.47422 0.47907 0.48200 Eigenvalues --- 0.48563 0.48901 0.49744 0.51578 0.52050 Eigenvalues --- 0.52670 0.53371 0.54121 0.55815 0.60089 Eigenvalues --- 0.65255 0.67063 1.31026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.44921816D-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= 2.29382243D-03 Quartic linear search produced a step of -0.52645. Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56254 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12239 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 -0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11345 -0.00000 -0.00001 -0.00000 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 0.00000 0.00000 -3.11461 D5 1.27262 0.00000 -0.00001 0.00001 -0.00000 1.27261 D6 -0.83466 -0.00000 -0.00001 0.00000 -0.00001 -0.83467 D7 -2.93357 -0.00000 -0.00001 0.00001 -0.00001 -2.93358 D8 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 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0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.479454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926495 6.674002 2 9 0 -1.988329 10.819600 2.821620 3 9 0 2.368707 9.374730 -0.053913 4 8 0 1.084365 8.418128 4.471005 5 7 0 1.125680 11.198104 5.088913 6 7 0 2.144333 10.918977 5.933740 7 7 0 2.700473 12.625146 4.565928 8 7 0 -0.492535 7.381471 6.490038 9 7 0 3.769631 4.254534 11.989572 10 6 0 3.060412 11.797992 5.581530 11 6 0 1.478390 12.214619 4.284367 12 6 0 -0.101733 10.427991 5.116293 13 6 0 -0.055005 9.191340 4.180187 14 6 0 -1.351353 8.339591 4.374188 15 6 0 -1.369544 7.118383 3.444127 16 6 0 -1.478632 7.879735 5.803601 17 6 0 -2.193946 7.228492 8.034322 18 6 0 -0.874661 7.012514 7.765524 19 6 0 2.985506 4.722237 11.278213 20 6 0 0.120907 6.429459 8.682176 21 6 0 -0.114456 6.371094 10.060135 22 6 0 0.818288 5.809773 10.914036 23 6 0 2.013880 5.301492 10.396969 24 6 0 2.264287 5.361336 9.023438 25 6 0 1.322274 5.921836 8.177755 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179546 9.294255 1.966897 28 6 0 1.284306 9.733450 0.659019 29 6 0 0.321854 10.524081 0.058194 30 6 0 -0.789950 10.885353 0.808460 31 6 0 -0.892052 10.445687 2.114854 32 1 0 4.019525 11.849511 6.077681 33 1 0 0.822102 12.620304 3.528119 34 1 0 0.911359 7.972170 5.323316 35 1 0 -2.207657 8.975372 4.141050 36 1 0 -2.744219 7.002662 8.934926 37 1 0 -1.027483 6.781895 10.475334 38 1 0 0.628995 5.770651 11.980293 39 1 0 3.191442 4.967004 8.624145 40 1 0 1.510902 5.962818 7.112275 41 1 0 1.954270 8.676520 2.399721 42 1 0 0.442380 10.846397 -0.968795 43 1 0 -1.578165 11.502455 0.394356 44 1 0 -0.929918 11.080877 4.842115 45 1 0 -0.239450 10.104770 6.147349 46 1 0 -0.487741 6.499151 3.617005 47 1 0 -2.260815 6.514968 3.627519 48 1 0 -1.377720 7.428442 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918406 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647495 4.234263 4.799949 0.000000 5 N 5.482485 3.870522 5.596291 2.848119 0.000000 6 N 5.978555 5.174366 6.187652 3.085023 1.352516 7 N 7.666059 5.318597 5.658463 4.507750 2.188592 8 N 2.551342 5.245515 7.415059 2.763651 4.375895 9 N 9.341927 12.661182 13.161479 9.004167 10.140154 10 C 7.255800 5.836449 6.173238 4.069583 2.084640 11 C 6.630190 4.012960 5.261018 3.821443 1.343503 12 C 4.117999 2.996352 5.826102 2.421317 1.449264 13 C 4.045235 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994436 5.875240 2.438907 3.849366 15 C 3.697683 3.803869 5.594811 2.960656 5.057232 16 C 1.734486 4.218390 7.165718 2.938475 4.278410 17 C 1.718345 6.333293 9.531196 4.985959 5.954257 18 C 2.539999 6.338482 8.788806 4.082572 5.355817 19 C 8.187284 11.551226 12.265530 7.975715 9.148947 20 C 3.984752 7.620258 9.489283 4.755736 6.054839 21 C 4.699587 8.700385 10.838907 6.071729 7.039248 22 C 6.072199 9.922835 11.636521 6.956074 7.941074 23 C 6.758094 10.190835 11.222215 6.759769 7.983382 24 C 6.291534 9.291929 9.925551 5.608997 7.130552 25 C 4.977336 7.977240 8.987650 4.475273 6.117074 26 C 5.273786 2.369921 3.620821 2.360742 3.012518 27 C 6.427622 3.618378 2.346115 2.654659 3.657120 28 C 7.590383 4.070221 1.346432 4.037484 4.668440 29 C 7.836238 3.613972 2.350146 4.948673 5.138928 30 C 6.924435 2.343768 3.605938 4.797342 4.699972 31 C 5.611070 1.356890 4.059933 3.683567 3.671839 32 H 8.044476 6.910641 6.815144 4.792803 3.126712 33 H 6.809597 3.411774 5.075105 4.314638 2.133282 34 H 4.117644 4.772267 5.745053 0.977366 3.241532 35 H 2.847754 2.278196 6.220958 3.355115 4.117052 36 H 2.453566 7.246578 10.609805 6.048817 6.882562 37 H 4.423288 8.706643 11.363185 6.571844 7.290579 38 H 6.768762 10.780703 12.682197 7.975331 8.786072 39 H 7.115190 9.734074 9.767991 5.796431 7.455994 40 H 4.919350 7.364962 7.983184 3.631362 5.625887 41 H 6.569712 4.507202 2.584488 2.261353 3.778452 42 H 8.867832 4.502923 2.591051 5.991666 6.106262 43 H 7.360808 2.554630 4.506213 5.763784 5.426074 44 H 4.183459 2.295844 6.145158 3.359359 2.073677 45 H 3.538773 3.824923 6.766912 2.721649 2.044321 46 H 4.193429 4.642271 5.468446 2.623606 5.181680 47 H 3.433377 4.387890 6.569906 3.940015 5.961190 48 H 4.592876 3.471646 4.882130 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447076 6.433788 0.000000 9 N 9.150382 11.239250 7.628150 0.000000 10 C 1.317543 1.358377 5.740599 9.923192 0.000000 11 C 2.200591 1.319582 5.666467 11.312954 2.087823 12 C 2.440102 3.603158 3.364698 10.017036 3.477428 13 C 3.301025 4.419557 2.966896 9.999319 4.297001 14 C 4.615761 5.900851 2.476365 10.045210 5.734272 15 C 5.743694 6.938870 3.180556 10.374843 6.789090 16 C 4.730729 6.443266 1.300711 8.885526 6.000414 17 C 6.070650 8.069013 2.302828 7.749367 7.382737 18 C 5.265948 7.383809 1.381671 6.857002 6.569279 19 C 8.226210 10.372655 6.488059 1.157424 9.084278 20 C 5.639496 7.873004 2.467409 5.383526 6.861183 21 C 6.543126 8.787679 3.729531 4.825835 7.719385 22 C 7.257114 9.502126 4.874448 3.505135 8.325954 23 C 7.175902 9.386606 5.086506 2.591364 8.154029 24 C 6.359873 8.533615 4.254307 3.505570 7.342417 25 C 5.539205 7.738158 2.876187 4.826946 6.655127 26 C 4.021792 4.375265 4.426477 11.336561 4.656875 27 C 4.393903 4.490325 5.187813 11.513528 4.782460 28 C 5.474286 5.062744 6.533739 12.828748 5.625655 29 C 6.164367 5.512891 7.204710 13.912303 6.295219 30 C 5.905900 5.415580 6.681765 13.775878 6.200032 31 C 4.901788 4.864570 5.356423 12.552757 5.428493 32 H 2.098323 2.151024 6.363341 9.627906 1.081073 33 H 3.229524 2.146008 6.160082 12.258476 3.146860 34 H 3.252155 5.042297 1.918615 8.150429 4.395681 35 H 5.092264 6.131159 3.316611 10.936799 6.147740 36 H 6.945687 8.963545 3.345303 7.701514 8.242220 37 H 6.913895 9.108366 4.065495 5.629633 8.113041 38 H 8.084696 10.307664 5.830563 3.487448 9.120570 39 H 6.615187 8.680859 4.894461 3.488268 7.479109 40 H 5.133584 7.230877 2.532492 5.639868 6.228436 41 H 4.189753 4.565185 4.939099 10.715164 4.592498 42 H 7.109635 6.236673 8.277317 14.914507 7.118032 43 H 6.699419 6.080230 7.437637 14.682653 6.964949 44 H 3.266325 3.954844 4.073397 10.943988 4.121131 45 H 2.528039 4.182863 2.756419 9.188556 3.751832 46 H 5.641803 6.970867 3.005466 9.657297 6.672815 47 H 6.642234 7.926491 3.474429 10.554609 7.748803 48 H 6.090221 6.952531 4.187037 11.338823 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563212 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976887 2.526360 1.506947 2.481668 17 C 7.239453 4.809267 4.825163 3.916770 4.664939 18 C 6.687092 4.391051 4.274782 3.672810 4.350930 19 C 10.359588 8.947398 8.921858 8.919594 9.277978 20 C 7.392669 5.362215 5.284585 4.937096 5.489373 21 C 8.369196 6.395323 6.521588 6.142873 6.775341 22 C 9.241769 7.469150 7.585667 7.340090 7.892946 23 C 9.243483 7.657830 7.619684 7.538483 7.942963 24 C 8.369224 6.821644 6.595842 6.599878 6.886266 25 C 7.401483 5.630788 5.344820 5.240319 5.575378 26 C 3.313426 2.515640 1.525462 2.537343 2.997911 27 C 3.740120 3.584094 2.536407 3.621033 3.662579 28 C 4.397388 4.719193 3.806082 4.763614 4.651700 29 C 4.696385 5.076714 4.348454 5.118537 5.091576 30 C 4.358239 4.386371 3.844265 4.417068 4.633868 31 C 3.668092 3.103796 2.557271 3.122689 3.614681 32 H 3.131557 4.464275 5.221892 6.638355 7.639453 33 H 1.080373 2.860420 3.598931 4.874858 5.922965 34 H 4.404465 2.664634 1.930539 2.481070 3.076170 35 H 4.909195 2.737904 2.163812 1.091708 2.153264 36 H 8.162268 5.770405 5.884702 4.952553 5.661448 37 H 8.609412 6.547546 6.810288 6.305180 7.047560 38 H 10.073404 8.327021 8.544625 8.268861 8.869987 39 H 8.619521 7.278215 6.937809 7.076261 7.229358 40 H 6.861715 5.149981 4.633849 4.619380 4.804957 41 H 4.036892 3.830739 2.733548 3.865124 3.816584 42 H 5.526397 6.123677 5.431264 6.168389 6.054341 43 H 4.998189 5.062708 4.689753 5.088635 5.344597 44 H 2.719633 1.089644 2.184943 2.812687 4.224808 45 H 3.297444 1.089273 2.176718 2.737934 4.183662 46 H 6.080923 4.222873 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171148 1.091836 48 H 5.884180 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761672 10.287692 6.766975 27 C 4.877199 7.243029 6.561264 10.529265 7.377177 28 C 6.126729 8.530424 7.909933 11.864805 8.754479 29 C 6.576019 8.989370 8.553695 12.909115 9.548789 30 C 5.870218 8.219302 7.962839 12.722177 9.092858 31 C 4.531561 6.861878 6.611887 11.478696 7.764399 32 H 6.787044 7.986832 7.085084 8.883286 7.166560 33 H 5.739704 7.646833 7.230624 11.274916 8.085947 34 H 2.439523 4.188739 3.174143 7.094007 3.779777 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742012 2.723896 4.581580 2.158339 38 H 6.858706 5.066062 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022189 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289961 9.773813 6.919519 42 H 7.639158 10.054630 9.629205 13.927025 10.618566 43 H 6.511063 8.775820 8.659596 13.610906 9.864588 44 H 3.387160 5.160312 5.010085 9.858306 6.122580 45 H 2.569925 3.956475 3.547398 8.105415 4.479187 46 H 2.769310 4.791217 4.198030 8.597381 5.102084 47 H 2.685094 4.464695 4.392273 9.448327 5.588334 48 H 3.436944 5.698715 5.407158 10.257732 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070346 9.025230 7.924660 6.718124 27 C 8.701713 9.608507 9.365062 8.151030 7.068828 28 C 10.081813 10.989894 10.723908 9.488901 8.429782 29 C 10.838657 11.845693 11.705924 10.526281 9.386627 30 C 10.316410 11.422373 11.444670 10.359971 9.132606 31 C 8.962949 10.091707 10.173525 9.140111 7.882083 32 H 7.934910 8.373571 8.096630 7.338580 6.842719 33 H 9.088290 10.046647 10.107742 9.217974 8.169379 34 H 5.104233 5.995062 5.838666 4.726285 3.538437 35 H 6.797008 8.065401 8.393765 7.543027 6.170857 36 H 2.929271 4.246329 5.260329 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055509 8.680458 7.413514 6.432214 42 H 11.915356 12.911644 12.743476 11.543395 10.425204 43 H 11.040860 12.198904 12.304755 11.266714 10.006855 44 H 7.076353 8.228547 8.539534 7.771715 6.543284 45 H 5.409792 6.502854 6.797665 6.086111 4.904942 46 H 6.455204 7.444972 7.325326 6.172341 4.940635 47 H 6.782780 7.941756 8.097592 7.136061 5.821939 48 H 7.837316 8.942424 8.944933 7.838034 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625061 5.611894 6.428144 7.187751 7.198982 33 H 3.166880 3.691583 4.096254 4.084700 3.606288 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094396 36 H 7.308987 8.318699 9.600877 10.029834 9.215959 37 H 8.331242 9.142015 10.507906 11.150851 10.504440 38 H 10.045612 10.629534 12.012678 12.838453 12.368647 39 H 8.148566 8.190957 9.476255 10.606185 10.581270 40 H 5.904617 6.138663 7.477534 8.484045 8.322461 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040817 45 H 3.461033 4.488503 5.708018 6.129331 5.423661 46 H 3.319631 3.649015 4.727634 5.433291 5.217090 47 H 4.007774 4.724213 5.633693 5.956782 5.404702 48 H 2.671909 3.194783 3.927235 4.236248 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026285 4.983559 0.000000 35 H 2.828093 7.126641 4.779190 3.483164 0.000000 36 H 7.861191 8.797956 8.573804 5.229428 5.211595 37 H 9.129039 8.395974 9.261307 5.631976 6.806417 38 H 11.022542 9.126284 10.880914 7.017247 8.931436 39 H 9.437254 7.385060 9.495065 5.012511 8.081796 40 H 7.130534 6.482031 7.592282 2.756323 5.633057 41 H 3.363428 5.278308 4.255410 3.182952 4.521413 42 H 3.383810 7.965867 4.849038 6.933382 6.052599 43 H 2.132516 7.984658 4.102602 6.554029 4.562907 44 H 2.800509 5.158916 2.676938 3.644986 2.560715 45 H 4.099162 4.603026 3.783540 2.559565 3.028962 46 H 4.242060 7.415978 6.260360 2.653067 3.060131 47 H 4.428569 8.596704 6.840277 3.880960 2.513986 48 H 3.069163 7.887764 5.750828 3.754135 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814533 10.098901 7.350821 5.456090 42 H 11.091096 12.233102 13.909598 11.582276 9.502356 43 H 9.723638 11.145091 13.113316 11.540827 9.239066 44 H 6.055958 7.086884 9.032292 8.286664 6.107844 45 H 4.864928 5.513071 7.318607 6.655988 4.598975 46 H 5.798749 6.885342 8.468907 6.399634 4.061913 47 H 5.351644 6.963112 8.869828 7.555764 5.164711 48 H 6.691875 8.110825 9.929615 8.105673 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490865 6.386959 6.050417 4.763259 4.411890 47 H 4.893540 6.869836 5.982840 4.908569 4.829299 48 H 3.558069 5.131265 4.544445 4.417573 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450393794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000016 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2600 479. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000161 0.000000697 0.000000298 2 9 0.000000311 0.000001177 0.000000746 3 9 -0.000000415 0.000000380 -0.000000079 4 8 -0.000000121 -0.000000092 -0.000000107 5 7 0.000000718 -0.000000083 0.000000359 6 7 0.000000728 -0.000000687 0.000000304 7 7 0.000001050 -0.000000622 0.000000405 8 7 -0.000000256 0.000000208 -0.000000129 9 7 -0.000000480 -0.000002121 -0.000001166 10 6 0.000000968 -0.000000697 0.000000180 11 6 0.000000960 -0.000000157 0.000000534 12 6 0.000000578 0.000000253 0.000000372 13 6 -0.000000040 0.000000188 0.000000191 14 6 -0.000000127 0.000000756 0.000000113 15 6 -0.000000693 0.000000835 -0.000000039 16 6 0.000000090 0.000000311 0.000000164 17 6 -0.000000041 0.000000257 0.000000078 18 6 -0.000000204 -0.000000061 -0.000000115 19 6 -0.000000385 -0.000001839 -0.000000961 20 6 -0.000000216 -0.000000512 -0.000000356 21 6 -0.000000089 -0.000000668 -0.000000334 22 6 -0.000000159 -0.000001052 -0.000000525 23 6 -0.000000324 -0.000001360 -0.000000769 24 6 -0.000000506 -0.000001213 -0.000000810 25 6 -0.000000485 -0.000000762 -0.000000586 26 6 -0.000000031 0.000000587 0.000000264 27 6 -0.000000129 0.000000336 0.000000005 28 6 -0.000000265 0.000000613 0.000000031 29 6 -0.000000043 0.000000951 0.000000398 30 6 0.000000159 0.000001145 0.000000560 31 6 0.000000200 0.000000957 0.000000326 32 1 0.000001046 -0.000001195 0.000000179 33 1 0.000000982 0.000000196 0.000000679 34 1 -0.000000185 -0.000000116 -0.000000155 35 1 -0.000000007 0.000001018 0.000000401 36 1 -0.000000039 0.000000286 0.000000103 37 1 0.000000101 -0.000000471 -0.000000149 38 1 -0.000000010 -0.000001210 -0.000000508 39 1 -0.000000670 -0.000001415 -0.000000970 40 1 -0.000000557 -0.000000669 -0.000000592 41 1 -0.000000320 0.000000057 -0.000000160 42 1 -0.000000086 0.000001106 0.000000415 43 1 0.000000280 0.000001451 0.000000768 44 1 0.000000653 0.000000489 0.000000580 45 1 0.000000519 0.000000034 0.000000359 46 1 -0.000000809 0.000000581 -0.000000260 47 1 -0.000000803 0.000001085 -0.000000040 48 1 -0.000000686 0.000001049 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 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 0.000000197 RMS 0.000000044 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= 2.27D-12 DEPred=-5.48D-11 R=-4.15D-02 Trust test=-4.15D-02 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00256 0.00308 0.00423 0.00498 Eigenvalues --- 0.00849 0.00999 0.01292 0.01535 0.01647 Eigenvalues --- 0.01832 0.01946 0.02080 0.02122 0.02126 Eigenvalues --- 0.02176 0.02188 0.02219 0.02221 0.02232 Eigenvalues --- 0.02237 0.02244 0.02261 0.02264 0.02282 Eigenvalues --- 0.02290 0.02300 0.02308 0.02335 0.02469 Eigenvalues --- 0.02518 0.02558 0.02822 0.03348 0.04391 Eigenvalues --- 0.04734 0.04970 0.05161 0.05460 0.05530 Eigenvalues --- 0.05610 0.06004 0.06747 0.07044 0.07152 Eigenvalues --- 0.07407 0.08542 0.08566 0.09581 0.12740 Eigenvalues --- 0.14971 0.15766 0.15821 0.15969 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16036 0.16118 0.16225 0.17361 0.17391 Eigenvalues --- 0.18735 0.19354 0.21174 0.22026 0.22199 Eigenvalues --- 0.22503 0.23033 0.23306 0.23430 0.23692 Eigenvalues --- 0.24139 0.24521 0.24818 0.24965 0.24997 Eigenvalues --- 0.25131 0.25345 0.25799 0.26254 0.26862 Eigenvalues --- 0.28441 0.29415 0.29545 0.30237 0.31204 Eigenvalues --- 0.32945 0.33159 0.34037 0.34538 0.34653 Eigenvalues --- 0.34713 0.34937 0.35009 0.35348 0.35482 Eigenvalues --- 0.35540 0.35574 0.35597 0.35611 0.35690 Eigenvalues --- 0.35928 0.36069 0.36123 0.36301 0.37230 Eigenvalues --- 0.39290 0.40663 0.40782 0.42647 0.42786 Eigenvalues --- 0.43441 0.44655 0.45962 0.46113 0.46922 Eigenvalues --- 0.47091 0.47329 0.47464 0.47857 0.48222 Eigenvalues --- 0.48564 0.49080 0.50102 0.51704 0.52079 Eigenvalues --- 0.52733 0.53517 0.54123 0.55832 0.60073 Eigenvalues --- 0.65275 0.67067 1.31043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.56927299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72964 0.27036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 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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=-1.394899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926454 6.673985 2 9 0 -1.988328 10.819610 2.821628 3 9 0 2.368698 9.374736 -0.053920 4 8 0 1.084358 8.418118 4.470997 5 7 0 1.125687 11.198084 5.088925 6 7 0 2.144328 10.918950 5.933765 7 7 0 2.700501 12.625107 4.565950 8 7 0 -0.492538 7.381470 6.490032 9 7 0 3.769651 4.254594 11.989583 10 6 0 3.060420 11.797954 5.581560 11 6 0 1.478416 12.214591 4.284378 12 6 0 -0.101733 10.427982 5.116295 13 6 0 -0.055010 9.191334 4.180184 14 6 0 -1.351361 8.339590 4.374182 15 6 0 -1.369561 7.118389 3.444111 16 6 0 -1.478638 7.879722 5.803592 17 6 0 -2.193955 7.228458 8.034307 18 6 0 -0.874665 7.012502 7.765515 19 6 0 2.985521 4.722284 11.278220 20 6 0 0.120908 6.429462 8.682171 21 6 0 -0.114452 6.371109 10.060131 22 6 0 0.818296 5.809803 10.914035 23 6 0 2.013890 5.301523 10.396972 24 6 0 2.264295 5.361354 9.023440 25 6 0 1.322276 5.921840 8.177752 26 6 0 0.070370 9.649149 2.730453 27 6 0 1.179538 9.294254 1.966892 28 6 0 1.284299 9.733456 0.659017 29 6 0 0.321851 10.524097 0.058198 30 6 0 -0.789951 10.885370 0.808467 31 6 0 -0.892053 10.445697 2.114859 32 1 0 4.019528 11.849466 6.077721 33 1 0 0.822141 12.620279 3.528120 34 1 0 0.911353 7.972162 5.323310 35 1 0 -2.207662 8.975377 4.141052 36 1 0 -2.744229 7.002616 8.934907 37 1 0 -1.027481 6.781910 10.475327 38 1 0 0.629006 5.770692 11.980294 39 1 0 3.191451 4.967023 8.624150 40 1 0 1.510902 5.962812 7.112272 41 1 0 1.954259 8.676513 2.399711 42 1 0 0.442378 10.846419 -0.968790 43 1 0 -1.578163 11.502479 0.394368 44 1 0 -0.929912 11.080876 4.842115 45 1 0 -0.239458 10.104757 6.147349 46 1 0 -0.487760 6.499152 3.616981 47 1 0 -2.260834 6.514977 3.627503 48 1 0 -1.377741 7.428457 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647498 4.234263 4.799950 0.000000 5 N 5.482503 3.870525 5.596296 2.848114 0.000000 6 N 5.978563 5.174370 6.187673 3.085026 1.352516 7 N 7.666078 5.318608 5.658463 4.507737 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375876 9 N 9.341927 12.661167 13.161477 9.004158 10.140102 10 C 7.255811 5.836457 6.173256 4.069578 2.084640 11 C 6.630214 4.012969 5.261008 3.821429 1.343503 12 C 4.118020 2.996349 5.826102 2.421317 1.449264 13 C 4.045243 2.869612 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875240 2.438907 3.849365 15 C 3.697670 3.803866 5.594810 2.960660 5.057231 16 C 1.734486 4.218393 7.165717 2.938474 4.278409 17 C 1.718345 6.333299 9.531197 4.985961 5.954261 18 C 2.539999 6.338481 8.788805 4.082569 5.355804 19 C 8.187284 11.551213 12.265528 7.975707 9.148898 20 C 3.984752 7.620252 9.489282 4.755731 6.054812 21 C 4.699587 8.700373 10.838903 6.071722 7.039213 22 C 6.072199 9.922820 11.636517 6.956065 7.941031 23 C 6.758094 10.190823 11.222214 6.759761 7.983338 24 C 6.291534 9.291923 9.925553 5.608992 7.130515 25 C 4.977335 7.977237 8.987653 4.475270 6.117045 26 C 5.273792 2.369921 3.620821 2.360742 3.012522 27 C 6.427625 3.618378 2.346115 2.654659 3.657124 28 C 7.590386 4.070221 1.346432 4.037485 4.668445 29 C 7.836243 3.613973 2.350146 4.948673 5.138933 30 C 6.924443 2.343768 3.605938 4.797342 4.699977 31 C 5.611079 1.356890 4.059933 3.683567 3.671844 32 H 8.044483 6.910649 6.815171 4.792801 3.126713 33 H 6.809628 3.411785 5.075076 4.314619 2.133282 34 H 4.117647 4.772266 5.745056 0.977366 3.241519 35 H 2.847755 2.278198 6.220960 3.355115 4.117051 36 H 2.453566 7.246586 10.609805 6.048819 6.882570 37 H 4.423288 8.706628 11.363178 6.571835 7.290545 38 H 6.768762 10.780685 12.682190 7.975321 8.786025 39 H 7.115190 9.734071 9.767996 5.796427 7.455958 40 H 4.919349 7.364966 7.983191 3.631363 5.625868 41 H 6.569713 4.507202 2.584488 2.261354 3.778455 42 H 8.867837 4.502923 2.591051 5.991666 6.106267 43 H 7.360817 2.554630 4.506213 5.763784 5.426078 44 H 4.183491 2.295838 6.145152 3.359359 2.073678 45 H 3.538791 3.824915 6.766915 2.721653 2.044320 46 H 4.193416 4.642268 5.468441 2.623610 5.181679 47 H 3.433355 4.387888 6.569906 3.940018 5.961189 48 H 4.592863 3.471641 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447050 6.433764 0.000000 9 N 9.150314 11.239168 7.628150 0.000000 10 C 1.317543 1.358377 5.740571 9.923106 0.000000 11 C 2.200591 1.319582 5.666447 11.312891 2.087823 12 C 2.440102 3.603158 3.364687 10.017007 3.477428 13 C 3.301029 4.419553 2.966890 9.999308 4.297002 14 C 4.615759 5.900848 2.476367 10.045212 5.734270 15 C 5.743697 6.938867 3.180568 10.374869 6.789090 16 C 4.730722 6.443263 1.300711 8.885526 6.000407 17 C 6.070643 8.069016 2.302828 7.749366 7.382731 18 C 5.265925 7.383790 1.381671 6.857002 6.569254 19 C 8.226146 10.372580 6.488059 1.157424 9.084198 20 C 5.639457 7.872966 2.467409 5.383526 6.861139 21 C 6.543076 8.787632 3.729528 4.825835 7.719330 22 C 7.257054 9.502065 4.874446 3.505135 8.325885 23 C 7.175843 9.386540 5.086506 2.591364 8.153958 24 C 6.359824 8.533557 4.254309 3.505570 7.342354 25 C 5.539165 7.738113 2.876190 4.826946 6.655078 26 C 4.021804 4.375267 4.426474 11.336551 4.656885 27 C 4.393920 4.490324 5.187811 11.513522 4.782473 28 C 5.474305 5.062746 6.533738 12.828743 5.625672 29 C 6.164383 5.512898 7.204709 13.912295 6.295237 30 C 5.905912 5.415590 6.681763 13.775867 6.200047 31 C 4.901798 4.864579 5.356421 12.552746 5.428505 32 H 2.098323 2.151024 6.363311 9.627805 1.081073 33 H 3.229524 2.146008 6.160067 12.258420 3.146860 34 H 3.252144 5.042275 1.918611 8.150421 4.395664 35 H 5.092260 6.131160 3.316609 10.936796 6.147739 36 H 6.945683 8.963552 3.345303 7.701513 8.242217 37 H 6.913846 9.108322 4.065490 5.629633 8.112989 38 H 8.084632 10.307598 5.830561 3.487448 9.120496 39 H 6.615139 8.680799 4.894465 3.488268 7.479047 40 H 5.133557 7.230842 2.532498 5.639869 6.228400 41 H 4.189771 4.565179 4.939097 10.715160 4.592510 42 H 7.109652 6.236681 8.277316 14.914501 7.118051 43 H 6.699430 6.080243 7.437635 14.682641 6.964963 44 H 3.266323 3.954846 4.073393 10.943962 4.121131 45 H 2.528036 4.182863 2.756406 9.188529 3.751830 46 H 5.641807 6.970859 3.005483 9.657331 6.672814 47 H 6.642234 7.926488 3.474443 10.554642 7.748802 48 H 6.090228 6.952531 4.187048 11.338849 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898161 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976890 2.526361 1.506948 2.481668 17 C 7.239461 4.809277 4.825167 3.916770 4.664936 18 C 6.687080 4.391047 4.274780 3.672811 4.350938 19 C 10.359530 8.947372 8.921847 8.919596 9.278002 20 C 7.392641 5.362202 5.284579 4.937097 5.489388 21 C 8.369159 6.395303 6.521578 6.142871 6.775355 22 C 9.241722 7.469125 7.585656 7.340089 7.892964 23 C 9.243433 7.657806 7.619674 7.538485 7.942985 24 C 8.369180 6.821627 6.595836 6.599883 6.886290 25 C 7.401450 5.630776 5.344816 5.240324 5.575399 26 C 3.313423 2.515639 1.525462 2.537343 2.997909 27 C 3.740112 3.584094 2.536407 3.621033 3.662578 28 C 4.397380 4.719192 3.806082 4.763614 4.651699 29 C 4.696383 5.076712 4.348454 5.118538 5.091575 30 C 4.358242 4.386368 3.844265 4.417070 4.633867 31 C 3.668096 3.103794 2.557271 3.122690 3.614679 32 H 3.131557 4.464275 5.221894 6.638352 7.639455 33 H 1.080373 2.860421 3.598923 4.874857 5.922957 34 H 4.404446 2.664630 1.930538 2.481073 3.076181 35 H 4.909197 2.737900 2.163811 1.091708 2.153264 36 H 8.162281 5.770417 5.884707 4.952553 5.661444 37 H 8.609378 6.547525 6.810276 6.305175 7.047569 38 H 10.073354 8.326993 8.544612 8.268859 8.870004 39 H 8.619475 7.278199 6.937805 7.076268 7.229384 40 H 6.861689 5.149977 4.633851 4.619389 4.804980 41 H 4.036879 3.830741 2.733548 3.865123 3.816583 42 H 5.526395 6.123675 5.431264 6.168390 6.054339 43 H 4.998195 5.062704 4.689753 5.088637 5.344595 44 H 2.719636 1.089644 2.184943 2.812691 4.224809 45 H 3.297446 1.089273 2.176718 2.737930 4.183661 46 H 6.080914 4.222874 2.784298 2.169418 1.091289 47 H 6.848290 4.710608 3.511980 2.171149 1.091836 48 H 5.884176 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027101 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161137 3.753893 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761671 10.287684 6.766971 27 C 4.877199 7.243030 6.561263 10.529260 7.377175 28 C 6.126729 8.530426 7.909932 11.864800 8.754477 29 C 6.576020 8.989373 8.553694 12.909108 9.548787 30 C 5.870221 8.219306 7.962839 12.722168 9.092854 31 C 4.531563 6.861883 6.611887 11.478686 7.764395 32 H 6.787035 7.986821 7.085054 8.883191 7.166509 33 H 5.739708 7.646848 7.230618 11.274865 8.085926 34 H 2.439524 4.188739 3.174141 7.094000 3.779772 35 H 2.120372 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820149 2.742016 2.723896 4.581581 2.158338 38 H 6.858703 5.066064 4.644080 2.673056 3.401434 39 H 6.184585 5.870656 4.631903 2.673274 3.401518 40 H 3.784777 4.022186 2.686914 4.590047 2.148122 41 H 4.899599 7.145153 6.289960 9.773809 6.919517 42 H 7.639159 10.054632 9.629205 13.927019 10.618564 43 H 6.511066 8.775825 8.659596 13.610896 9.864584 44 H 3.387171 5.160331 5.010088 9.858283 6.122573 45 H 2.569925 3.956484 3.547392 8.105390 4.479172 46 H 2.769311 4.791216 4.198042 8.597414 5.102105 47 H 2.685093 4.464689 4.392282 9.448358 5.588352 48 H 3.436944 5.698713 5.407165 10.257757 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031431 9.070336 9.025222 7.924657 6.718123 27 C 8.701707 9.608500 9.365057 8.151029 7.068828 28 C 10.081807 10.989887 10.723904 9.488901 8.429783 29 C 10.838650 11.845685 11.705919 10.526280 9.386628 30 C 10.316401 11.422362 11.444663 10.359969 9.132606 31 C 8.962939 10.091696 10.173516 9.140108 7.882082 32 H 7.934845 8.373491 8.096547 7.338508 6.842663 33 H 9.088261 10.046609 10.107699 9.217936 8.169351 34 H 5.104225 5.995053 5.838659 4.726281 3.538434 35 H 6.797001 8.065394 8.393762 7.543028 6.170859 36 H 2.929275 4.246332 5.260328 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055504 8.680455 7.413514 6.432215 42 H 11.915349 12.911636 12.743471 11.543395 10.425206 43 H 11.040850 12.198892 12.304746 11.266711 10.006855 44 H 7.076338 8.228527 8.539515 7.771702 6.543277 45 H 5.409770 6.502828 6.797642 6.086095 4.904931 46 H 6.455225 7.444997 7.325356 6.172373 4.940663 47 H 6.782798 7.941780 8.097620 7.136089 5.821964 48 H 7.837328 8.942440 8.944955 7.838059 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625074 5.611913 6.428168 7.187773 7.199001 33 H 3.166868 3.691559 4.096229 4.084683 3.606281 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989293 5.046451 4.094399 36 H 7.308991 8.318700 9.600879 10.029837 9.215965 37 H 8.331231 9.142006 10.507897 11.150841 10.504428 38 H 10.045599 10.629524 12.012669 12.838442 12.368633 39 H 8.148565 8.190958 9.476258 10.606187 10.581271 40 H 5.904621 6.138668 7.477541 8.484052 8.322467 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921034 4.976221 4.040808 45 H 3.461033 4.488506 5.708019 6.129329 5.423657 46 H 3.319627 3.649010 4.727629 5.433286 5.217086 47 H 4.007773 4.724211 5.633692 5.956782 5.404702 48 H 2.671908 3.194783 3.927236 4.236247 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465175 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434502 5.026268 4.983539 0.000000 35 H 2.828096 7.126638 4.779195 3.483164 0.000000 36 H 7.861197 8.797947 8.573825 5.229429 5.211596 37 H 9.129026 8.395913 9.261282 5.631967 6.806406 38 H 11.022527 9.126198 10.880872 7.017237 8.931428 39 H 9.437253 7.384987 9.495024 5.012509 8.081799 40 H 7.130539 6.481990 7.592260 2.756326 5.633065 41 H 3.363428 5.278326 4.255384 3.182954 4.521413 42 H 3.383810 7.965892 4.849021 6.933384 6.052602 43 H 2.132515 7.984676 4.102601 6.554029 4.562911 44 H 2.800503 5.158915 2.676945 3.644984 2.560715 45 H 4.099158 4.603023 3.783544 2.559564 3.028952 46 H 4.242056 7.415979 6.260347 2.653081 3.060131 47 H 4.428568 8.596703 6.840273 3.880970 2.513987 48 H 3.069159 7.887772 5.750818 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317074 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814526 10.098894 7.350823 5.456095 42 H 11.091099 12.233092 13.909587 11.582279 9.502364 43 H 9.723645 11.145078 13.113300 11.540827 9.239073 44 H 6.055980 7.086869 9.032268 8.286652 6.107844 45 H 4.864939 5.513048 7.318579 6.655974 4.598972 46 H 5.798746 6.885358 8.468932 6.399667 4.061941 47 H 5.351635 6.963125 8.869851 7.555795 5.164736 48 H 6.691871 8.110832 9.929630 8.105701 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975346 4.514469 0.000000 45 H 4.571331 7.187099 6.069806 1.770076 0.000000 46 H 3.490861 6.386954 6.050413 4.763260 4.411893 47 H 4.893539 6.869836 5.982840 4.908572 4.829297 48 H 3.558071 5.131264 4.544442 4.417570 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457266294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000040 -0.000007 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000010 0.000000842 0.000000313 2 9 0.000000311 0.000001133 0.000000602 3 9 -0.000000380 0.000000385 -0.000000109 4 8 -0.000000234 0.000000059 -0.000000232 5 7 0.000000764 -0.000000337 0.000000429 6 7 0.000000810 -0.000000601 0.000000070 7 7 0.000001161 -0.000000383 0.000000463 8 7 -0.000000246 -0.000000085 -0.000000231 9 7 -0.000000401 -0.000002287 -0.000001091 10 6 0.000000940 -0.000000913 0.000000296 11 6 0.000000770 -0.000000079 0.000000563 12 6 0.000000581 0.000000264 0.000000386 13 6 0.000000096 0.000000338 0.000000181 14 6 -0.000000224 0.000000541 0.000000125 15 6 -0.000000644 0.000000818 -0.000000103 16 6 -0.000000126 0.000000669 0.000000147 17 6 0.000000014 0.000000352 0.000000077 18 6 -0.000000219 -0.000000076 0.000000006 19 6 -0.000000670 -0.000001563 -0.000001252 20 6 -0.000000236 -0.000000490 -0.000000406 21 6 -0.000000021 -0.000000666 -0.000000260 22 6 -0.000000048 -0.000001235 -0.000000603 23 6 -0.000000316 -0.000001429 -0.000000679 24 6 -0.000000498 -0.000001155 -0.000000652 25 6 -0.000000385 -0.000000797 -0.000000539 26 6 0.000000160 0.000000559 0.000000203 27 6 -0.000000286 0.000000443 0.000000110 28 6 -0.000000213 0.000000543 0.000000186 29 6 -0.000000043 0.000000941 0.000000320 30 6 0.000000054 0.000001161 0.000000513 31 6 0.000000229 0.000000887 0.000000616 32 1 0.000001041 -0.000001191 0.000000130 33 1 0.000000953 0.000000216 0.000000683 34 1 -0.000000171 -0.000000176 -0.000000103 35 1 -0.000000015 0.000000927 0.000000414 36 1 -0.000000040 0.000000269 0.000000116 37 1 0.000000029 -0.000000494 -0.000000143 38 1 -0.000000075 -0.000001272 -0.000000567 39 1 -0.000000675 -0.000001363 -0.000000984 40 1 -0.000000519 -0.000000583 -0.000000622 41 1 -0.000000314 0.000000097 -0.000000162 42 1 -0.000000088 0.000001097 0.000000368 43 1 0.000000231 0.000001444 0.000000727 44 1 0.000000705 0.000000422 0.000000624 45 1 0.000000537 0.000000097 0.000000339 46 1 -0.000000810 0.000000575 -0.000000258 47 1 -0.000000797 0.000001075 -0.000000046 48 1 -0.000000684 0.000001020 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002287 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 0.000000313 RMS 0.000000082 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= -2.82D-11 DEPred=-1.39D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00279 0.00333 0.00415 0.00615 Eigenvalues --- 0.00852 0.00993 0.01258 0.01535 0.01662 Eigenvalues --- 0.01833 0.01956 0.02093 0.02126 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02226 0.02233 Eigenvalues --- 0.02238 0.02240 0.02261 0.02265 0.02282 Eigenvalues --- 0.02290 0.02301 0.02325 0.02335 0.02463 Eigenvalues --- 0.02521 0.02694 0.02847 0.03380 0.04344 Eigenvalues --- 0.04729 0.04971 0.05163 0.05457 0.05533 Eigenvalues --- 0.05613 0.06016 0.06767 0.07024 0.07137 Eigenvalues --- 0.07511 0.08450 0.08572 0.09604 0.12780 Eigenvalues --- 0.15043 0.15621 0.15807 0.15968 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16026 0.16105 0.16234 0.17331 0.17432 Eigenvalues --- 0.18825 0.19360 0.21282 0.21916 0.22028 Eigenvalues --- 0.22466 0.23040 0.23216 0.23385 0.23685 Eigenvalues --- 0.24147 0.24530 0.24790 0.24867 0.24998 Eigenvalues --- 0.25013 0.25437 0.25801 0.26221 0.26414 Eigenvalues --- 0.28409 0.29378 0.29554 0.30300 0.31119 Eigenvalues --- 0.32953 0.33279 0.34036 0.34548 0.34675 Eigenvalues --- 0.34707 0.34928 0.34984 0.35327 0.35481 Eigenvalues --- 0.35536 0.35570 0.35594 0.35607 0.35689 Eigenvalues --- 0.35935 0.36046 0.36108 0.36324 0.37322 Eigenvalues --- 0.39119 0.40435 0.40796 0.42589 0.42775 Eigenvalues --- 0.43470 0.44753 0.45880 0.46114 0.46929 Eigenvalues --- 0.47040 0.47230 0.47404 0.47896 0.48187 Eigenvalues --- 0.48579 0.49114 0.49758 0.51574 0.52036 Eigenvalues --- 0.52697 0.53431 0.54196 0.55785 0.60060 Eigenvalues --- 0.65205 0.67087 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.47891906D-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= 2.53350004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 0.00000 0.00000 -0.00000 -0.00000 1.56254 A2 1.86250 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 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 0.000187 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.399980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978180 7.926501 6.674005 2 9 0 -1.988322 10.819597 2.821623 3 9 0 2.368710 9.374727 -0.053916 4 8 0 1.084370 8.418122 4.471004 5 7 0 1.125683 11.198111 5.088903 6 7 0 2.144357 10.918976 5.933703 7 7 0 2.700450 12.625181 4.565914 8 7 0 -0.492531 7.381472 6.490043 9 7 0 3.769615 4.254508 11.989579 10 6 0 3.060419 11.798008 5.581491 11 6 0 1.478364 12.214648 4.284372 12 6 0 -0.101724 10.427989 5.116293 13 6 0 -0.054998 9.191338 4.180188 14 6 0 -1.351348 8.339593 4.374192 15 6 0 -1.369545 7.118385 3.444130 16 6 0 -1.478626 7.879737 5.803605 17 6 0 -2.193944 7.228498 8.034326 18 6 0 -0.874658 7.012516 7.765529 19 6 0 2.985493 4.722218 11.278220 20 6 0 0.120907 6.429458 8.682182 21 6 0 -0.114464 6.371079 10.060139 22 6 0 0.818275 5.809752 10.914039 23 6 0 2.013872 5.301479 10.396976 24 6 0 2.264288 5.361339 9.023448 25 6 0 1.322278 5.921844 8.177763 26 6 0 0.070381 9.649146 2.730455 27 6 0 1.179552 9.294253 1.966897 28 6 0 1.284308 9.733445 0.659018 29 6 0 0.321855 10.524075 0.058193 30 6 0 -0.789948 10.885346 0.808459 31 6 0 -0.892047 10.445683 2.114855 32 1 0 4.019543 11.849527 6.077622 33 1 0 0.822057 12.620343 3.528147 34 1 0 0.911365 7.972168 5.323318 35 1 0 -2.207649 8.975377 4.141055 36 1 0 -2.744217 7.002670 8.934930 37 1 0 -1.027496 6.781871 10.475336 38 1 0 0.628975 5.770618 11.980295 39 1 0 3.191446 4.967013 8.624156 40 1 0 1.510913 5.962836 7.112285 41 1 0 1.954277 8.676520 2.399720 42 1 0 0.442379 10.846389 -0.968798 43 1 0 -1.578165 11.502447 0.394357 44 1 0 -0.929914 11.080870 4.842119 45 1 0 -0.239433 10.104768 6.147351 46 1 0 -0.487744 6.499150 3.617007 47 1 0 -2.260818 6.514974 3.627525 48 1 0 -1.377722 7.428445 2.397913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918402 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647495 4.234263 4.799950 0.000000 5 N 5.482488 3.870512 5.596288 2.848130 0.000000 6 N 5.978573 5.174356 6.187618 3.085017 1.352516 7 N 7.666060 5.318578 5.658475 4.507778 2.188592 8 N 2.551342 5.245513 7.415063 2.763653 4.375905 9 N 9.341926 12.661187 13.161495 9.004176 10.140184 10 C 7.255814 5.836433 6.173214 4.069592 2.084640 11 C 6.630184 4.012944 5.261046 3.821475 1.343503 12 C 4.117998 2.996352 5.826102 2.421318 1.449264 13 C 4.045235 2.869612 4.882174 1.407336 2.499382 14 C 2.847168 2.994433 5.875242 2.438906 3.849366 15 C 3.697681 3.803863 5.594815 2.960656 5.057233 16 C 1.734487 4.218387 7.165720 2.938475 4.278415 17 C 1.718345 6.333289 9.531200 4.985962 5.954265 18 C 2.539999 6.338480 8.788811 4.082575 5.355829 19 C 8.187284 11.551230 12.265544 7.975723 9.148974 20 C 3.984752 7.620258 9.489290 4.755740 6.054856 21 C 4.699586 8.700389 10.838919 6.071739 7.039275 22 C 6.072198 9.922840 11.636535 6.956084 7.941104 23 C 6.758094 10.190837 11.222228 6.759776 7.983407 24 C 6.291535 9.291927 9.925559 5.608999 7.130566 25 C 4.977336 7.977237 8.987656 4.475273 6.117083 26 C 5.273785 2.369921 3.620821 2.360743 3.012514 27 C 6.427623 3.618378 2.346115 2.654660 3.657117 28 C 7.590383 4.070221 1.346432 4.037486 4.668436 29 C 7.836236 3.613973 2.350146 4.948674 5.138922 30 C 6.924431 2.343768 3.605937 4.797343 4.699964 31 C 5.611067 1.356890 4.059933 3.683567 3.671832 32 H 8.044497 6.910624 6.815104 4.792807 3.126712 33 H 6.809580 3.411758 5.075169 4.314678 2.133282 34 H 4.117645 4.772266 5.745056 0.977366 3.241542 35 H 2.847752 2.278191 6.220959 3.355114 4.117046 36 H 2.453565 7.246574 10.609808 6.048820 6.882570 37 H 4.423287 8.706650 11.363198 6.571857 7.290612 38 H 6.768760 10.780711 12.682213 7.975344 8.786107 39 H 7.115191 9.734071 9.767998 5.796430 7.456003 40 H 4.919352 7.364955 7.983185 3.631354 5.625885 41 H 6.569716 4.507202 2.584487 2.261355 3.778452 42 H 8.867829 4.502923 2.591051 5.991667 6.106255 43 H 7.360803 2.554630 4.506213 5.763784 5.426065 44 H 4.183449 2.295844 6.145161 3.359360 2.073675 45 H 3.538777 3.824926 6.766911 2.721648 2.044322 46 H 4.193428 4.642267 5.468450 2.623606 5.181686 47 H 3.433374 4.387883 6.569910 3.940015 5.961191 48 H 4.592873 3.471639 4.882134 3.367354 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447092 6.433808 0.000000 9 N 9.150423 11.239309 7.628151 0.000000 10 C 1.317543 1.358377 5.740619 9.923252 0.000000 11 C 2.200591 1.319582 5.666480 11.312995 2.087823 12 C 2.440104 3.603158 3.364697 10.017045 3.477429 13 C 3.301016 4.419565 2.966897 9.999327 4.296999 14 C 4.615760 5.900855 2.476366 10.045213 5.734273 15 C 5.743690 6.938880 3.180559 10.374847 6.789092 16 C 4.730741 6.443275 1.300711 8.885527 6.000426 17 C 6.070676 8.069025 2.302828 7.749366 7.382761 18 C 5.265973 7.383830 1.381671 6.857002 6.569307 19 C 8.226250 10.372710 6.488060 1.157424 9.084335 20 C 5.639527 7.873035 2.467409 5.383526 6.861221 21 C 6.543174 8.787721 3.729532 4.825835 7.719439 22 C 7.257164 9.502176 4.874450 3.505135 8.326013 23 C 7.175939 9.386654 5.086507 2.591364 8.154081 24 C 6.359893 8.533653 4.254307 3.505570 7.342452 25 C 5.539219 7.738187 2.876186 4.826946 6.655154 26 C 4.021771 4.375267 4.426479 11.336570 4.656860 27 C 4.393874 4.490335 5.187817 11.513540 4.782442 28 C 5.474255 5.062749 6.533743 12.828761 5.625632 29 C 6.164339 5.512887 7.204712 13.912315 6.295194 30 C 5.905878 5.415568 6.681765 13.775887 6.200009 31 C 4.901770 4.864560 5.356423 12.552765 5.428475 32 H 2.098323 2.151024 6.363365 9.627981 1.081073 33 H 3.229524 2.146007 6.160092 12.258512 3.146859 34 H 3.252156 5.042322 1.918618 8.150437 4.395696 35 H 5.092261 6.131151 3.316611 10.936801 6.147735 36 H 6.945716 8.963555 3.345303 7.701512 8.242246 37 H 6.913951 9.108409 4.065497 5.629633 8.113101 38 H 8.084755 10.307719 5.830565 3.487448 9.120638 39 H 6.615195 8.680895 4.894460 3.488268 7.479136 40 H 5.133579 7.230895 2.532489 5.639868 6.228445 41 H 4.189723 4.565205 4.939106 10.715178 4.592484 42 H 7.109607 6.236668 8.277319 14.914520 7.118005 43 H 6.699400 6.080212 7.437636 14.682661 6.964925 44 H 3.266330 3.954836 4.073390 10.943993 4.121131 45 H 2.528050 4.182862 2.756417 9.188560 3.751838 46 H 5.641799 6.970887 3.005471 9.657302 6.672823 47 H 6.642233 7.926499 3.474431 10.554609 7.748807 48 H 6.090210 6.952538 4.187040 11.338828 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391527 1.551703 0.000000 14 C 4.799103 2.544341 1.563211 0.000000 15 C 5.898177 3.918798 2.562606 1.535153 0.000000 16 C 5.462904 2.976886 2.526361 1.506947 2.481668 17 C 7.239454 4.809267 4.825165 3.916770 4.664939 18 C 6.687103 4.391052 4.274784 3.672810 4.350932 19 C 10.359626 8.947406 8.921865 8.919596 9.277981 20 C 7.392689 5.362218 5.284588 4.937097 5.489376 21 C 8.369223 6.395334 6.521596 6.142876 6.775342 22 C 9.241802 7.469162 7.585676 7.340093 7.892947 23 C 9.243516 7.657837 7.619690 7.538486 7.942967 24 C 8.369251 6.821643 6.595843 6.599879 6.886271 25 C 7.401502 5.630784 5.344819 5.240319 5.575384 26 C 3.313439 2.515639 1.525462 2.537343 2.997911 27 C 3.740146 3.584093 2.536407 3.621035 3.662583 28 C 4.397410 4.719193 3.806082 4.763615 4.651702 29 C 4.696397 5.076715 4.348454 5.118536 5.091575 30 C 4.358240 4.386372 3.844265 4.417066 4.633864 31 C 3.668091 3.103797 2.557271 3.122687 3.614677 32 H 3.131556 4.464276 5.221887 6.638356 7.639454 33 H 1.080373 2.860419 3.598953 4.874864 5.922982 34 H 4.404490 2.664633 1.930538 2.481071 3.076173 35 H 4.909187 2.737899 2.163811 1.091708 2.153264 36 H 8.162267 5.770405 5.884704 4.952553 5.661448 37 H 8.609439 6.547563 6.810299 6.305184 7.047560 38 H 10.073441 8.327037 8.544637 8.268865 8.869987 39 H 8.619547 7.278210 6.937808 7.076261 7.229365 40 H 6.861727 5.149968 4.633842 4.619380 4.804965 41 H 4.036924 3.830738 2.733549 3.865128 3.816591 42 H 5.526408 6.123678 5.431264 6.168388 6.054338 43 H 4.998182 5.062709 4.689753 5.088632 5.344590 44 H 2.719621 1.089644 2.184941 2.812679 4.224801 45 H 3.297440 1.089273 2.176718 2.737935 4.183663 46 H 6.080944 4.222872 2.784298 2.169418 1.091289 47 H 6.848301 4.710606 3.511980 2.171148 1.091836 48 H 5.884191 4.244412 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254419 5.761674 10.287701 6.766978 27 C 4.877202 7.243032 6.561268 10.529277 7.377183 28 C 6.126730 8.530426 7.909937 11.864817 8.754484 29 C 6.576019 8.989370 8.553697 12.909126 9.548794 30 C 5.870217 8.219300 7.962839 12.722185 9.092860 31 C 4.531560 6.861877 6.611888 11.478703 7.764401 32 H 6.787060 7.986865 7.085119 8.883356 7.166606 33 H 5.739704 7.646823 7.230628 11.274949 8.085960 34 H 2.439524 4.188741 3.174147 7.094014 3.779781 35 H 2.120371 4.267240 4.332032 9.797817 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932813 37 H 4.820155 2.742008 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184581 5.870659 4.631904 2.673274 3.401518 40 H 3.784772 4.022191 2.686914 4.590047 2.148122 41 H 4.899604 7.145159 6.289968 9.773826 6.919528 42 H 7.639157 10.054629 9.629207 13.927036 10.618570 43 H 6.511060 8.775817 8.659595 13.610913 9.864589 44 H 3.387152 5.160303 5.010079 9.858310 6.122576 45 H 2.569927 3.956478 3.547399 8.105419 4.479187 46 H 2.769310 4.791219 4.198033 8.597386 5.102089 47 H 2.685094 4.464694 4.392274 9.448327 5.588335 48 H 3.436944 5.698715 5.407160 10.257737 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031448 9.070356 9.025237 7.924663 6.718124 27 C 8.701723 9.608519 9.365072 8.151035 7.068831 28 C 10.081823 10.989906 10.723918 9.488907 8.429785 29 C 10.838666 11.845703 11.705933 10.526286 9.386629 30 C 10.316417 11.422381 11.444677 10.359973 9.132606 31 C 8.962955 10.091715 10.173531 9.140113 7.882082 32 H 7.934976 8.373645 8.096694 7.338623 6.842752 33 H 9.088305 10.046670 10.107770 9.217999 8.169397 34 H 5.104242 5.995071 5.838673 4.726287 3.538437 35 H 6.797010 8.065403 8.393766 7.543027 6.170856 36 H 2.929267 4.246326 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055523 8.680470 7.413522 6.432219 42 H 11.915364 12.911655 12.743485 11.543400 10.425207 43 H 11.040865 12.198911 12.304760 11.266715 10.006853 44 H 7.076357 8.228552 8.539536 7.771710 6.543275 45 H 5.409803 6.502864 6.797668 6.086105 4.904934 46 H 6.455206 7.444974 7.325331 6.172349 4.940644 47 H 6.782777 7.941754 8.097593 7.136066 5.821946 48 H 7.837318 8.942426 8.944937 7.838040 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625041 5.611866 6.428109 7.187715 7.198953 33 H 3.166914 3.691637 4.096310 4.084743 3.606310 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762821 4.037546 4.989291 5.046447 4.094393 36 H 7.308988 8.318702 9.600879 10.029833 9.215957 37 H 8.331253 9.142027 10.507918 11.150862 10.504449 38 H 10.045623 10.629548 12.012693 12.838466 12.368658 39 H 8.148567 8.190960 9.476259 10.606188 10.581271 40 H 5.904612 6.138661 7.477533 8.484043 8.322457 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921044 4.976234 4.040821 45 H 3.461034 4.488502 5.708018 6.129332 5.423664 46 H 3.319631 3.649019 4.727635 5.433289 5.217086 47 H 4.007774 4.724216 5.633695 5.956780 5.404697 48 H 2.671909 3.194787 3.927237 4.236246 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465138 0.000000 33 H 3.108809 4.161478 0.000000 34 H 4.434502 5.026297 4.983588 0.000000 35 H 2.828090 7.126637 4.779179 3.483163 0.000000 36 H 7.861189 8.797993 8.573789 5.229431 5.211594 37 H 9.129048 8.396048 9.261320 5.631987 6.806420 38 H 11.022552 9.126370 10.880939 7.017258 8.931439 39 H 9.437253 7.385092 9.495093 5.012511 8.081795 40 H 7.130529 6.482043 7.592297 2.756316 5.633056 41 H 3.363428 5.278283 4.255469 3.182955 4.521415 42 H 3.383810 7.965828 4.849080 6.933384 6.052597 43 H 2.132515 7.984629 4.102608 6.554028 4.562903 44 H 2.800512 5.158917 2.676920 3.644982 2.560703 45 H 4.099164 4.603034 3.783531 2.559561 3.028964 46 H 4.242057 7.415983 6.260390 2.653071 3.060131 47 H 4.428564 8.596707 6.840287 3.880963 2.513986 48 H 3.069158 7.887756 5.750849 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470144 0.000000 41 H 8.221107 8.814547 10.098917 7.350826 5.456090 42 H 11.091095 12.233112 13.909611 11.582279 9.502355 43 H 9.723634 11.145099 13.113325 11.540827 9.239061 44 H 6.055948 7.086893 9.032302 8.286656 6.107828 45 H 4.864931 5.513089 7.318622 6.655977 4.598958 46 H 5.798751 6.885343 8.468909 6.399643 4.061925 47 H 5.351642 6.963106 8.869822 7.555773 5.164723 48 H 6.691874 8.110825 9.929616 8.105681 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975360 4.514482 0.000000 45 H 4.571323 7.187102 6.069814 1.770076 0.000000 46 H 3.490873 6.386957 6.050411 4.763253 4.411891 47 H 4.893548 6.869833 5.982832 4.908560 4.829301 48 H 3.558077 5.131262 4.544437 4.417566 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298763 0.0724515 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4441757248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000049 0.000006 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2631 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000132 0.000000695 0.000000229 2 9 0.000000249 0.000001203 0.000000665 3 9 -0.000000514 0.000000399 -0.000000008 4 8 -0.000000184 0.000000152 -0.000000173 5 7 0.000000634 -0.000000538 0.000000605 6 7 0.000000480 -0.000000404 0.000000117 7 7 0.000001320 -0.000000609 0.000000654 8 7 -0.000000083 -0.000000001 -0.000000133 9 7 -0.000000356 -0.000002167 -0.000001063 10 6 0.000001165 -0.000000620 0.000000102 11 6 0.000000904 -0.000000177 0.000000356 12 6 0.000000639 0.000000567 0.000000430 13 6 0.000000010 0.000000115 0.000000252 14 6 -0.000000262 0.000000768 0.000000068 15 6 -0.000000696 0.000000704 -0.000000117 16 6 -0.000000216 0.000000635 0.000000252 17 6 0.000000004 0.000000181 0.000000068 18 6 -0.000000156 0.000000071 -0.000000186 19 6 -0.000000563 -0.000001753 -0.000001131 20 6 -0.000000268 -0.000000546 -0.000000411 21 6 -0.000000078 -0.000000724 -0.000000216 22 6 -0.000000251 -0.000001036 -0.000000475 23 6 -0.000000231 -0.000001395 -0.000000763 24 6 -0.000000475 -0.000001227 -0.000000823 25 6 -0.000000456 -0.000000764 -0.000000585 26 6 0.000000143 0.000000511 0.000000197 27 6 -0.000000364 0.000000365 0.000000183 28 6 -0.000000055 0.000000585 -0.000000149 29 6 -0.000000083 0.000000923 0.000000490 30 6 0.000000061 0.000001170 0.000000610 31 6 0.000000277 0.000000979 0.000000330 32 1 0.000001011 -0.000001229 0.000000160 33 1 0.000000920 0.000000208 0.000000608 34 1 -0.000000130 -0.000000198 -0.000000150 35 1 -0.000000010 0.000000879 0.000000447 36 1 -0.000000060 0.000000262 0.000000068 37 1 0.000000111 -0.000000476 -0.000000154 38 1 -0.000000029 -0.000001216 -0.000000533 39 1 -0.000000652 -0.000001371 -0.000000974 40 1 -0.000000546 -0.000000634 -0.000000588 41 1 -0.000000297 0.000000011 -0.000000126 42 1 -0.000000063 0.000001108 0.000000381 43 1 0.000000289 0.000001464 0.000000758 44 1 0.000000705 0.000000434 0.000000711 45 1 0.000000542 -0.000000024 0.000000289 46 1 -0.000000796 0.000000573 -0.000000253 47 1 -0.000000770 0.000001104 -0.000000047 48 1 -0.000000689 0.000001042 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002167 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000078 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 19 51 DE= 6.23D-11 DEPred=-4.40D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00241 0.00278 0.00311 0.00430 0.00571 Eigenvalues --- 0.00850 0.01001 0.01267 0.01548 0.01652 Eigenvalues --- 0.01837 0.01950 0.02079 0.02125 0.02128 Eigenvalues --- 0.02177 0.02189 0.02219 0.02227 0.02233 Eigenvalues --- 0.02236 0.02239 0.02259 0.02264 0.02283 Eigenvalues --- 0.02290 0.02300 0.02317 0.02335 0.02469 Eigenvalues --- 0.02519 0.02628 0.02826 0.03344 0.04384 Eigenvalues --- 0.04742 0.04962 0.05167 0.05436 0.05529 Eigenvalues --- 0.05609 0.06007 0.06746 0.07061 0.07218 Eigenvalues --- 0.07470 0.08485 0.08568 0.09584 0.12743 Eigenvalues --- 0.14928 0.15663 0.15803 0.15970 0.15978 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16026 0.16102 0.16223 0.17324 0.17408 Eigenvalues --- 0.18721 0.19342 0.21297 0.22026 0.22109 Eigenvalues --- 0.22591 0.23041 0.23257 0.23429 0.23679 Eigenvalues --- 0.24146 0.24537 0.24835 0.24944 0.24996 Eigenvalues --- 0.25044 0.25444 0.25800 0.26225 0.26613 Eigenvalues --- 0.28416 0.29279 0.29569 0.30251 0.31054 Eigenvalues --- 0.32945 0.33181 0.34025 0.34529 0.34654 Eigenvalues --- 0.34708 0.34938 0.34985 0.35282 0.35477 Eigenvalues --- 0.35536 0.35569 0.35594 0.35607 0.35688 Eigenvalues --- 0.35939 0.36017 0.36109 0.36298 0.37275 Eigenvalues --- 0.39203 0.40627 0.40746 0.42592 0.42781 Eigenvalues --- 0.43448 0.44830 0.45803 0.46112 0.46950 Eigenvalues --- 0.47067 0.47191 0.47398 0.47852 0.48185 Eigenvalues --- 0.48576 0.49137 0.49719 0.51591 0.52196 Eigenvalues --- 0.52689 0.53481 0.54122 0.55799 0.60079 Eigenvalues --- 0.65555 0.67128 1.31048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.42136574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62886 0.37114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 0.00000 -0.00000 1.91413 A26 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 -0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 -0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -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 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.872990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926481 6.673998 2 9 0 -1.988325 10.819605 2.821623 3 9 0 2.368703 9.374723 -0.053916 4 8 0 1.084364 8.418123 4.471003 5 7 0 1.125688 11.198102 5.088910 6 7 0 2.144348 10.918968 5.933725 7 7 0 2.700477 12.625147 4.565921 8 7 0 -0.492534 7.381477 6.490042 9 7 0 3.769630 4.254541 11.989579 10 6 0 3.060424 11.797985 5.581513 11 6 0 1.478390 12.214623 4.284368 12 6 0 -0.101726 10.427991 5.116294 13 6 0 -0.055004 9.191339 4.180188 14 6 0 -1.351354 8.339596 4.374191 15 6 0 -1.369554 7.118389 3.444127 16 6 0 -1.478632 7.879736 5.803604 17 6 0 -2.193950 7.228479 8.034319 18 6 0 -0.874662 7.012511 7.765525 19 6 0 2.985505 4.722243 11.278218 20 6 0 0.120906 6.429460 8.682178 21 6 0 -0.114468 6.371073 10.060134 22 6 0 0.818276 5.809754 10.914036 23 6 0 2.013880 5.301496 10.396974 24 6 0 2.264298 5.361362 9.023446 25 6 0 1.322284 5.921860 8.177761 26 6 0 0.070375 9.649148 2.730455 27 6 0 1.179545 9.294251 1.966896 28 6 0 1.284303 9.733445 0.659018 29 6 0 0.321853 10.524078 0.058194 30 6 0 -0.789949 10.885353 0.808461 31 6 0 -0.892050 10.445689 2.114856 32 1 0 4.019542 11.849500 6.077656 33 1 0 0.822096 12.620315 3.528129 34 1 0 0.911360 7.972169 5.323317 35 1 0 -2.207656 8.975381 4.141057 36 1 0 -2.744225 7.002642 8.934920 37 1 0 -1.027504 6.781855 10.475331 38 1 0 0.628973 5.770615 11.980291 39 1 0 3.191462 4.967048 8.624156 40 1 0 1.510922 5.962858 7.112284 41 1 0 1.954268 8.676515 2.399719 42 1 0 0.442378 10.846393 -0.968796 43 1 0 -1.578164 11.502457 0.394358 44 1 0 -0.929911 11.080878 4.842118 45 1 0 -0.239441 10.104770 6.147350 46 1 0 -0.487752 6.499154 3.617000 47 1 0 -2.260826 6.514978 3.627523 48 1 0 -1.377735 7.428451 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799948 0.000000 5 N 5.482500 3.870520 5.596290 2.848122 0.000000 6 N 5.978575 5.174363 6.187639 3.085020 1.352515 7 N 7.666074 5.318592 5.658465 4.507758 2.188592 8 N 2.551342 5.245514 7.415059 2.763650 4.375894 9 N 9.341927 12.661182 13.161482 9.004168 10.140153 10 C 7.255819 5.836445 6.173228 4.069584 2.084640 11 C 6.630203 4.012955 5.261027 3.821453 1.343503 12 C 4.118013 2.996353 5.826102 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994435 5.875240 2.438906 3.849366 15 C 3.697673 3.803865 5.594811 2.960658 5.057232 16 C 1.734487 4.218391 7.165718 2.938474 4.278413 17 C 1.718345 6.333298 9.531197 4.985962 5.954271 18 C 2.539999 6.338484 8.788807 4.082573 5.355823 19 C 8.187284 11.551225 12.265532 7.975716 9.148946 20 C 3.984752 7.620259 9.489284 4.755737 6.054843 21 C 4.699586 8.700392 10.838915 6.071738 7.039266 22 C 6.072198 9.922840 11.636529 6.956081 7.941089 23 C 6.758094 10.190834 11.222218 6.759770 7.983382 24 C 6.291535 9.291923 9.925546 5.608990 7.130536 25 C 4.977336 7.977234 8.987645 4.475265 6.117057 26 C 5.273790 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654658 3.657119 28 C 7.590385 4.070221 1.346432 4.037484 4.668439 29 C 7.836240 3.613972 2.350146 4.948672 5.138926 30 C 6.924438 2.343768 3.605938 4.797342 4.699970 31 C 5.611075 1.356890 4.059933 3.683567 3.671837 32 H 8.044497 6.910636 6.815128 4.792802 3.126712 33 H 6.809606 3.411770 5.075127 4.314651 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241532 35 H 2.847754 2.278196 6.220960 3.355115 4.117049 36 H 2.453565 7.246585 10.609805 6.048821 6.882580 37 H 4.423287 8.706655 11.363196 6.571858 7.290611 38 H 6.768760 10.780712 12.682208 7.975343 8.786096 39 H 7.115191 9.734064 9.767982 5.796418 7.455966 40 H 4.919352 7.364950 7.983172 3.631342 5.625854 41 H 6.569714 4.507202 2.584488 2.261353 3.778451 42 H 8.867834 4.502923 2.591051 5.991665 6.106260 43 H 7.360812 2.554630 4.506214 5.763783 5.426072 44 H 4.183473 2.295845 6.145159 3.359359 2.073676 45 H 3.538790 3.824924 6.766911 2.721649 2.044321 46 H 4.193420 4.642266 5.468442 2.623607 5.181681 47 H 3.433361 4.387887 6.569907 3.940016 5.961190 48 H 4.592866 3.471639 4.882133 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447076 6.433790 0.000000 9 N 9.150382 11.239254 7.628150 0.000000 10 C 1.317543 1.358377 5.740600 9.923196 0.000000 11 C 2.200591 1.319582 5.666467 11.312955 2.087823 12 C 2.440103 3.603158 3.364694 10.017032 3.477428 13 C 3.301022 4.419559 2.966894 9.999319 4.297000 14 C 4.615760 5.900851 2.476366 10.045212 5.734272 15 C 5.743693 6.938873 3.180562 10.374853 6.789090 16 C 4.730734 6.443271 1.300711 8.885526 6.000419 17 C 6.070670 8.069029 2.302828 7.749366 7.382757 18 C 5.265958 7.383818 1.381671 6.857002 6.569290 19 C 8.226211 10.372660 6.488059 1.157424 9.084283 20 C 5.639503 7.873012 2.467409 5.383526 6.861192 21 C 6.543153 8.787704 3.729532 4.825835 7.719415 22 C 7.257137 9.502149 4.874450 3.505135 8.325980 23 C 7.175904 9.386611 5.086506 2.591364 8.154035 24 C 6.359854 8.533602 4.254307 3.505569 7.342400 25 C 5.539186 7.738144 2.876186 4.826946 6.655110 26 C 4.021784 4.375265 4.426476 11.336562 4.656869 27 C 4.393892 4.490326 5.187813 11.513530 4.782452 28 C 5.474274 5.062744 6.533739 12.828751 5.625646 29 C 6.164357 5.512889 7.204710 13.912304 6.295210 30 C 5.905893 5.415576 6.681764 13.775879 6.200024 31 C 4.901782 4.864567 5.356423 12.552758 5.428487 32 H 2.098323 2.151024 6.363343 9.627912 1.081073 33 H 3.229524 2.146008 6.160082 12.258477 3.146860 34 H 3.252150 5.042301 1.918615 8.150430 4.395681 35 H 5.092262 6.131156 3.316610 10.936799 6.147738 36 H 6.945712 8.963565 3.345303 7.701513 8.242245 37 H 6.913938 9.108405 4.065497 5.629633 8.113087 38 H 8.084730 10.307698 5.830565 3.487448 9.120609 39 H 6.615151 8.680831 4.894460 3.488268 7.479074 40 H 5.133543 7.230844 2.532489 5.639868 6.228397 41 H 4.189741 4.565190 4.939100 10.715167 4.592491 42 H 7.109625 6.236671 8.277317 14.914509 7.118022 43 H 6.699413 6.080225 7.437636 14.682654 6.964942 44 H 3.266327 3.954841 4.073392 10.943983 4.121131 45 H 2.528044 4.182863 2.756414 9.188550 3.751835 46 H 5.641801 6.970871 3.005476 9.657311 6.672816 47 H 6.642234 7.926493 3.474434 10.554618 7.748804 48 H 6.090218 6.952534 4.187043 11.338834 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239465 4.809278 4.825167 3.916770 4.664934 18 C 6.687098 4.391055 4.274784 3.672810 4.350932 19 C 10.359590 8.947395 8.921858 8.919595 9.277987 20 C 7.392673 5.362215 5.284586 4.937097 5.489379 21 C 8.369215 6.395335 6.521596 6.142876 6.775343 22 C 9.241786 7.469159 7.585674 7.340093 7.892950 23 C 9.243486 7.657827 7.619684 7.538485 7.942972 24 C 8.369212 6.821630 6.595835 6.599878 6.886278 25 C 7.401470 5.630773 5.344812 5.240319 5.575390 26 C 3.313430 2.515640 1.525462 2.537343 2.997910 27 C 3.740128 3.584093 2.536407 3.621034 3.662580 28 C 4.397395 4.719193 3.806082 4.763614 4.651699 29 C 4.696389 5.076714 4.348454 5.118537 5.091574 30 C 4.358240 4.386372 3.844265 4.417068 4.633864 31 C 3.668092 3.103797 2.557271 3.122688 3.614678 32 H 3.131557 4.464275 5.221889 6.638354 7.639453 33 H 1.080373 2.860419 3.598939 4.874860 5.922970 34 H 4.404470 2.664632 1.930538 2.481072 3.076177 35 H 4.909192 2.737901 2.163812 1.091708 2.153264 36 H 8.162283 5.770418 5.884708 4.952553 5.661441 37 H 8.609442 6.547568 6.810301 6.305184 7.047558 38 H 10.073430 8.327036 8.544635 8.268864 8.869989 39 H 8.619497 7.278192 6.937797 7.076261 7.229373 40 H 6.861686 5.149954 4.633833 4.619379 4.804973 41 H 4.036901 3.830738 2.733548 3.865125 3.816587 42 H 5.526401 6.123678 5.431264 6.168389 6.054337 43 H 4.998188 5.062709 4.689753 5.088634 5.344591 44 H 2.719628 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737934 4.183663 46 H 6.080928 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761673 10.287693 6.766976 27 C 4.877200 7.243031 6.561265 10.529267 7.377178 28 C 6.126729 8.530426 7.909934 11.864807 8.754480 29 C 6.576019 8.989372 8.553696 12.909117 9.548790 30 C 5.870219 8.219305 7.962840 12.722178 9.092859 31 C 4.531562 6.861882 6.611889 11.478697 7.764400 32 H 6.787050 7.986855 7.085097 8.883292 7.166571 33 H 5.739706 7.646841 7.230628 11.274918 8.085950 34 H 2.439524 4.188742 3.174145 7.094008 3.779778 35 H 2.120371 4.267240 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820155 2.742008 2.723896 4.581580 2.158339 38 H 6.858707 5.066060 4.644080 2.673057 3.401434 39 H 6.184581 5.870659 4.631903 2.673274 3.401518 40 H 3.784772 4.022191 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054631 9.629206 13.927027 10.618567 43 H 6.511064 8.775824 8.659598 13.610907 9.864588 44 H 3.387161 5.160322 5.010087 9.858302 6.122579 45 H 2.569928 3.956489 3.547402 8.105410 4.479186 46 H 2.769311 4.791214 4.198035 8.597395 5.102093 47 H 2.685093 4.464685 4.392272 9.448335 5.588337 48 H 3.436944 5.698710 5.407160 10.257743 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070353 9.025231 7.924654 6.718117 27 C 8.701721 9.608514 9.365063 8.151025 7.068822 28 C 10.081820 10.989901 10.723909 9.488897 8.429776 29 C 10.838665 11.845700 11.705926 10.526276 9.386621 30 C 10.316417 11.422379 11.444671 10.359966 9.132600 31 C 8.962956 10.091713 10.173526 9.140106 7.882076 32 H 7.934944 8.373602 8.096638 7.338562 6.842701 33 H 9.088304 10.046660 10.107744 9.217964 8.169368 34 H 5.104240 5.995068 5.838667 4.726279 3.538429 35 H 6.797009 8.065401 8.393764 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055517 8.680460 7.413509 6.432208 42 H 11.915363 12.911651 12.743478 11.543391 10.425199 43 H 11.040867 12.198910 12.304755 11.266708 10.006849 44 H 7.076362 8.228554 8.539531 7.771701 6.543269 45 H 5.409805 6.502862 6.797661 6.086095 4.904925 46 H 6.455209 7.444979 7.325339 6.172359 4.940652 47 H 6.782777 7.941756 8.097599 7.136076 5.821954 48 H 7.837319 8.942429 8.944943 7.838047 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625053 5.611882 6.428130 7.187738 7.198972 33 H 3.166892 3.691601 4.096273 4.084716 3.606297 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331255 9.142027 10.507918 11.150863 10.504452 38 H 10.045622 10.629544 12.012689 12.838463 12.368657 39 H 8.148555 8.190947 9.476245 10.606176 10.581260 40 H 5.904603 6.138649 7.477521 8.484033 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976231 4.040818 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319628 3.649012 4.727629 5.433284 5.217083 47 H 4.007774 4.724214 5.633693 5.956780 5.404699 48 H 2.671909 3.194786 3.927237 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026283 4.983566 0.000000 35 H 2.828094 7.126638 4.779187 3.483164 0.000000 36 H 7.861196 8.797985 8.573814 5.229432 5.211595 37 H 9.129051 8.396026 9.261331 5.631988 6.806419 38 H 11.022551 9.126330 10.880934 7.017256 8.931437 39 H 9.437244 7.385020 9.495045 5.012500 8.081793 40 H 7.130522 6.481990 7.592258 2.756304 5.633055 41 H 3.363428 5.278296 4.255430 3.182952 4.521414 42 H 3.383810 7.965853 4.849054 6.933383 6.052600 43 H 2.132516 7.984649 4.102606 6.554029 4.562908 44 H 2.800510 5.158916 2.676932 3.644983 2.560710 45 H 4.099163 4.603029 3.783537 2.559562 3.028960 46 H 4.242055 7.415978 6.260368 2.653075 3.060131 47 H 4.428567 8.596703 6.840281 3.880965 2.513987 48 H 3.069158 7.887762 5.750835 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814545 10.098912 7.350810 5.456075 42 H 11.091098 12.233114 13.909608 11.582266 9.502345 43 H 9.723643 11.145103 13.113325 11.540818 9.239055 44 H 6.055970 7.086904 9.032305 8.286643 6.107819 45 H 4.864944 5.513095 7.318623 6.655963 4.598946 46 H 5.798744 6.885343 8.468913 6.399655 4.061936 47 H 5.351631 6.963102 8.869823 7.555785 5.164735 48 H 6.691868 8.110824 9.929618 8.105689 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975357 4.514480 0.000000 45 H 4.571325 7.187101 6.069813 1.770076 0.000000 46 H 3.490864 6.386952 6.050409 4.763257 4.411892 47 H 4.893543 6.869834 5.982836 4.908567 4.829300 48 H 3.558076 5.131262 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447553027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2983 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000007 0.000000772 0.000000293 2 9 0.000000369 0.000001133 0.000000694 3 9 -0.000000422 0.000000396 -0.000000080 4 8 -0.000000153 -0.000000072 -0.000000067 5 7 0.000000772 -0.000000074 0.000000326 6 7 0.000000916 -0.000000827 0.000000157 7 7 0.000000899 -0.000000518 0.000000491 8 7 -0.000000188 0.000000019 -0.000000081 9 7 -0.000000557 -0.000002122 -0.000001231 10 6 0.000000946 -0.000000783 0.000000280 11 6 0.000000988 0.000000027 0.000000481 12 6 0.000000427 0.000000130 0.000000379 13 6 0.000000090 0.000000315 0.000000182 14 6 -0.000000175 0.000000708 0.000000189 15 6 -0.000000659 0.000000853 -0.000000048 16 6 -0.000000227 0.000000436 0.000000042 17 6 -0.000000070 0.000000313 0.000000096 18 6 -0.000000171 -0.000000080 -0.000000113 19 6 -0.000000159 -0.000001948 -0.000000756 20 6 -0.000000221 -0.000000493 -0.000000328 21 6 -0.000000096 -0.000000663 -0.000000359 22 6 -0.000000284 -0.000001009 -0.000000484 23 6 -0.000000415 -0.000001325 -0.000000836 24 6 -0.000000497 -0.000001212 -0.000000952 25 6 -0.000000457 -0.000000754 -0.000000596 26 6 -0.000000006 0.000000553 0.000000215 27 6 -0.000000170 0.000000370 0.000000015 28 6 -0.000000195 0.000000566 0.000000083 29 6 -0.000000061 0.000000956 0.000000352 30 6 0.000000146 0.000001146 0.000000547 31 6 0.000000121 0.000000969 0.000000478 32 1 0.000001046 -0.000001195 0.000000144 33 1 0.000000975 0.000000200 0.000000736 34 1 -0.000000190 -0.000000107 -0.000000209 35 1 -0.000000022 0.000000986 0.000000372 36 1 -0.000000018 0.000000307 0.000000094 37 1 0.000000127 -0.000000478 -0.000000144 38 1 -0.000000006 -0.000001230 -0.000000490 39 1 -0.000000642 -0.000001431 -0.000000965 40 1 -0.000000556 -0.000000662 -0.000000571 41 1 -0.000000320 0.000000078 -0.000000162 42 1 -0.000000089 0.000001103 0.000000402 43 1 0.000000264 0.000001448 0.000000755 44 1 0.000000671 0.000000479 0.000000607 45 1 0.000000543 0.000000036 0.000000365 46 1 -0.000000803 0.000000562 -0.000000258 47 1 -0.000000796 0.000001085 -0.000000049 48 1 -0.000000682 0.000001036 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 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 0.000000351 RMS 0.000000077 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= -3.77D-11 DEPred=-1.87D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00290 0.00317 0.00421 0.00485 Eigenvalues --- 0.00845 0.00991 0.01265 0.01534 0.01653 Eigenvalues --- 0.01834 0.01952 0.02072 0.02125 0.02127 Eigenvalues --- 0.02176 0.02190 0.02219 0.02222 0.02232 Eigenvalues --- 0.02236 0.02239 0.02259 0.02264 0.02280 Eigenvalues --- 0.02288 0.02300 0.02318 0.02336 0.02465 Eigenvalues --- 0.02520 0.02606 0.02829 0.03351 0.04349 Eigenvalues --- 0.04725 0.04989 0.05166 0.05493 0.05534 Eigenvalues --- 0.05617 0.06007 0.06761 0.07065 0.07137 Eigenvalues --- 0.07483 0.08470 0.08563 0.09594 0.12847 Eigenvalues --- 0.15066 0.15645 0.15819 0.15970 0.15983 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16025 0.16098 0.16235 0.17383 0.17424 Eigenvalues --- 0.18903 0.19445 0.21067 0.21959 0.22026 Eigenvalues --- 0.22428 0.23036 0.23222 0.23404 0.23675 Eigenvalues --- 0.24152 0.24535 0.24828 0.24876 0.24999 Eigenvalues --- 0.25029 0.25442 0.25794 0.26239 0.26523 Eigenvalues --- 0.28465 0.29404 0.29564 0.30346 0.31069 Eigenvalues --- 0.32957 0.33366 0.34012 0.34545 0.34665 Eigenvalues --- 0.34709 0.34938 0.35021 0.35357 0.35481 Eigenvalues --- 0.35539 0.35572 0.35600 0.35611 0.35688 Eigenvalues --- 0.35952 0.36059 0.36134 0.36301 0.37298 Eigenvalues --- 0.39198 0.40549 0.40719 0.42693 0.42770 Eigenvalues --- 0.43462 0.44820 0.45999 0.46114 0.46954 Eigenvalues --- 0.47112 0.47283 0.47460 0.47937 0.48206 Eigenvalues --- 0.48580 0.49242 0.50091 0.51591 0.52138 Eigenvalues --- 0.52695 0.53590 0.54220 0.55811 0.60081 Eigenvalues --- 0.65476 0.67096 1.31012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.29879562D-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: 0.43508 0.56492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 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0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.251256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926480 6.673995 2 9 0 -1.988322 10.819606 2.821628 3 9 0 2.368704 9.374730 -0.053918 4 8 0 1.084366 8.418116 4.470999 5 7 0 1.125685 11.198098 5.088913 6 7 0 2.144352 10.918959 5.933720 7 7 0 2.700464 12.625157 4.565932 8 7 0 -0.492535 7.381468 6.490036 9 7 0 3.769630 4.254550 11.989584 10 6 0 3.060421 11.797986 5.581513 11 6 0 1.478378 12.214630 4.284381 12 6 0 -0.101726 10.427982 5.116296 13 6 0 -0.055002 9.191333 4.180186 14 6 0 -1.351353 8.339590 4.374186 15 6 0 -1.369551 7.118384 3.444120 16 6 0 -1.478632 7.879728 5.803598 17 6 0 -2.193949 7.228481 8.034317 18 6 0 -0.874662 7.012508 7.765522 19 6 0 2.985504 4.722249 11.278222 20 6 0 0.120906 6.429459 8.682177 21 6 0 -0.114459 6.371096 10.060135 22 6 0 0.818285 5.809780 10.914039 23 6 0 2.013879 5.301500 10.396975 24 6 0 2.264288 5.361342 9.023445 25 6 0 1.322275 5.921838 8.177758 26 6 0 0.070377 9.649147 2.730455 27 6 0 1.179546 9.294252 1.966895 28 6 0 1.284305 9.733451 0.659018 29 6 0 0.321855 10.524087 0.058197 30 6 0 -0.789947 10.885360 0.808465 31 6 0 -0.892048 10.445691 2.114859 32 1 0 4.019541 11.849501 6.077651 33 1 0 0.822078 12.620326 3.528150 34 1 0 0.911361 7.972160 5.323312 35 1 0 -2.207654 8.975375 4.141052 36 1 0 -2.744223 7.002649 8.934919 37 1 0 -1.027487 6.781896 10.475332 38 1 0 0.628991 5.770661 11.980296 39 1 0 3.191444 4.967010 8.624154 40 1 0 1.510905 5.962817 7.112279 41 1 0 1.954268 8.676514 2.399715 42 1 0 0.442380 10.846405 -0.968792 43 1 0 -1.578161 11.502466 0.394365 44 1 0 -0.929913 11.080867 4.842125 45 1 0 -0.239437 10.104756 6.147352 46 1 0 -0.487750 6.499148 3.616994 47 1 0 -2.260824 6.514973 3.627512 48 1 0 -1.377728 7.428448 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647497 4.234263 4.799949 0.000000 5 N 5.482494 3.870514 5.596291 2.848126 0.000000 6 N 5.978574 5.174357 6.187631 3.085018 1.352515 7 N 7.666067 5.318583 5.658476 4.507769 2.188592 8 N 2.551342 5.245512 7.415061 2.763651 4.375894 9 N 9.341927 12.661176 13.161488 9.004168 10.140146 10 C 7.255816 5.836437 6.173226 4.069589 2.084640 11 C 6.630193 4.012947 5.261040 3.821464 1.343503 12 C 4.118005 2.996351 5.826103 2.421318 1.449264 13 C 4.045238 2.869612 4.882174 1.407336 2.499382 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697678 3.803868 5.594812 2.960657 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278413 17 C 1.718345 6.333292 9.531198 4.985961 5.954262 18 C 2.539999 6.338479 8.788808 4.082573 5.355818 19 C 8.187284 11.551220 12.265537 7.975716 9.148939 20 C 3.984752 7.620253 9.489287 4.755736 6.054836 21 C 4.699586 8.700379 10.838911 6.071731 7.039244 22 C 6.072199 9.922828 11.636526 6.956075 7.941068 23 C 6.758094 10.190829 11.222222 6.759770 7.983375 24 C 6.291534 9.291925 9.925558 5.608997 7.130546 25 C 4.977336 7.977237 8.987657 4.475273 6.117069 26 C 5.273787 2.369921 3.620821 2.360742 3.012515 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668439 29 C 7.836238 3.613973 2.350146 4.948673 5.138924 30 C 6.924435 2.343768 3.605938 4.797342 4.699966 31 C 5.611071 1.356890 4.059933 3.683567 3.671833 32 H 8.044496 6.910628 6.815122 4.792805 3.126712 33 H 6.809592 3.411761 5.075151 4.314664 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241535 35 H 2.847753 2.278195 6.220958 3.355115 4.117049 36 H 2.453566 7.246577 10.609806 6.048819 6.882568 37 H 4.423287 8.706635 11.363186 6.571845 7.290576 38 H 6.768761 10.780694 12.682201 7.975332 8.786065 39 H 7.115191 9.734072 9.768000 5.796431 7.455987 40 H 4.919351 7.364962 7.983191 3.631362 5.625884 41 H 6.569714 4.507202 2.584488 2.261353 3.778455 42 H 8.867831 4.502923 2.591051 5.991666 6.106257 43 H 7.360808 2.554630 4.506214 5.763784 5.426066 44 H 4.183459 2.295843 6.145162 3.359359 2.073676 45 H 3.538783 3.824924 6.766911 2.721648 2.044322 46 H 4.193424 4.642270 5.468446 2.623606 5.181683 47 H 3.433368 4.387889 6.569907 3.940015 5.961191 48 H 4.592870 3.471645 4.882131 3.367354 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447079 6.433794 0.000000 9 N 9.150375 11.239252 7.628150 0.000000 10 C 1.317543 1.358377 5.740605 9.923193 0.000000 11 C 2.200591 1.319582 5.666469 11.312951 2.087823 12 C 2.440103 3.603158 3.364690 10.017022 3.477429 13 C 3.301019 4.419563 2.966894 9.999316 4.297001 14 C 4.615761 5.900854 2.476366 10.045212 5.734274 15 C 5.743691 6.938878 3.180562 10.374858 6.789092 16 C 4.730737 6.443273 1.300711 8.885527 6.000422 17 C 6.070667 8.069021 2.302828 7.749366 7.382752 18 C 5.265957 7.383816 1.381671 6.857002 6.569290 19 C 8.226205 10.372658 6.488060 1.157424 9.084280 20 C 5.639500 7.873009 2.467409 5.383526 6.861191 21 C 6.543133 8.787681 3.729530 4.825835 7.719394 22 C 7.257117 9.502128 4.874448 3.505135 8.325960 23 C 7.175899 9.386609 5.086506 2.591364 8.154033 24 C 6.359867 8.533621 4.254309 3.505570 7.342419 25 C 5.539201 7.738165 2.876188 4.826946 6.655130 26 C 4.021778 4.375268 4.426476 11.336561 4.656867 27 C 4.393885 4.490336 5.187814 11.513532 4.782451 28 C 5.474266 5.062751 6.533740 12.828753 5.625642 29 C 6.164348 5.512890 7.204710 13.912305 6.295203 30 C 5.905884 5.415572 6.681764 13.775877 6.200016 31 C 4.901776 4.864563 5.356422 12.552755 5.428481 32 H 2.098323 2.151024 6.363349 9.627911 1.081073 33 H 3.229524 2.146008 6.160083 12.258472 3.146860 34 H 3.252152 5.042311 1.918616 8.150430 4.395688 35 H 5.092262 6.131155 3.316610 10.936798 6.147738 36 H 6.945707 8.963552 3.345303 7.701512 8.242238 37 H 6.913906 9.108366 4.065494 5.629633 8.113052 38 H 8.084700 10.307663 5.830563 3.487448 9.120577 39 H 6.615175 8.680867 4.894463 3.488268 7.479108 40 H 5.133576 7.230886 2.532494 5.639868 6.228438 41 H 4.189736 4.565204 4.939101 10.715171 4.592494 42 H 7.109616 6.236671 8.277317 14.914511 7.118015 43 H 6.699405 6.080216 7.437635 14.682651 6.964931 44 H 3.266328 3.954839 4.073386 10.943970 4.121131 45 H 2.528046 4.182862 2.756409 9.188536 3.751835 46 H 5.641800 6.970881 3.005476 9.657317 6.672820 47 H 6.642233 7.926498 3.474436 10.554626 7.748806 48 H 6.090214 6.952538 4.187043 11.338838 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391524 1.551704 0.000000 14 C 4.799102 2.544342 1.563211 0.000000 15 C 5.898174 3.918799 2.562606 1.535154 0.000000 16 C 5.462903 2.976886 2.526361 1.506947 2.481668 17 C 7.239454 4.809267 4.825164 3.916770 4.664939 18 C 6.687093 4.391046 4.274781 3.672810 4.350935 19 C 10.359585 8.947385 8.921855 8.919596 9.277991 20 C 7.392668 5.362206 5.284583 4.937097 5.489382 21 C 8.369191 6.395313 6.521585 6.142873 6.775349 22 C 9.241763 7.469138 7.585664 7.340091 7.892956 23 C 9.243481 7.657817 7.619681 7.538486 7.942976 24 C 8.369226 6.821633 6.595840 6.599881 6.886280 25 C 7.401486 5.630778 5.344818 5.240322 5.575391 26 C 3.313436 2.515640 1.525462 2.537343 2.997911 27 C 3.740140 3.584094 2.536407 3.621033 3.662580 28 C 4.397405 4.719193 3.806082 4.763614 4.651700 29 C 4.696394 5.076714 4.348454 5.118537 5.091575 30 C 4.358239 4.386371 3.844265 4.417068 4.633867 31 C 3.668091 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221889 6.638356 7.639454 33 H 1.080373 2.860419 3.598946 4.874863 5.922978 34 H 4.404479 2.664631 1.930538 2.481072 3.076175 35 H 4.909190 2.737901 2.163812 1.091708 2.153264 36 H 8.162267 5.770405 5.884703 4.952553 5.661448 37 H 8.609404 6.547537 6.810285 6.305179 7.047565 38 H 10.073396 8.327009 8.544622 8.268861 8.869996 39 H 8.619525 7.278203 6.937807 7.076265 7.229374 40 H 6.861722 5.149973 4.633848 4.619385 4.804971 41 H 4.036918 3.830740 2.733548 3.865125 3.816585 42 H 5.526405 6.123678 5.431264 6.168389 6.054339 43 H 4.998182 5.062708 4.689753 5.088635 5.344595 44 H 2.719625 1.089644 2.184942 2.812682 4.224804 45 H 3.297441 1.089273 2.176718 2.737935 4.183663 46 H 6.080937 4.222873 2.784298 2.169418 1.091289 47 H 6.848299 4.710608 3.511980 2.171149 1.091836 48 H 5.884189 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933606 3.763207 2.452062 2.418972 25 C 4.161136 3.753894 2.487174 3.717286 1.398358 26 C 3.869687 6.254418 5.761672 10.287692 6.766974 27 C 4.877200 7.243030 6.561265 10.529269 7.377179 28 C 6.126729 8.530425 7.909934 11.864810 8.754481 29 C 6.576019 8.989370 8.553695 12.909117 9.548790 30 C 5.870218 8.219301 7.962838 12.722176 9.092856 31 C 4.531561 6.861878 6.611886 11.478694 7.764397 32 H 6.787054 7.986853 7.085099 8.883292 7.166573 33 H 5.739704 7.646827 7.230620 11.274913 8.085943 34 H 2.439525 4.188741 3.174145 7.094007 3.779777 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631904 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289964 9.773819 6.919523 42 H 7.639157 10.054629 9.629206 13.927028 10.618567 43 H 6.511062 8.775819 8.659594 13.610904 9.864585 44 H 3.387155 5.160306 5.010075 9.858289 6.122566 45 H 2.569926 3.956477 3.547390 8.105396 4.479173 46 H 2.769311 4.791219 4.198038 8.597400 5.102097 47 H 2.685094 4.464694 4.392278 9.448343 5.588344 48 H 3.436944 5.698715 5.407162 10.257746 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031438 9.070345 9.025230 7.924661 6.718124 27 C 8.701714 9.608509 9.365065 8.151034 7.068831 28 C 10.081814 10.989896 10.723912 9.488906 8.429786 29 C 10.838657 11.845693 11.705926 10.526285 9.386630 30 C 10.316407 11.422370 11.444669 10.359972 9.132607 31 C 8.962945 10.091703 10.173523 9.140111 7.882082 32 H 7.934926 8.373584 8.096639 7.338584 6.842725 33 H 9.088279 10.046637 10.107739 9.217977 8.169382 34 H 5.104234 5.995063 5.838667 4.726285 3.538437 35 H 6.797005 8.065398 8.393764 7.543028 6.170858 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055514 8.680463 7.413520 6.432219 42 H 11.915355 12.911644 12.743479 11.543400 10.425208 43 H 11.040855 12.198900 12.304753 11.266714 10.006855 44 H 7.076337 8.228529 8.539518 7.771701 6.543270 45 H 5.409779 6.502838 6.797647 6.086093 4.904926 46 H 6.455216 7.444986 7.325343 6.172360 4.940653 47 H 6.782789 7.941768 8.097607 7.136077 5.821954 48 H 7.837323 8.942433 8.944946 7.838049 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625049 5.611879 6.428123 7.187728 7.198962 33 H 3.166904 3.691622 4.096294 4.084730 3.606302 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989290 5.046447 4.094395 36 H 7.308988 8.318700 9.600878 10.029833 9.215958 37 H 8.331240 9.142015 10.507906 11.150849 10.504435 38 H 10.045609 10.629535 12.012680 12.838452 12.368643 39 H 8.148568 8.190962 9.476261 10.606190 10.581273 40 H 5.904619 6.138667 7.477540 8.484050 8.322464 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921044 4.976233 4.040820 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319631 3.649015 4.727633 5.433289 5.217088 47 H 4.007775 4.724213 5.633693 5.956781 5.404701 48 H 2.671910 3.194784 3.927236 4.236247 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465146 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026289 4.983576 0.000000 35 H 2.828093 7.126639 4.779184 3.483164 0.000000 36 H 7.861190 8.797980 8.573795 5.229431 5.211594 37 H 9.129033 8.395994 9.261291 5.631977 6.806412 38 H 11.022537 9.126300 10.880900 7.017248 8.931433 39 H 9.437255 7.385059 9.495073 5.012511 8.081798 40 H 7.130536 6.482033 7.592292 2.756323 5.633061 41 H 3.363428 5.278296 4.255453 3.182953 4.521413 42 H 3.383810 7.965842 4.849067 6.933383 6.052598 43 H 2.132515 7.984637 4.102604 6.554029 4.562906 44 H 2.800511 5.158916 2.676927 3.644982 2.560708 45 H 4.099163 4.603031 3.783534 2.559559 3.028963 46 H 4.242059 7.415981 6.260381 2.653073 3.060131 47 H 4.428568 8.596706 6.840285 3.880965 2.513986 48 H 3.069162 7.887760 5.750844 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814535 10.098905 7.350827 5.456096 42 H 11.091095 12.233099 13.909597 11.582282 9.502362 43 H 9.723637 11.145085 13.113310 11.540829 9.239069 44 H 6.055952 7.086868 9.032273 8.286651 6.107834 45 H 4.864930 5.513060 7.318592 6.655969 4.598961 46 H 5.798751 6.885351 8.468921 6.399654 4.061932 47 H 5.351642 6.963118 8.869838 7.555783 5.164728 48 H 6.691874 8.110829 9.929623 8.105690 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975359 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490866 6.386957 6.050415 4.763256 4.411890 47 H 4.893542 6.869835 5.982838 4.908564 4.829300 48 H 3.558072 5.131264 4.544443 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448497664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000017 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1618 1399. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000091 0.000000724 0.000000291 2 9 0.000000300 0.000001162 0.000000669 3 9 -0.000000425 0.000000379 -0.000000088 4 8 -0.000000185 0.000000004 -0.000000167 5 7 0.000000742 -0.000000196 0.000000377 6 7 0.000000690 -0.000000529 0.000000270 7 7 0.000001095 -0.000000530 0.000000406 8 7 -0.000000204 0.000000109 -0.000000149 9 7 -0.000000501 -0.000002134 -0.000001190 10 6 0.000000979 -0.000000858 0.000000224 11 6 0.000000888 -0.000000169 0.000000524 12 6 0.000000606 0.000000253 0.000000373 13 6 0.000000015 0.000000311 0.000000183 14 6 -0.000000168 0.000000592 0.000000111 15 6 -0.000000644 0.000000824 -0.000000085 16 6 -0.000000012 0.000000581 0.000000218 17 6 -0.000000048 0.000000268 0.000000105 18 6 -0.000000175 -0.000000066 -0.000000131 19 6 -0.000000349 -0.000001827 -0.000000953 20 6 -0.000000235 -0.000000530 -0.000000360 21 6 -0.000000042 -0.000000636 -0.000000331 22 6 -0.000000187 -0.000001125 -0.000000562 23 6 -0.000000361 -0.000001352 -0.000000772 24 6 -0.000000482 -0.000001143 -0.000000804 25 6 -0.000000502 -0.000000804 -0.000000560 26 6 0.000000091 0.000000543 0.000000242 27 6 -0.000000231 0.000000376 0.000000068 28 6 -0.000000235 0.000000579 0.000000087 29 6 -0.000000030 0.000000950 0.000000373 30 6 0.000000109 0.000001166 0.000000529 31 6 0.000000219 0.000000922 0.000000483 32 1 0.000001055 -0.000001195 0.000000160 33 1 0.000000984 0.000000204 0.000000676 34 1 -0.000000193 -0.000000150 -0.000000119 35 1 -0.000000025 0.000000953 0.000000404 36 1 -0.000000050 0.000000241 0.000000100 37 1 0.000000045 -0.000000508 -0.000000145 38 1 -0.000000044 -0.000001262 -0.000000527 39 1 -0.000000646 -0.000001374 -0.000000969 40 1 -0.000000525 -0.000000606 -0.000000616 41 1 -0.000000325 0.000000071 -0.000000163 42 1 -0.000000086 0.000001105 0.000000393 43 1 0.000000260 0.000001462 0.000000745 44 1 0.000000681 0.000000473 0.000000615 45 1 0.000000550 0.000000041 0.000000343 46 1 -0.000000820 0.000000586 -0.000000259 47 1 -0.000000806 0.000001080 -0.000000040 48 1 -0.000000682 0.000001034 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 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 0.000000202 RMS 0.000000044 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= -4.59D-11 DEPred=-2.25D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00263 0.00305 0.00432 0.00584 Eigenvalues --- 0.00853 0.00999 0.01261 0.01557 0.01654 Eigenvalues --- 0.01835 0.01950 0.02089 0.02123 0.02126 Eigenvalues --- 0.02176 0.02189 0.02218 0.02225 0.02233 Eigenvalues --- 0.02238 0.02239 0.02260 0.02264 0.02284 Eigenvalues --- 0.02291 0.02302 0.02325 0.02336 0.02464 Eigenvalues --- 0.02521 0.02645 0.02825 0.03361 0.04373 Eigenvalues --- 0.04746 0.04964 0.05166 0.05434 0.05517 Eigenvalues --- 0.05607 0.06003 0.06749 0.07080 0.07254 Eigenvalues --- 0.07456 0.08398 0.08583 0.09560 0.12721 Eigenvalues --- 0.14767 0.15636 0.15790 0.15971 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16022 0.16096 0.16218 0.17232 0.17409 Eigenvalues --- 0.18719 0.19407 0.21248 0.22021 0.22047 Eigenvalues --- 0.22568 0.23039 0.23236 0.23433 0.23684 Eigenvalues --- 0.24149 0.24522 0.24843 0.24852 0.24993 Eigenvalues --- 0.25015 0.25413 0.25805 0.26282 0.26490 Eigenvalues --- 0.28434 0.29228 0.29600 0.30246 0.31062 Eigenvalues --- 0.32959 0.33221 0.34023 0.34520 0.34650 Eigenvalues --- 0.34707 0.34936 0.34976 0.35239 0.35478 Eigenvalues --- 0.35535 0.35570 0.35596 0.35608 0.35691 Eigenvalues --- 0.35930 0.36011 0.36103 0.36311 0.37286 Eigenvalues --- 0.39208 0.40556 0.40795 0.42637 0.42772 Eigenvalues --- 0.43461 0.44875 0.45885 0.46111 0.46956 Eigenvalues --- 0.47062 0.47175 0.47393 0.47854 0.48184 Eigenvalues --- 0.48580 0.49320 0.49828 0.51638 0.52162 Eigenvalues --- 0.52691 0.53579 0.54157 0.55790 0.60049 Eigenvalues --- 0.65766 0.67081 1.30940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.24861549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32329274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 -0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.291838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926454 6.673987 2 9 0 -1.988322 10.819615 2.821630 3 9 0 2.368692 9.374721 -0.053923 4 8 0 1.084360 8.418116 4.470997 5 7 0 1.125696 11.198090 5.088915 6 7 0 2.144351 10.918950 5.933734 7 7 0 2.700497 12.625122 4.565928 8 7 0 -0.492536 7.381480 6.490041 9 7 0 3.769641 4.254581 11.989589 10 6 0 3.060436 11.797959 5.581523 11 6 0 1.478408 12.214607 4.284372 12 6 0 -0.101723 10.427986 5.116295 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351359 8.339597 4.374189 15 6 0 -1.369565 7.118394 3.444120 16 6 0 -1.478635 7.879731 5.803600 17 6 0 -2.193957 7.228454 8.034308 18 6 0 -0.874665 7.012503 7.765520 19 6 0 2.985513 4.722274 11.278226 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114474 6.371069 10.060131 22 6 0 0.818272 5.809759 10.914036 23 6 0 2.013885 5.301516 10.396978 24 6 0 2.264309 5.361388 9.023452 25 6 0 1.322292 5.921876 8.177763 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179538 9.294249 1.966892 28 6 0 1.284296 9.733447 0.659015 29 6 0 0.321848 10.524087 0.058195 30 6 0 -0.789951 10.885365 0.808466 31 6 0 -0.892051 10.445696 2.114860 32 1 0 4.019552 11.849468 6.077668 33 1 0 0.822120 12.620302 3.528131 34 1 0 0.911357 7.972166 5.323313 35 1 0 -2.207659 8.975386 4.141060 36 1 0 -2.744234 7.002606 8.934905 37 1 0 -1.027517 6.781840 10.475325 38 1 0 0.628966 5.770616 11.980290 39 1 0 3.191479 4.967086 8.624165 40 1 0 1.510933 5.962878 7.112287 41 1 0 1.954259 8.676508 2.399711 42 1 0 0.442373 10.846404 -0.968794 43 1 0 -1.578163 11.502474 0.394367 44 1 0 -0.929904 11.080879 4.842121 45 1 0 -0.239440 10.104762 6.147351 46 1 0 -0.487765 6.499156 3.616988 47 1 0 -2.260839 6.514985 3.627516 48 1 0 -1.377748 7.428461 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918424 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647501 4.234263 4.799948 0.000000 5 N 5.482517 3.870521 5.596293 2.848120 0.000000 6 N 5.978588 5.174365 6.187650 3.085020 1.352515 7 N 7.666092 5.318596 5.658465 4.507750 2.188592 8 N 2.551342 5.245511 7.415059 2.763648 4.375882 9 N 9.341927 12.661172 13.161484 9.004165 10.140122 10 C 7.255833 5.836447 6.173235 4.069580 2.084640 11 C 6.630222 4.012959 5.261023 3.821445 1.343503 12 C 4.118030 2.996351 5.826103 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697662 3.803865 5.594809 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278413 17 C 1.718345 6.333304 9.531197 4.985965 5.954280 18 C 2.539999 6.338484 8.788807 4.082574 5.355819 19 C 8.187284 11.551217 12.265534 7.975713 9.148917 20 C 3.984752 7.620256 9.489285 4.755736 6.054829 21 C 4.699585 8.700389 10.838918 6.071740 7.039258 22 C 6.072198 9.922835 11.636532 6.956082 7.941074 23 C 6.758094 10.190828 11.222219 6.759768 7.983357 24 C 6.291535 9.291916 9.925546 5.608985 7.130506 25 C 4.977337 7.977229 8.987645 4.475259 6.117031 26 C 5.273794 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613973 2.350146 4.948672 5.138929 30 C 6.924444 2.343768 3.605938 4.797342 4.699973 31 C 5.611082 1.356890 4.059932 3.683567 3.671839 32 H 8.044509 6.910639 6.815139 4.792798 3.126712 33 H 6.809628 3.411774 5.075115 4.314642 2.133282 34 H 4.117650 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278198 6.220960 3.355115 4.117049 36 H 2.453565 7.246592 10.609806 6.048824 6.882593 37 H 4.423286 8.706653 11.363201 6.571862 7.290611 38 H 6.768760 10.780707 12.682212 7.975344 8.786084 39 H 7.115192 9.734056 9.767980 5.796409 7.455928 40 H 4.919353 7.364946 7.983169 3.631332 5.625824 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867836 4.502923 2.591051 5.991666 6.106263 43 H 7.360818 2.554630 4.506214 5.763784 5.426074 44 H 4.183495 2.295842 6.145158 3.359359 2.073677 45 H 3.538808 3.824921 6.766913 2.721650 2.044321 46 H 4.193409 4.642266 5.468438 2.623608 5.181680 47 H 3.433342 4.387888 6.569905 3.940016 5.961190 48 H 4.592855 3.471638 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433775 0.000000 9 N 9.150342 11.239207 7.628150 0.000000 10 C 1.317543 1.358377 5.740584 9.923147 0.000000 11 C 2.200591 1.319583 5.666455 11.312919 2.087823 12 C 2.440102 3.603158 3.364686 10.017013 3.477428 13 C 3.301023 4.419556 2.966891 9.999313 4.296999 14 C 4.615759 5.900850 2.476367 10.045214 5.734270 15 C 5.743693 6.938870 3.180570 10.374869 6.789089 16 C 4.730731 6.443269 1.300710 8.885526 6.000416 17 C 6.070675 8.069039 2.302828 7.749366 7.382763 18 C 5.265950 7.383811 1.381671 6.857002 6.569281 19 C 8.226174 10.372617 6.488059 1.157424 9.084237 20 C 5.639484 7.872993 2.467409 5.383526 6.861171 21 C 6.543139 8.787691 3.729532 4.825835 7.719399 22 C 7.257115 9.502127 4.874449 3.505135 8.325955 23 C 7.175871 9.386575 5.086506 2.591364 8.153996 24 C 6.359814 8.533558 4.254307 3.505570 7.342352 25 C 5.539151 7.738108 2.876186 4.826946 6.655071 26 C 4.021789 4.375265 4.426475 11.336557 4.656872 27 C 4.393900 4.490325 5.187812 11.513529 4.782457 28 C 5.474283 5.062745 6.533739 12.828750 5.625653 29 C 6.164365 5.512892 7.204709 13.912302 6.295217 30 C 5.905898 5.415580 6.681763 13.775873 6.200030 31 C 4.901786 4.864569 5.356421 12.552751 5.428491 32 H 2.098323 2.151024 6.363325 9.627854 1.081073 33 H 3.229524 2.146008 6.160073 12.258444 3.146860 34 H 3.252142 5.042287 1.918613 8.150427 4.395669 35 H 5.092260 6.131157 3.316609 10.936797 6.147737 36 H 6.945721 8.963579 3.345303 7.701513 8.242255 37 H 6.913933 9.108404 4.065496 5.629633 8.113083 38 H 8.084712 10.307680 5.830565 3.487448 9.120588 39 H 6.615102 8.680776 4.894460 3.488268 7.479015 40 H 5.133503 7.230803 2.532491 5.639868 6.228352 41 H 4.189750 4.565186 4.939099 10.715167 4.592495 42 H 7.109633 6.236674 8.277317 14.914508 7.118030 43 H 6.699418 6.080229 7.437635 14.682647 6.964947 44 H 3.266326 3.954843 4.073387 10.943964 4.121132 45 H 2.528042 4.182863 2.756404 9.188531 3.751834 46 H 5.641802 6.970866 3.005487 9.657333 6.672814 47 H 6.642233 7.926491 3.474444 10.554638 7.748802 48 H 6.090221 6.952532 4.187050 11.338851 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481668 17 C 7.239476 4.809288 4.825172 3.916770 4.664929 18 C 6.687094 4.391054 4.274784 3.672811 4.350935 19 C 10.359556 8.947378 8.921852 8.919597 9.278002 20 C 7.392659 5.362208 5.284584 4.937098 5.489387 21 C 8.369206 6.395331 6.521595 6.142876 6.775349 22 C 9.241769 7.469150 7.585672 7.340094 7.892959 23 C 9.243457 7.657813 7.619679 7.538487 7.942985 24 C 8.369177 6.821612 6.595828 6.599881 6.886295 25 C 7.401441 5.630758 5.344806 5.240321 5.575404 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740124 3.584094 2.536407 3.621033 3.662578 28 C 4.397392 4.719193 3.806082 4.763613 4.651697 29 C 4.696388 5.076714 4.348454 5.118537 5.091572 30 C 4.358241 4.386371 3.844265 4.417069 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638352 7.639451 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404458 2.664628 1.930538 2.481074 3.076183 35 H 4.909193 2.737900 2.163811 1.091708 2.153264 36 H 8.162298 5.770431 5.884713 4.952553 5.661435 37 H 8.609443 6.547570 6.810303 6.305183 7.047560 38 H 10.073416 8.327030 8.544634 8.268865 8.869996 39 H 8.619453 7.278170 6.937788 7.076263 7.229393 40 H 6.861652 5.149935 4.633824 4.619382 4.804991 41 H 4.036896 3.830740 2.733548 3.865124 3.816584 42 H 5.526400 6.123677 5.431264 6.168389 6.054336 43 H 4.998190 5.062707 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184943 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761674 10.287689 6.766974 27 C 4.877199 7.243033 6.561265 10.529266 7.377178 28 C 6.126729 8.530427 7.909935 11.864807 8.754480 29 C 6.576020 8.989375 8.553696 12.909114 9.548790 30 C 5.870220 8.219309 7.962841 12.722173 9.092858 31 C 4.531563 6.861886 6.611890 11.478691 7.764398 32 H 6.787045 7.986859 7.085085 8.883239 7.166546 33 H 5.739708 7.646855 7.230626 11.274888 8.085939 34 H 2.439525 4.188744 3.174146 7.094005 3.779777 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631903 2.673274 3.401518 40 H 3.784773 4.022191 2.686914 4.590047 2.148122 41 H 4.899599 7.145155 6.289963 9.773816 6.919522 42 H 7.639158 10.054633 9.629207 13.927025 10.618567 43 H 6.511065 8.775828 8.659598 13.610901 9.864587 44 H 3.387166 5.160336 5.010089 9.858285 6.122574 45 H 2.569929 3.956501 3.547400 8.105392 4.479177 46 H 2.769311 4.791210 4.198040 8.597415 5.102105 47 H 2.685092 4.464676 4.392275 9.448354 5.588346 48 H 3.436944 5.698706 5.407163 10.257758 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070352 9.025228 7.924649 6.718113 27 C 8.701722 9.608515 9.365063 8.151022 7.068819 28 C 10.081822 10.989903 10.723909 9.488895 8.429774 29 C 10.838665 11.845700 11.705924 10.526274 9.386619 30 C 10.316417 11.422377 11.444668 10.359962 9.132598 31 C 8.962955 10.091711 10.173521 9.140101 7.882073 32 H 7.934925 8.373573 8.096592 7.338508 6.842657 33 H 9.088298 10.046647 10.107719 9.217933 8.169344 34 H 5.104242 5.995068 5.838665 4.726273 3.538423 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055520 8.680461 7.413507 6.432206 42 H 11.915364 12.911651 12.743477 11.543389 10.425198 43 H 11.040865 12.198907 12.304751 11.266704 10.006846 44 H 7.076359 8.228546 8.539517 7.771685 6.543256 45 H 5.409800 6.502853 6.797644 6.086075 4.904907 46 H 6.455219 7.444992 7.325357 6.172380 4.940671 47 H 6.782782 7.941766 8.097616 7.136096 5.821972 48 H 7.837325 8.942438 8.944956 7.838064 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611889 6.428139 7.187747 7.198979 33 H 3.166886 3.691591 4.096263 4.084708 3.606294 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308995 8.318703 9.600880 10.029839 9.215967 37 H 8.331257 9.142030 10.507921 11.150865 10.504452 38 H 10.045621 10.629547 12.012691 12.838464 12.368655 39 H 8.148549 8.190942 9.476242 10.606172 10.581255 40 H 5.904597 6.138644 7.477518 8.484030 8.322446 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649008 4.727625 5.433282 5.217082 47 H 4.007774 4.724212 5.633691 5.956780 5.404700 48 H 2.671909 3.194785 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026271 4.983555 0.000000 35 H 2.828096 7.126637 4.779190 3.483164 0.000000 36 H 7.861201 8.797993 8.573832 5.229435 5.211595 37 H 9.129051 8.396020 9.261334 5.631992 6.806415 38 H 11.022549 9.126306 10.880924 7.017257 8.931434 39 H 9.437237 7.384953 9.495006 5.012492 8.081793 40 H 7.130517 6.481940 7.592229 2.756294 5.633056 41 H 3.363428 5.278303 4.255419 3.182954 4.521414 42 H 3.383810 7.965863 4.849046 6.933384 6.052602 43 H 2.132516 7.984656 4.102605 6.554029 4.562910 44 H 2.800508 5.158916 2.676935 3.644981 2.560711 45 H 4.099161 4.603028 3.783539 2.559558 3.028957 46 H 4.242054 7.415975 6.260362 2.653083 3.060131 47 H 4.428567 8.596701 6.840279 3.880971 2.513987 48 H 3.069158 7.887763 5.750830 3.754149 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814550 10.098916 7.350806 5.456070 42 H 11.091100 12.233115 13.909609 11.582263 9.502343 43 H 9.723648 11.145102 13.113322 11.540812 9.239052 44 H 6.055987 7.086906 9.032298 8.286622 6.107804 45 H 4.864959 5.513097 7.318615 6.655939 4.598925 46 H 5.798738 6.885349 8.468925 6.399679 4.061959 47 H 5.351619 6.963101 8.869831 7.555810 5.164758 48 H 6.691862 8.110826 9.929625 8.105709 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490860 6.386949 6.050408 4.763258 4.411893 47 H 4.893540 6.869834 5.982838 4.908568 4.829299 48 H 3.558075 5.131261 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450750402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3053. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 1516. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3053. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3496 3347. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000191 0.000000765 0.000000280 2 9 0.000000380 0.000001102 0.000000667 3 9 -0.000000447 0.000000406 -0.000000061 4 8 -0.000000135 -0.000000068 -0.000000109 5 7 0.000000646 -0.000000074 0.000000197 6 7 0.000001148 -0.000000858 0.000000331 7 7 0.000000714 -0.000000639 0.000000443 8 7 -0.000000068 -0.000000106 -0.000000106 9 7 -0.000000418 -0.000002200 -0.000001115 10 6 0.000000900 -0.000000736 0.000000305 11 6 0.000001270 0.000000253 0.000000417 12 6 0.000000261 0.000000027 0.000000416 13 6 0.000000200 0.000000336 0.000000256 14 6 -0.000000205 0.000000666 0.000000264 15 6 -0.000000652 0.000000863 -0.000000032 16 6 -0.000000625 0.000000571 -0.000000121 17 6 -0.000000077 0.000000371 0.000000030 18 6 -0.000000280 -0.000000097 0.000000074 19 6 -0.000000565 -0.000001702 -0.000001113 20 6 -0.000000215 -0.000000471 -0.000000335 21 6 -0.000000089 -0.000000682 -0.000000280 22 6 -0.000000051 -0.000001074 -0.000000540 23 6 -0.000000337 -0.000001385 -0.000000744 24 6 -0.000000540 -0.000001256 -0.000000750 25 6 -0.000000303 -0.000000823 -0.000000581 26 6 -0.000000032 0.000000570 0.000000242 27 6 -0.000000117 0.000000349 -0.000000026 28 6 -0.000000130 0.000000540 0.000000071 29 6 -0.000000106 0.000000974 0.000000353 30 6 0.000000168 0.000001139 0.000000542 31 6 0.000000041 0.000001033 0.000000478 32 1 0.000001015 -0.000001185 0.000000142 33 1 0.000000978 0.000000135 0.000000735 34 1 -0.000000170 -0.000000112 -0.000000214 35 1 -0.000000031 0.000000984 0.000000362 36 1 0.000000011 0.000000312 0.000000081 37 1 0.000000131 -0.000000444 -0.000000141 38 1 -0.000000007 -0.000001185 -0.000000520 39 1 -0.000000692 -0.000001444 -0.000000980 40 1 -0.000000580 -0.000000693 -0.000000597 41 1 -0.000000315 0.000000074 -0.000000145 42 1 -0.000000084 0.000001104 0.000000407 43 1 0.000000267 0.000001443 0.000000764 44 1 0.000000676 0.000000475 0.000000590 45 1 0.000000534 0.000000070 0.000000390 46 1 -0.000000796 0.000000549 -0.000000266 47 1 -0.000000789 0.000001084 -0.000000057 48 1 -0.000000679 0.000001037 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000112 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= 1.73D-11 DEPred=-1.29D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00247 0.00264 0.00332 0.00408 0.00435 Eigenvalues --- 0.00845 0.00989 0.01288 0.01543 0.01652 Eigenvalues --- 0.01834 0.01953 0.02083 0.02124 0.02126 Eigenvalues --- 0.02176 0.02189 0.02219 0.02226 0.02232 Eigenvalues --- 0.02235 0.02241 0.02263 0.02265 0.02279 Eigenvalues --- 0.02290 0.02300 0.02318 0.02337 0.02472 Eigenvalues --- 0.02521 0.02596 0.02835 0.03368 0.04345 Eigenvalues --- 0.04722 0.05036 0.05171 0.05494 0.05528 Eigenvalues --- 0.05611 0.06015 0.06758 0.07037 0.07115 Eigenvalues --- 0.07432 0.08561 0.08570 0.09569 0.12802 Eigenvalues --- 0.14949 0.15685 0.15822 0.15969 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16016 Eigenvalues --- 0.16034 0.16106 0.16229 0.17362 0.17410 Eigenvalues --- 0.18988 0.19474 0.20869 0.22007 0.22026 Eigenvalues --- 0.22413 0.23033 0.23396 0.23455 0.23693 Eigenvalues --- 0.24151 0.24499 0.24810 0.24904 0.24997 Eigenvalues --- 0.25022 0.25347 0.25801 0.26292 0.26750 Eigenvalues --- 0.28416 0.29323 0.29587 0.30316 0.31041 Eigenvalues --- 0.32969 0.33495 0.34015 0.34535 0.34660 Eigenvalues --- 0.34712 0.34935 0.35028 0.35370 0.35479 Eigenvalues --- 0.35541 0.35570 0.35600 0.35607 0.35692 Eigenvalues --- 0.35933 0.36071 0.36151 0.36320 0.37320 Eigenvalues --- 0.39346 0.40759 0.40860 0.42580 0.42781 Eigenvalues --- 0.43458 0.44873 0.45938 0.46110 0.46977 Eigenvalues --- 0.47125 0.47289 0.47483 0.47910 0.48203 Eigenvalues --- 0.48585 0.49341 0.50686 0.51787 0.52057 Eigenvalues --- 0.52707 0.53665 0.54469 0.55855 0.60088 Eigenvalues --- 0.65653 0.67061 1.31069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.08956975D-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: 0.27025 0.72975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A22 1.92450 0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 -0.00000 0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.208034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926475 6.673994 2 9 0 -1.988323 10.819607 2.821627 3 9 0 2.368702 9.374727 -0.053918 4 8 0 1.084364 8.418118 4.471000 5 7 0 1.125688 11.198097 5.088913 6 7 0 2.144350 10.918960 5.933725 7 7 0 2.700473 12.625148 4.565929 8 7 0 -0.492535 7.381472 6.490038 9 7 0 3.769633 4.254555 11.989583 10 6 0 3.060424 11.797981 5.581516 11 6 0 1.478387 12.214624 4.284376 12 6 0 -0.101725 10.427985 5.116296 13 6 0 -0.055003 9.191335 4.180186 14 6 0 -1.351354 8.339592 4.374188 15 6 0 -1.369554 7.118387 3.444122 16 6 0 -1.478632 7.879730 5.803599 17 6 0 -2.193951 7.228474 8.034315 18 6 0 -0.874663 7.012507 7.765522 19 6 0 2.985507 4.722253 11.278221 20 6 0 0.120906 6.429459 8.682177 21 6 0 -0.114463 6.371088 10.060134 22 6 0 0.818282 5.809773 10.914037 23 6 0 2.013880 5.301502 10.396975 24 6 0 2.264293 5.361352 9.023446 25 6 0 1.322279 5.921847 8.177759 26 6 0 0.070376 9.649147 2.730455 27 6 0 1.179544 9.294252 1.966894 28 6 0 1.284303 9.733449 0.659017 29 6 0 0.321853 10.524086 0.058196 30 6 0 -0.789948 10.885360 0.808465 31 6 0 -0.892049 10.445692 2.114858 32 1 0 4.019543 11.849495 6.077657 33 1 0 0.822091 12.620319 3.528141 34 1 0 0.911360 7.972164 5.323314 35 1 0 -2.207655 8.975378 4.141054 36 1 0 -2.744226 7.002638 8.934916 37 1 0 -1.027495 6.781881 10.475331 38 1 0 0.628985 5.770647 11.980294 39 1 0 3.191453 4.967029 8.624156 40 1 0 1.510911 5.962832 7.112280 41 1 0 1.954266 8.676513 2.399715 42 1 0 0.442379 10.846403 -0.968793 43 1 0 -1.578162 11.502466 0.394364 44 1 0 -0.929911 11.080872 4.842123 45 1 0 -0.239439 10.104760 6.147351 46 1 0 -0.487753 6.499151 3.616994 47 1 0 -2.260827 6.514975 3.627515 48 1 0 -1.377733 7.428451 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918412 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482500 3.870517 5.596291 2.848124 0.000000 6 N 5.978577 5.174361 6.187638 3.085020 1.352516 7 N 7.666073 5.318588 5.658471 4.507762 2.188592 8 N 2.551342 5.245512 7.415060 2.763650 4.375891 9 N 9.341927 12.661176 13.161485 9.004167 10.140142 10 C 7.255820 5.836441 6.173229 4.069586 2.084640 11 C 6.630201 4.012952 5.261034 3.821457 1.343503 12 C 4.118012 2.996351 5.826103 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697674 3.803867 5.594811 2.960657 5.057233 16 C 1.734486 4.218391 7.165718 2.938475 4.278413 17 C 1.718345 6.333296 9.531198 4.985962 5.954268 18 C 2.539999 6.338481 8.788808 4.082573 5.355819 19 C 8.187284 11.551220 12.265535 7.975715 9.148935 20 C 3.984752 7.620255 9.489286 4.755736 6.054836 21 C 4.699586 8.700383 10.838912 6.071733 7.039249 22 C 6.072198 9.922831 11.636527 6.956076 7.941072 23 C 6.758094 10.190829 11.222220 6.759769 7.983373 24 C 6.291534 9.291923 9.925554 5.608994 7.130537 25 C 4.977336 7.977236 8.987653 4.475270 6.117061 26 C 5.273789 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668439 29 C 7.836239 3.613972 2.350146 4.948673 5.138925 30 C 6.924437 2.343768 3.605938 4.797342 4.699968 31 C 5.611074 1.356890 4.059933 3.683567 3.671835 32 H 8.044499 6.910633 6.815128 4.792804 3.126712 33 H 6.809603 3.411766 5.075137 4.314656 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241532 35 H 2.847754 2.278196 6.220958 3.355115 4.117049 36 H 2.453566 7.246582 10.609806 6.048821 6.882576 37 H 4.423287 8.706641 11.363190 6.571850 7.290587 38 H 6.768761 10.780699 12.682203 7.975335 8.786072 39 H 7.115191 9.734068 9.767993 5.796425 7.455974 40 H 4.919351 7.364958 7.983185 3.631354 5.625870 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867833 4.502923 2.591051 5.991666 6.106259 43 H 7.360811 2.554630 4.506213 5.763784 5.426069 44 H 4.183469 2.295844 6.145161 3.359359 2.073676 45 H 3.538790 3.824924 6.766912 2.721648 2.044321 46 H 4.193421 4.642269 5.468443 2.623606 5.181682 47 H 3.433362 4.387889 6.569906 3.940015 5.961190 48 H 4.592866 3.471643 4.882131 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447074 6.433789 0.000000 9 N 9.150369 11.239242 7.628150 0.000000 10 C 1.317543 1.358377 5.740599 9.923184 0.000000 11 C 2.200591 1.319582 5.666466 11.312944 2.087823 12 C 2.440103 3.603158 3.364690 10.017022 3.477428 13 C 3.301021 4.419561 2.966893 9.999316 4.297000 14 C 4.615760 5.900853 2.476366 10.045212 5.734273 15 C 5.743692 6.938875 3.180564 10.374858 6.789091 16 C 4.730735 6.443271 1.300711 8.885526 6.000420 17 C 6.070669 8.069026 2.302828 7.749366 7.382755 18 C 5.265956 7.383815 1.381671 6.857002 6.569288 19 C 8.226199 10.372650 6.488059 1.157424 9.084271 20 C 5.639498 7.873006 2.467409 5.383526 6.861187 21 C 6.543136 8.787686 3.729531 4.825835 7.719397 22 C 7.257118 9.502130 4.874448 3.505135 8.325961 23 C 7.175894 9.386602 5.086506 2.591364 8.154025 24 C 6.359856 8.533606 4.254308 3.505570 7.342404 25 C 5.539190 7.738151 2.876188 4.826946 6.655117 26 C 4.021783 4.375267 4.426476 11.336560 4.656869 27 C 4.393890 4.490332 5.187813 11.513531 4.782453 28 C 5.474272 5.062748 6.533740 12.828751 5.625646 29 C 6.164354 5.512890 7.204710 13.912304 6.295208 30 C 5.905889 5.415574 6.681764 13.775876 6.200021 31 C 4.901780 4.864565 5.356422 12.552754 5.428485 32 H 2.098323 2.151024 6.363343 9.627899 1.081073 33 H 3.229524 2.146008 6.160080 12.258467 3.146860 34 H 3.252149 5.042303 1.918615 8.150429 4.395682 35 H 5.092262 6.131156 3.316610 10.936798 6.147738 36 H 6.945711 8.963561 3.345303 7.701513 8.242243 37 H 6.913914 9.108378 4.065494 5.629633 8.113061 38 H 8.084705 10.307670 5.830563 3.487448 9.120582 39 H 6.615159 8.680844 4.894462 3.488268 7.479086 40 H 5.133560 7.230865 2.532493 5.639868 6.228418 41 H 4.189741 4.565197 4.939101 10.715168 4.592494 42 H 7.109622 6.236672 8.277317 14.914509 7.118020 43 H 6.699410 6.080221 7.437635 14.682650 6.964937 44 H 3.266327 3.954840 4.073387 10.943971 4.121131 45 H 2.528044 4.182862 2.756409 9.188537 3.751835 46 H 5.641801 6.970875 3.005477 9.657317 6.672818 47 H 6.642233 7.926495 3.474437 10.554625 7.748805 48 H 6.090217 6.952536 4.187044 11.338839 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976888 2.526361 1.506948 2.481668 17 C 7.239461 4.809274 4.825167 3.916770 4.664936 18 C 6.687094 4.391049 4.274782 3.672810 4.350934 19 C 10.359580 8.947385 8.921855 8.919596 9.277991 20 C 7.392668 5.362208 5.284583 4.937097 5.489382 21 C 8.369197 6.395319 6.521589 6.142874 6.775348 22 C 9.241767 7.469143 7.585667 7.340092 7.892955 23 C 9.243477 7.657818 7.619681 7.538485 7.942976 24 C 8.369215 6.821629 6.595837 6.599880 6.886281 25 C 7.401476 5.630775 5.344815 5.240321 5.575392 26 C 3.313433 2.515640 1.525462 2.537343 2.997910 27 C 3.740134 3.584094 2.536407 3.621033 3.662579 28 C 4.397400 4.719193 3.806082 4.763614 4.651700 29 C 4.696391 5.076714 4.348454 5.118537 5.091575 30 C 4.358239 4.386371 3.844265 4.417068 4.633866 31 C 3.668091 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221889 6.638355 7.639453 33 H 1.080373 2.860420 3.598942 4.874862 5.922974 34 H 4.404472 2.664630 1.930538 2.481072 3.076177 35 H 4.909192 2.737901 2.163812 1.091708 2.153264 36 H 8.162278 5.770413 5.884706 4.952553 5.661444 37 H 8.609417 6.547547 6.810290 6.305180 7.047563 38 H 10.073404 8.327016 8.544626 8.268862 8.869994 39 H 8.619508 7.278196 6.937803 7.076264 7.229376 40 H 6.861705 5.149965 4.633842 4.619384 4.804974 41 H 4.036909 3.830740 2.733548 3.865124 3.816585 42 H 5.526403 6.123678 5.431264 6.168389 6.054339 43 H 4.998185 5.062708 4.689753 5.088635 5.344594 44 H 2.719627 1.089644 2.184942 2.812684 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183663 46 H 6.080932 4.222873 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884186 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254420 5.761673 10.287691 6.766974 27 C 4.877200 7.243031 6.561265 10.529268 7.377179 28 C 6.126729 8.530426 7.909934 11.864808 8.754481 29 C 6.576019 8.989372 8.553695 12.909116 9.548790 30 C 5.870219 8.219304 7.962839 12.722175 9.092857 31 C 4.531561 6.861881 6.611887 11.478694 7.764398 32 H 6.787051 7.986855 7.085096 8.883280 7.166567 33 H 5.739705 7.646836 7.230623 11.274908 8.085944 34 H 2.439525 4.188742 3.174145 7.094006 3.779777 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289963 9.773817 6.919522 42 H 7.639158 10.054631 9.629206 13.927027 10.618567 43 H 6.511063 8.775822 8.659596 13.610904 9.864586 44 H 3.387158 5.160315 5.010080 9.858290 6.122571 45 H 2.569927 3.956484 3.547395 8.105398 4.479177 46 H 2.769311 4.791216 4.198037 8.597400 5.102097 47 H 2.685093 4.464688 4.392276 9.448342 5.588342 48 H 3.436944 5.698712 5.407161 10.257747 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070347 9.025229 7.924658 6.718122 27 C 8.701716 9.608510 9.365064 8.151030 7.068828 28 C 10.081816 10.989898 10.723910 9.488903 8.429782 29 C 10.838659 11.845695 11.705925 10.526281 9.386627 30 C 10.316410 11.422372 11.444669 10.359969 9.132605 31 C 8.962948 10.091706 10.173523 9.140108 7.882080 32 H 7.934927 8.373583 8.096628 7.338567 6.842709 33 H 9.088286 10.046642 10.107735 9.217967 8.169373 34 H 5.104236 5.995064 5.838666 4.726282 3.538434 35 H 6.797006 8.065399 8.393764 7.543027 6.170857 36 H 2.929270 4.246329 5.260328 5.271329 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055515 8.680462 7.413516 6.432215 42 H 11.915358 12.911646 12.743478 11.543396 10.425205 43 H 11.040859 12.198902 12.304753 11.266711 10.006853 44 H 7.076345 8.228536 8.539520 7.771699 6.543269 45 H 5.409787 6.502844 6.797649 6.086091 4.904924 46 H 6.455215 7.444985 7.325344 6.172362 4.940655 47 H 6.782785 7.941765 8.097606 7.136079 5.821955 48 H 7.837322 8.942433 8.944946 7.838050 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611883 6.428129 7.187735 7.198969 33 H 3.166897 3.691610 4.096282 4.084721 3.606299 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094396 36 H 7.308990 8.318701 9.600879 10.029835 9.215962 37 H 8.331245 9.142019 10.507910 11.150853 10.504440 38 H 10.045613 10.629538 12.012683 12.838455 12.368647 39 H 8.148562 8.190956 9.476255 10.606185 10.581268 40 H 5.904613 6.138661 7.477533 8.484044 8.322459 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921043 4.976232 4.040819 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319629 3.649013 4.727631 5.433287 5.217086 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671910 3.194785 3.927236 4.236247 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026284 4.983569 0.000000 35 H 2.828094 7.126638 4.779186 3.483164 0.000000 36 H 7.861194 8.797984 8.573807 5.229432 5.211595 37 H 9.129039 8.396001 9.261305 5.631981 6.806414 38 H 11.022541 9.126303 10.880909 7.017250 8.931434 39 H 9.437250 7.385034 9.495056 5.012506 8.081796 40 H 7.130531 6.482011 7.592276 2.756316 5.633059 41 H 3.363428 5.278299 4.255440 3.182953 4.521413 42 H 3.383810 7.965849 4.849059 6.933383 6.052599 43 H 2.132515 7.984644 4.102604 6.554029 4.562907 44 H 2.800511 5.158916 2.676930 3.644982 2.560710 45 H 4.099163 4.603029 3.783536 2.559559 3.028962 46 H 4.242057 7.415979 6.260373 2.653075 3.060131 47 H 4.428568 8.596705 6.840283 3.880966 2.513987 48 H 3.069161 7.887762 5.750839 3.754142 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814539 10.098907 7.350821 5.456088 42 H 11.091097 12.233104 13.909600 11.582276 9.502356 43 H 9.723641 11.145091 13.113314 11.540824 9.239064 44 H 6.055963 7.086881 9.032283 8.286645 6.107828 45 H 4.864940 5.513072 7.318601 6.655964 4.598954 46 H 5.798746 6.885349 8.468920 6.399657 4.061935 47 H 5.351634 6.963111 8.869833 7.555786 5.164732 48 H 6.691870 8.110827 9.929622 8.105692 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975358 4.514480 0.000000 45 H 4.571325 7.187101 6.069812 1.770076 0.000000 46 H 3.490864 6.386955 6.050413 4.763256 4.411891 47 H 4.893541 6.869835 5.982839 4.908566 4.829300 48 H 3.558073 5.131263 4.544442 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448684533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000072 0.000000727 0.000000276 2 9 0.000000342 0.000001153 0.000000679 3 9 -0.000000404 0.000000378 -0.000000096 4 8 -0.000000143 -0.000000029 -0.000000128 5 7 0.000000682 -0.000000247 0.000000449 6 7 0.000000684 -0.000000532 0.000000153 7 7 0.000001197 -0.000000526 0.000000480 8 7 -0.000000226 0.000000114 -0.000000125 9 7 -0.000000448 -0.000002154 -0.000001146 10 6 0.000000987 -0.000000798 0.000000220 11 6 0.000000930 -0.000000203 0.000000548 12 6 0.000000571 0.000000233 0.000000397 13 6 0.000000016 0.000000349 0.000000150 14 6 -0.000000188 0.000000701 0.000000165 15 6 -0.000000650 0.000000854 -0.000000033 16 6 -0.000000089 0.000000431 0.000000155 17 6 -0.000000102 0.000000261 0.000000066 18 6 -0.000000142 -0.000000031 -0.000000180 19 6 -0.000000486 -0.000001765 -0.000001052 20 6 -0.000000225 -0.000000514 -0.000000325 21 6 -0.000000087 -0.000000697 -0.000000303 22 6 -0.000000108 -0.000001136 -0.000000559 23 6 -0.000000323 -0.000001375 -0.000000744 24 6 -0.000000491 -0.000001178 -0.000000735 25 6 -0.000000414 -0.000000766 -0.000000589 26 6 0.000000024 0.000000557 0.000000231 27 6 -0.000000212 0.000000374 0.000000047 28 6 -0.000000229 0.000000572 0.000000113 29 6 -0.000000052 0.000000954 0.000000355 30 6 0.000000129 0.000001154 0.000000554 31 6 0.000000188 0.000000939 0.000000485 32 1 0.000001037 -0.000001182 0.000000145 33 1 0.000000938 0.000000215 0.000000625 34 1 -0.000000165 -0.000000166 -0.000000140 35 1 -0.000000028 0.000000966 0.000000384 36 1 -0.000000035 0.000000268 0.000000099 37 1 0.000000072 -0.000000506 -0.000000152 38 1 -0.000000042 -0.000001255 -0.000000527 39 1 -0.000000656 -0.000001364 -0.000000970 40 1 -0.000000545 -0.000000614 -0.000000596 41 1 -0.000000320 0.000000064 -0.000000167 42 1 -0.000000087 0.000001105 0.000000397 43 1 0.000000267 0.000001458 0.000000754 44 1 0.000000664 0.000000475 0.000000599 45 1 0.000000537 0.000000050 0.000000337 46 1 -0.000000811 0.000000567 -0.000000261 47 1 -0.000000803 0.000001077 -0.000000048 48 1 -0.000000684 0.000001042 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002154 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 0.000000219 RMS 0.000000043 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= 0.00D+00 DEPred=-4.21D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00245 0.00301 0.00433 0.00581 Eigenvalues --- 0.00854 0.01005 0.01260 0.01560 0.01653 Eigenvalues --- 0.01835 0.01949 0.02105 0.02126 0.02127 Eigenvalues --- 0.02176 0.02189 0.02218 0.02226 0.02232 Eigenvalues --- 0.02238 0.02239 0.02262 0.02265 0.02285 Eigenvalues --- 0.02292 0.02302 0.02325 0.02338 0.02465 Eigenvalues --- 0.02524 0.02613 0.02828 0.03356 0.04369 Eigenvalues --- 0.04738 0.04964 0.05172 0.05418 0.05517 Eigenvalues --- 0.05607 0.06010 0.06748 0.07110 0.07297 Eigenvalues --- 0.07394 0.08423 0.08590 0.09560 0.12715 Eigenvalues --- 0.14731 0.15614 0.15791 0.15970 0.15977 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16022 0.16097 0.16214 0.17242 0.17414 Eigenvalues --- 0.18712 0.19375 0.21271 0.22022 0.22039 Eigenvalues --- 0.22592 0.23042 0.23227 0.23418 0.23677 Eigenvalues --- 0.24145 0.24524 0.24848 0.24904 0.24993 Eigenvalues --- 0.25023 0.25443 0.25808 0.26296 0.26535 Eigenvalues --- 0.28437 0.29173 0.29622 0.30250 0.31066 Eigenvalues --- 0.32984 0.33453 0.34041 0.34517 0.34655 Eigenvalues --- 0.34706 0.34918 0.34966 0.35258 0.35479 Eigenvalues --- 0.35534 0.35569 0.35593 0.35606 0.35692 Eigenvalues --- 0.35930 0.36013 0.36109 0.36336 0.37381 Eigenvalues --- 0.39220 0.40563 0.40771 0.42612 0.42771 Eigenvalues --- 0.43462 0.44937 0.45813 0.46110 0.46987 Eigenvalues --- 0.47039 0.47135 0.47381 0.47819 0.48200 Eigenvalues --- 0.48583 0.49426 0.49944 0.51711 0.52136 Eigenvalues --- 0.52698 0.53683 0.54259 0.55791 0.60035 Eigenvalues --- 0.66066 0.67076 1.30943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.21761755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29533375D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 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 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.449403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926439 6.673982 2 9 0 -1.988321 10.819621 2.821634 3 9 0 2.368687 9.374719 -0.053925 4 8 0 1.084357 8.418112 4.470994 5 7 0 1.125700 11.198084 5.088917 6 7 0 2.144354 10.918940 5.933738 7 7 0 2.700510 12.625107 4.565929 8 7 0 -0.492537 7.381482 6.490041 9 7 0 3.769648 4.254602 11.989593 10 6 0 3.060443 11.797944 5.581525 11 6 0 1.478419 12.214597 4.284372 12 6 0 -0.101721 10.427984 5.116296 13 6 0 -0.055008 9.191336 4.180185 14 6 0 -1.351362 8.339599 4.374189 15 6 0 -1.369574 7.118398 3.444117 16 6 0 -1.478637 7.879729 5.803599 17 6 0 -2.193962 7.228440 8.034303 18 6 0 -0.874667 7.012500 7.765518 19 6 0 2.985518 4.722290 11.278229 20 6 0 0.120905 6.429462 8.682176 21 6 0 -0.114480 6.371062 10.060129 22 6 0 0.818269 5.809757 10.914035 23 6 0 2.013888 5.301527 10.396980 24 6 0 2.264317 5.361407 9.023455 25 6 0 1.322298 5.921890 8.177765 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179534 9.294248 1.966891 28 6 0 1.284292 9.733447 0.659014 29 6 0 0.321846 10.524091 0.058196 30 6 0 -0.789951 10.885371 0.808468 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019559 11.849449 6.077672 33 1 0 0.822133 12.620294 3.528129 34 1 0 0.911355 7.972163 5.323312 35 1 0 -2.207661 8.975390 4.141063 36 1 0 -2.744239 7.002587 8.934898 37 1 0 -1.027528 6.781822 10.475321 38 1 0 0.628958 5.770607 11.980288 39 1 0 3.191492 4.967116 8.624170 40 1 0 1.510944 5.962899 7.112290 41 1 0 1.954254 8.676503 2.399708 42 1 0 0.442371 10.846409 -0.968792 43 1 0 -1.578161 11.502482 0.394371 44 1 0 -0.929900 11.080880 4.842123 45 1 0 -0.239439 10.104759 6.147351 46 1 0 -0.487775 6.499157 3.616981 47 1 0 -2.260849 6.514990 3.627513 48 1 0 -1.377758 7.428467 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482528 3.870522 5.596293 2.848119 0.000000 6 N 5.978596 5.174366 6.187653 3.085021 1.352516 7 N 7.666104 5.318598 5.658460 4.507745 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375876 9 N 9.341927 12.661168 13.161483 9.004162 10.140106 10 C 7.255843 5.836449 6.173236 4.069577 2.084640 11 C 6.630234 4.012960 5.261018 3.821441 1.343503 12 C 4.118041 2.996351 5.826103 2.421317 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697654 3.803864 5.594808 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938474 4.278414 17 C 1.718345 6.333308 9.531197 4.985966 5.954286 18 C 2.539999 6.338485 8.788807 4.082574 5.355818 19 C 8.187285 11.551213 12.265533 7.975711 9.148902 20 C 3.984752 7.620255 9.489285 4.755735 6.054823 21 C 4.699585 8.700390 10.838919 6.071742 7.039257 22 C 6.072198 9.922835 11.636533 6.956083 7.941070 23 C 6.758094 10.190824 11.222218 6.759766 7.983344 24 C 6.291535 9.291911 9.925542 5.608979 7.130486 25 C 4.977337 7.977225 8.987641 4.475253 6.117014 26 C 5.273797 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613973 2.350146 4.948672 5.138930 30 C 6.924447 2.343768 3.605938 4.797342 4.699973 31 C 5.611086 1.356890 4.059933 3.683567 3.671840 32 H 8.044518 6.910641 6.815141 4.792796 3.126712 33 H 6.809641 3.411775 5.075106 4.314636 2.133282 34 H 4.117652 4.772267 5.745055 0.977366 3.241520 35 H 2.847755 2.278199 6.220961 3.355115 4.117049 36 H 2.453565 7.246597 10.609805 6.048826 6.882601 37 H 4.423285 8.706657 11.363204 6.571867 7.290618 38 H 6.768760 10.780707 12.682215 7.975348 8.786083 39 H 7.115192 9.734049 9.767974 5.796401 7.455902 40 H 4.919353 7.364940 7.983162 3.631321 5.625799 41 H 6.569714 4.507202 2.584487 2.261352 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360823 2.554630 4.506214 5.763783 5.426075 44 H 4.183509 2.295842 6.145156 3.359359 2.073677 45 H 3.538820 3.824920 6.766913 2.721651 2.044321 46 H 4.193402 4.642265 5.468435 2.623609 5.181680 47 H 3.433331 4.387887 6.569904 3.940017 5.961189 48 H 4.592849 3.471636 4.882131 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447053 6.433767 0.000000 9 N 9.150321 11.239182 7.628150 0.000000 10 C 1.317543 1.358377 5.740575 9.923121 0.000000 11 C 2.200591 1.319583 5.666449 11.312899 2.087823 12 C 2.440102 3.603158 3.364682 10.017003 3.477428 13 C 3.301024 4.419555 2.966889 9.999309 4.296998 14 C 4.615758 5.900848 2.476368 10.045214 5.734269 15 C 5.743694 6.938868 3.180575 10.374878 6.789088 16 C 4.730730 6.443269 1.300710 8.885526 6.000415 17 C 6.070680 8.069045 2.302828 7.749366 7.382767 18 C 5.265946 7.383809 1.381671 6.857002 6.569277 19 C 8.226155 10.372595 6.488060 1.157424 9.084213 20 C 5.639475 7.872984 2.467409 5.383526 6.861160 21 C 6.543137 8.787690 3.729532 4.825835 7.719396 22 C 7.257109 9.502120 4.874450 3.505135 8.325947 23 C 7.175854 9.386556 5.086507 2.591364 8.153975 24 C 6.359789 8.533530 4.254307 3.505570 7.342323 25 C 5.539129 7.738085 2.876186 4.826946 6.655045 26 C 4.021791 4.375263 4.426474 11.336554 4.656873 27 C 4.393902 4.490322 5.187811 11.513527 4.782457 28 C 5.474286 5.062742 6.533738 12.828748 5.625653 29 C 6.164367 5.512890 7.204709 13.912299 6.295218 30 C 5.905900 5.415580 6.681763 13.775870 6.200032 31 C 4.901788 4.864569 5.356420 12.552748 5.428492 32 H 2.098323 2.151024 6.363316 9.627824 1.081073 33 H 3.229524 2.146008 6.160067 12.258427 3.146860 34 H 3.252138 5.042280 1.918612 8.150424 4.395663 35 H 5.092259 6.131157 3.316608 10.936795 6.147736 36 H 6.945728 8.963589 3.345303 7.701513 8.242263 37 H 6.913940 9.108412 4.065497 5.629632 8.113090 38 H 8.084710 10.307678 5.830565 3.487448 9.120586 39 H 6.615069 8.680739 4.894460 3.488268 7.478976 40 H 5.133473 7.230771 2.532490 5.639868 6.228318 41 H 4.189753 4.565182 4.939098 10.715166 4.592495 42 H 7.109636 6.236673 8.277316 14.914505 7.118032 43 H 6.699420 6.080231 7.437635 14.682643 6.964949 44 H 3.266325 3.954844 4.073385 10.943955 4.121132 45 H 2.528041 4.182864 2.756399 9.188521 3.751833 46 H 5.641803 6.970862 3.005493 9.657345 6.672812 47 H 6.642233 7.926489 3.474449 10.554650 7.748800 48 H 6.090222 6.952530 4.187054 11.338860 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976893 2.526362 1.506948 2.481667 17 C 7.239483 4.809295 4.825174 3.916769 4.664926 18 C 6.687093 4.391054 4.274784 3.672812 4.350938 19 C 10.359539 8.947368 8.921849 8.919598 9.278010 20 C 7.392652 5.362205 5.284582 4.937099 5.489392 21 C 8.369205 6.395332 6.521597 6.142877 6.775352 22 C 9.241764 7.469149 7.585672 7.340095 7.892964 23 C 9.243442 7.657805 7.619677 7.538488 7.942993 24 C 8.369154 6.821599 6.595823 6.599881 6.886305 25 C 7.401422 5.630746 5.344800 5.240321 5.575413 26 C 3.313425 2.515639 1.525462 2.537343 2.997908 27 C 3.740119 3.584094 2.536407 3.621033 3.662577 28 C 4.397387 4.719193 3.806081 4.763613 4.651696 29 C 4.696385 5.076714 4.348454 5.118537 5.091571 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668092 3.103795 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221888 6.638351 7.639451 33 H 1.080373 2.860420 3.598932 4.874859 5.922963 34 H 4.404452 2.664626 1.930538 2.481075 3.076187 35 H 4.909194 2.737899 2.163811 1.091708 2.153264 36 H 8.162308 5.770439 5.884716 4.952552 5.661431 37 H 8.609452 6.547577 6.810307 6.305184 7.047561 38 H 10.073416 8.327031 8.544636 8.268866 8.870000 39 H 8.619423 7.278153 6.937780 7.076264 7.229405 40 H 6.861626 5.149919 4.633816 4.619383 4.805003 41 H 4.036891 3.830740 2.733548 3.865123 3.816583 42 H 5.526398 6.123677 5.431264 6.168389 6.054335 43 H 4.998190 5.062707 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184943 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761674 10.287686 6.766973 27 C 4.877199 7.243033 6.561265 10.529264 7.377178 28 C 6.126728 8.530428 7.909934 11.864805 8.754479 29 C 6.576020 8.989376 8.553697 12.909112 9.548790 30 C 5.870221 8.219311 7.962842 12.722170 9.092857 31 C 4.531564 6.861889 6.611890 11.478688 7.764397 32 H 6.787044 7.986863 7.085080 8.883211 7.166534 33 H 5.739710 7.646863 7.230626 11.274873 8.085933 34 H 2.439525 4.188746 3.174146 7.094002 3.779776 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184581 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022192 2.686914 4.590047 2.148122 41 H 4.899598 7.145155 6.289962 9.773814 6.919521 42 H 7.639159 10.054635 9.629207 13.927023 10.618566 43 H 6.511067 8.775831 8.659599 13.610898 9.864587 44 H 3.387169 5.160345 5.010091 9.858277 6.122572 45 H 2.569930 3.956508 3.547400 8.105383 4.479173 46 H 2.769311 4.791207 4.198043 8.597426 5.102112 47 H 2.685091 4.464671 4.392277 9.448365 5.588352 48 H 3.436944 5.698703 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070352 9.025225 7.924645 6.718109 27 C 8.701724 9.608516 9.365061 8.151017 7.068815 28 C 10.081824 10.989904 10.723908 9.488891 8.429770 29 C 10.838667 11.845700 11.705922 10.526270 9.386616 30 C 10.316418 11.422377 11.444665 10.359958 9.132594 31 C 8.962956 10.091711 10.173519 9.140096 7.882068 32 H 7.934921 8.373563 8.096569 7.338474 6.842629 33 H 9.088299 10.046643 10.107707 9.217914 8.169327 34 H 5.104244 5.995069 5.838663 4.726268 3.538418 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929267 4.246326 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055521 8.680460 7.413503 6.432201 42 H 11.915365 12.911652 12.743475 11.543385 10.425194 43 H 11.040866 12.198907 12.304749 11.266700 10.006843 44 H 7.076361 8.228545 8.539510 7.771674 6.543247 45 H 5.409801 6.502851 6.797636 6.086062 4.904895 46 H 6.455224 7.444999 7.325368 6.172393 4.940683 47 H 6.782785 7.941771 8.097626 7.136110 5.821985 48 H 7.837328 8.942442 8.944964 7.838073 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187749 7.198982 33 H 3.166881 3.691583 4.096255 4.084702 3.606290 34 H 3.200383 3.617373 4.999687 5.880586 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094400 36 H 7.308997 8.318704 9.600881 10.029841 9.215970 37 H 8.331261 9.142034 10.507925 11.150869 10.504456 38 H 10.045623 10.629549 12.012694 12.838466 12.368657 39 H 8.148541 8.190935 9.476235 10.606165 10.581249 40 H 5.904590 6.138636 7.477511 8.484024 8.322440 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649006 4.727623 5.433279 5.217080 47 H 4.007773 4.724211 5.633691 5.956779 5.404699 48 H 2.671908 3.194785 3.927235 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434503 5.026265 4.983549 0.000000 35 H 2.828097 7.126636 4.779191 3.483165 0.000000 36 H 7.861204 8.797999 8.573843 5.229436 5.211595 37 H 9.129055 8.396026 9.261343 5.631996 6.806414 38 H 11.022550 9.126302 10.880925 7.017260 8.931433 39 H 9.437230 7.384908 9.494979 5.012484 8.081792 40 H 7.130511 6.481903 7.592205 2.756283 5.633056 41 H 3.363428 5.278304 4.255411 3.182953 4.521414 42 H 3.383810 7.965865 4.849040 6.933384 6.052603 43 H 2.132516 7.984658 4.102604 6.554029 4.562912 44 H 2.800507 5.158917 2.676937 3.644980 2.560712 45 H 4.099161 4.603027 3.783540 2.559558 3.028955 46 H 4.242052 7.415975 6.260357 2.653088 3.060131 47 H 4.428567 8.596700 6.840277 3.880974 2.513987 48 H 3.069156 7.887763 5.750826 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814554 10.098919 7.350799 5.456061 42 H 11.091102 12.233119 13.909611 11.582257 9.502337 43 H 9.723651 11.145106 13.113323 11.540806 9.239047 44 H 6.055998 7.086914 9.032300 8.286607 6.107791 45 H 4.864968 5.513104 7.318616 6.655922 4.598908 46 H 5.798734 6.885351 8.468931 6.399695 4.061974 47 H 5.351612 6.963099 8.869834 7.555827 5.164774 48 H 6.691858 8.110826 9.929629 8.105721 5.719960 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490858 6.386947 6.050407 4.763258 4.411894 47 H 4.893540 6.869833 5.982837 4.908569 4.829299 48 H 3.558075 5.131260 4.544436 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453206445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000009 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000084 0.000000754 0.000000263 2 9 0.000000352 0.000001113 0.000000691 3 9 -0.000000480 0.000000409 -0.000000052 4 8 -0.000000191 -0.000000058 -0.000000098 5 7 0.000000899 -0.000000149 0.000000265 6 7 0.000000830 -0.000000733 0.000000172 7 7 0.000000835 -0.000000588 0.000000229 8 7 -0.000000124 -0.000000087 0.000000062 9 7 -0.000000443 -0.000002178 -0.000001144 10 6 0.000000935 -0.000000833 0.000000498 11 6 0.000000980 0.000000117 0.000000540 12 6 0.000000398 0.000000216 0.000000462 13 6 0.000000280 0.000000320 0.000000319 14 6 -0.000000175 0.000000671 0.000000207 15 6 -0.000000671 0.000000837 -0.000000070 16 6 -0.000000522 0.000000570 0.000000014 17 6 -0.000000053 0.000000325 0.000000105 18 6 -0.000000159 -0.000000059 -0.000000219 19 6 -0.000000469 -0.000001759 -0.000001016 20 6 -0.000000257 -0.000000474 -0.000000339 21 6 -0.000000113 -0.000000713 -0.000000278 22 6 -0.000000183 -0.000001064 -0.000000497 23 6 -0.000000326 -0.000001381 -0.000000768 24 6 -0.000000530 -0.000001188 -0.000000863 25 6 -0.000000288 -0.000000792 -0.000000601 26 6 -0.000000043 0.000000576 0.000000199 27 6 -0.000000177 0.000000356 0.000000011 28 6 -0.000000065 0.000000523 0.000000020 29 6 -0.000000131 0.000000986 0.000000359 30 6 0.000000146 0.000001150 0.000000579 31 6 0.000000142 0.000000973 0.000000424 32 1 0.000001068 -0.000001169 0.000000160 33 1 0.000001026 0.000000137 0.000000709 34 1 -0.000000209 -0.000000073 -0.000000237 35 1 -0.000000037 0.000000982 0.000000358 36 1 -0.000000019 0.000000286 0.000000088 37 1 0.000000121 -0.000000486 -0.000000136 38 1 -0.000000024 -0.000001221 -0.000000507 39 1 -0.000000647 -0.000001418 -0.000000979 40 1 -0.000000561 -0.000000673 -0.000000553 41 1 -0.000000325 0.000000081 -0.000000145 42 1 -0.000000078 0.000001102 0.000000400 43 1 0.000000265 0.000001447 0.000000763 44 1 0.000000692 0.000000433 0.000000615 45 1 0.000000508 0.000000067 0.000000330 46 1 -0.000000796 0.000000555 -0.000000266 47 1 -0.000000784 0.000001084 -0.000000059 48 1 -0.000000679 0.000001024 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002178 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 0.000000225 RMS 0.000000047 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= 2.86D-11 DEPred=-1.45D-11 R=-1.98D+00 Trust test=-1.98D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00244 0.00284 0.00311 0.00437 0.00487 Eigenvalues --- 0.00846 0.00998 0.01272 0.01544 0.01653 Eigenvalues --- 0.01835 0.01949 0.02067 0.02125 0.02126 Eigenvalues --- 0.02176 0.02189 0.02219 0.02226 0.02233 Eigenvalues --- 0.02237 0.02239 0.02259 0.02264 0.02283 Eigenvalues --- 0.02291 0.02300 0.02321 0.02340 0.02467 Eigenvalues --- 0.02523 0.02600 0.02823 0.03361 0.04359 Eigenvalues --- 0.04732 0.04972 0.05179 0.05431 0.05529 Eigenvalues --- 0.05610 0.06003 0.06751 0.07121 0.07195 Eigenvalues --- 0.07609 0.08462 0.08556 0.09573 0.12744 Eigenvalues --- 0.14941 0.15615 0.15827 0.15970 0.15987 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16021 0.16098 0.16228 0.17395 0.17404 Eigenvalues --- 0.18783 0.19403 0.21209 0.22026 0.22096 Eigenvalues --- 0.22520 0.23038 0.23277 0.23395 0.23685 Eigenvalues --- 0.24144 0.24514 0.24841 0.24948 0.24997 Eigenvalues --- 0.25128 0.25367 0.25795 0.26309 0.26793 Eigenvalues --- 0.28414 0.29245 0.29599 0.30274 0.31064 Eigenvalues --- 0.32976 0.33336 0.33989 0.34521 0.34662 Eigenvalues --- 0.34707 0.34940 0.34978 0.35220 0.35481 Eigenvalues --- 0.35535 0.35569 0.35596 0.35608 0.35694 Eigenvalues --- 0.35927 0.36019 0.36106 0.36302 0.37382 Eigenvalues --- 0.39215 0.40685 0.40766 0.42617 0.42774 Eigenvalues --- 0.43455 0.44992 0.45934 0.46110 0.46922 Eigenvalues --- 0.47064 0.47165 0.47402 0.47826 0.48237 Eigenvalues --- 0.48588 0.49328 0.49887 0.51784 0.52112 Eigenvalues --- 0.52722 0.53659 0.54277 0.55817 0.60025 Eigenvalues --- 0.65963 0.67050 1.30998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.55081568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.43818175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000028 0.000004 NO Predicted change in Energy=-1.254157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926472 6.673992 2 9 0 -1.988322 10.819609 2.821629 3 9 0 2.368699 9.374728 -0.053921 4 8 0 1.084364 8.418116 4.470999 5 7 0 1.125688 11.198094 5.088915 6 7 0 2.144349 10.918957 5.933730 7 7 0 2.700476 12.625143 4.565934 8 7 0 -0.492536 7.381470 6.490037 9 7 0 3.769635 4.254563 11.989585 10 6 0 3.060424 11.797977 5.581522 11 6 0 1.478390 12.214620 4.284379 12 6 0 -0.101725 10.427983 5.116296 13 6 0 -0.055003 9.191334 4.180186 14 6 0 -1.351355 8.339591 4.374186 15 6 0 -1.369555 7.118387 3.444119 16 6 0 -1.478633 7.879728 5.803597 17 6 0 -2.193952 7.228472 8.034313 18 6 0 -0.874663 7.012506 7.765520 19 6 0 2.985508 4.722260 11.278222 20 6 0 0.120906 6.429459 8.682176 21 6 0 -0.114461 6.371092 10.060134 22 6 0 0.818284 5.809779 10.914038 23 6 0 2.013882 5.301506 10.396975 24 6 0 2.264293 5.361353 9.023446 25 6 0 1.322279 5.921845 8.177758 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179543 9.294251 1.966893 28 6 0 1.284301 9.733450 0.659016 29 6 0 0.321852 10.524088 0.058196 30 6 0 -0.789949 10.885362 0.808466 31 6 0 -0.892049 10.445693 2.114859 32 1 0 4.019541 11.849490 6.077666 33 1 0 0.822096 12.620314 3.528141 34 1 0 0.911359 7.972162 5.323312 35 1 0 -2.207656 8.975378 4.141053 36 1 0 -2.744226 7.002635 8.934914 37 1 0 -1.027493 6.781886 10.475330 38 1 0 0.628987 5.770656 11.980294 39 1 0 3.191452 4.967027 8.624156 40 1 0 1.510910 5.962828 7.112279 41 1 0 1.954265 8.676512 2.399713 42 1 0 0.442377 10.846406 -0.968793 43 1 0 -1.578162 11.502469 0.394367 44 1 0 -0.929910 11.080871 4.842123 45 1 0 -0.239440 10.104758 6.147351 46 1 0 -0.487754 6.499151 3.616991 47 1 0 -2.260828 6.514976 3.627511 48 1 0 -1.377733 7.428452 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918412 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799950 0.000000 5 N 5.482500 3.870517 5.596293 2.848123 0.000000 6 N 5.978575 5.174361 6.187643 3.085021 1.352516 7 N 7.666074 5.318589 5.658474 4.507761 2.188592 8 N 2.551342 5.245511 7.415060 2.763650 4.375890 9 N 9.341926 12.661173 13.161487 9.004166 10.140134 10 C 7.255819 5.836442 6.173235 4.069586 2.084640 11 C 6.630202 4.012953 5.261034 3.821456 1.343503 12 C 4.118012 2.996350 5.826104 2.421318 1.449264 13 C 4.045240 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697674 3.803867 5.594809 2.960658 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278413 17 C 1.718345 6.333295 9.531198 4.985962 5.954266 18 C 2.539999 6.338480 8.788808 4.082573 5.355817 19 C 8.187284 11.551217 12.265536 7.975713 9.148929 20 C 3.984752 7.620253 9.489286 4.755736 6.054832 21 C 4.699586 8.700379 10.838912 6.071731 7.039243 22 C 6.072198 9.922827 11.636527 6.956075 7.941064 23 C 6.758094 10.190827 11.222221 6.759768 7.983367 24 C 6.291534 9.291922 9.925556 5.608994 7.130533 25 C 4.977336 7.977235 8.987654 4.475270 6.117058 26 C 5.273789 2.369921 3.620821 2.360742 3.012517 27 C 6.427624 3.618378 2.346115 2.654659 3.657122 28 C 7.590384 4.070221 1.346432 4.037485 4.668441 29 C 7.836239 3.613972 2.350146 4.948673 5.138927 30 C 6.924437 2.343768 3.605938 4.797343 4.699969 31 C 5.611074 1.356890 4.059933 3.683567 3.671836 32 H 8.044497 6.910634 6.815136 4.792805 3.126712 33 H 6.809605 3.411767 5.075133 4.314653 2.133282 34 H 4.117647 4.772266 5.745056 0.977366 3.241530 35 H 2.847754 2.278195 6.220958 3.355115 4.117049 36 H 2.453566 7.246581 10.609806 6.048820 6.882574 37 H 4.423287 8.706637 11.363189 6.571847 7.290580 38 H 6.768761 10.780695 12.682202 7.975333 8.786064 39 H 7.115191 9.734068 9.767997 5.796426 7.455971 40 H 4.919351 7.364959 7.983188 3.631356 5.625870 41 H 6.569714 4.507202 2.584488 2.261354 3.778455 42 H 8.867832 4.502923 2.591051 5.991666 6.106261 43 H 7.360811 2.554630 4.506213 5.763784 5.426070 44 H 4.183471 2.295841 6.145160 3.359359 2.073676 45 H 3.538790 3.824922 6.766913 2.721649 2.044321 46 H 4.193420 4.642269 5.468443 2.623607 5.181682 47 H 3.433362 4.387888 6.569904 3.940016 5.961191 48 H 4.592867 3.471643 4.882129 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447071 6.433786 0.000000 9 N 9.150360 11.239231 7.628150 0.000000 10 C 1.317543 1.358377 5.740596 9.923171 0.000000 11 C 2.200591 1.319582 5.666464 11.312936 2.087823 12 C 2.440103 3.603158 3.364689 10.017018 3.477428 13 C 3.301022 4.419560 2.966893 9.999314 4.297001 14 C 4.615760 5.900852 2.476366 10.045212 5.734273 15 C 5.743693 6.938875 3.180565 10.374861 6.789091 16 C 4.730734 6.443271 1.300711 8.885526 6.000420 17 C 6.070666 8.069024 2.302828 7.749366 7.382752 18 C 5.265951 7.383812 1.381671 6.857002 6.569284 19 C 8.226190 10.372639 6.488059 1.157424 9.084260 20 C 5.639491 7.873000 2.467409 5.383526 6.861180 21 C 6.543126 8.787677 3.729530 4.825835 7.719387 22 C 7.257108 9.502119 4.874448 3.505135 8.325949 23 C 7.175885 9.386592 5.086506 2.591364 8.154015 24 C 6.359850 8.533600 4.254309 3.505570 7.342397 25 C 5.539186 7.738146 2.876188 4.826946 6.655111 26 C 4.021785 4.375268 4.426476 11.336559 4.656871 27 C 4.393895 4.490333 5.187813 11.513530 4.782457 28 C 5.474277 5.062751 6.533740 12.828752 5.625651 29 C 6.164358 5.512893 7.204710 13.912303 6.295213 30 C 5.905892 5.415577 6.681763 13.775875 6.200025 31 C 4.901782 4.864567 5.356421 12.552752 5.428487 32 H 2.098323 2.151024 6.363340 9.627885 1.081073 33 H 3.229524 2.146007 6.160079 12.258459 3.146860 34 H 3.252149 5.042301 1.918615 8.150428 4.395681 35 H 5.092262 6.131156 3.316610 10.936798 6.147738 36 H 6.945707 8.963558 3.345303 7.701512 8.242239 37 H 6.913903 9.108368 4.065494 5.629633 8.113050 38 H 8.084693 10.307658 5.830563 3.487447 9.120568 39 H 6.615155 8.680839 4.894463 3.488268 7.479081 40 H 5.133560 7.230864 2.532494 5.639868 6.228416 41 H 4.189745 4.565198 4.939101 10.715169 4.592498 42 H 7.109626 6.236675 8.277317 14.914509 7.118025 43 H 6.699412 6.080223 7.437635 14.682648 6.964940 44 H 3.266327 3.954841 4.073387 10.943967 4.121131 45 H 2.528044 4.182862 2.756408 9.188534 3.751834 46 H 5.641802 6.970875 3.005479 9.657322 6.672819 47 H 6.642234 7.926495 3.474439 10.554631 7.748805 48 H 6.090218 6.952536 4.187045 11.338842 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976888 2.526361 1.506948 2.481668 17 C 7.239460 4.809273 4.825166 3.916770 4.664937 18 C 6.687092 4.391048 4.274782 3.672810 4.350936 19 C 10.359571 8.947381 8.921853 8.919596 9.277995 20 C 7.392663 5.362206 5.284582 4.937097 5.489384 21 C 8.369190 6.395315 6.521586 6.142873 6.775350 22 C 9.241759 7.469139 7.585665 7.340091 7.892958 23 C 9.243469 7.657815 7.619680 7.538486 7.942979 24 C 8.369210 6.821628 6.595837 6.599881 6.886284 25 C 7.401472 5.630774 5.344815 5.240322 5.575395 26 C 3.313433 2.515640 1.525462 2.537343 2.997910 27 C 3.740134 3.584095 2.536407 3.621033 3.662578 28 C 4.397400 4.719194 3.806082 4.763613 4.651698 29 C 4.696392 5.076714 4.348454 5.118536 5.091574 30 C 4.358240 4.386371 3.844265 4.417068 4.633865 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221890 6.638355 7.639454 33 H 1.080373 2.860420 3.598940 4.874861 5.922972 34 H 4.404470 2.664630 1.930538 2.481072 3.076178 35 H 4.909192 2.737901 2.163812 1.091708 2.153264 36 H 8.162277 5.770413 5.884706 4.952553 5.661445 37 H 8.609409 6.547542 6.810287 6.305179 7.047565 38 H 10.073395 8.327011 8.544623 8.268861 8.869997 39 H 8.619504 7.278196 6.937803 7.076265 7.229379 40 H 6.861704 5.149966 4.633844 4.619385 4.804977 41 H 4.036908 3.830740 2.733548 3.865124 3.816584 42 H 5.526404 6.123678 5.431264 6.168388 6.054338 43 H 4.998186 5.062707 4.689753 5.088635 5.344593 44 H 2.719628 1.089644 2.184942 2.812684 4.224805 45 H 3.297443 1.089273 2.176718 2.737934 4.183663 46 H 6.080931 4.222873 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542485 4.933606 3.763207 2.452062 2.418972 25 C 4.161136 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254420 5.761672 10.287690 6.766974 27 C 4.877200 7.243031 6.561265 10.529267 7.377179 28 C 6.126729 8.530426 7.909934 11.864808 8.754480 29 C 6.576019 8.989371 8.553695 12.909116 9.548790 30 C 5.870218 8.219303 7.962838 12.722174 9.092856 31 C 4.531561 6.861880 6.611887 11.478692 7.764397 32 H 6.787051 7.986851 7.085091 8.883267 7.166559 33 H 5.739706 7.646836 7.230622 11.274901 8.085940 34 H 2.439525 4.188742 3.174145 7.094006 3.779777 35 H 2.120371 4.267241 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673056 3.401434 39 H 6.184584 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899601 7.145156 6.289963 9.773818 6.919523 42 H 7.639157 10.054630 9.629206 13.927026 10.618566 43 H 6.511063 8.775821 8.659595 13.610902 9.864585 44 H 3.387159 5.160316 5.010080 9.858287 6.122569 45 H 2.569927 3.956483 3.547393 8.105394 4.479174 46 H 2.769311 4.791216 4.198038 8.597404 5.102099 47 H 2.685094 4.464690 4.392278 9.448347 5.588346 48 H 3.436944 5.698713 5.407163 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031439 9.070345 9.025228 7.924658 6.718122 27 C 8.701715 9.608509 9.365064 8.151031 7.068829 28 C 10.081815 10.989897 10.723910 9.488904 8.429784 29 C 10.838658 11.845693 11.705925 10.526282 9.386628 30 C 10.316408 11.422370 11.444668 10.359970 9.132605 31 C 8.962946 10.091703 10.173521 9.140108 7.882080 32 H 7.934915 8.373569 8.096617 7.338559 6.842703 33 H 9.088281 10.046635 10.107729 9.217962 8.169370 34 H 5.104234 5.995062 5.838665 4.726282 3.538434 35 H 6.797005 8.065398 8.393764 7.543027 6.170858 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680462 7.413517 6.432216 42 H 11.915356 12.911645 12.743478 11.543397 10.425206 43 H 11.040856 12.198900 12.304751 11.266711 10.006853 44 H 7.076342 8.228533 8.539517 7.771698 6.543269 45 H 5.409782 6.502840 6.797646 6.086090 4.904924 46 H 6.455218 7.444989 7.325348 6.172366 4.940658 47 H 6.782789 7.941769 8.097611 7.136083 5.821959 48 H 7.837324 8.942435 8.944949 7.838053 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625055 5.611888 6.428136 7.187741 7.198973 33 H 3.166895 3.691606 4.096278 4.084719 3.606297 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762821 4.037545 4.989290 5.046448 4.094395 36 H 7.308990 8.318701 9.600879 10.029835 9.215961 37 H 8.331242 9.142017 10.507908 11.150851 10.504437 38 H 10.045610 10.629536 12.012681 12.838453 12.368644 39 H 8.148564 8.190958 9.476258 10.606187 10.581269 40 H 5.904615 6.138663 7.477536 8.484046 8.322461 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040817 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319629 3.649013 4.727630 5.433287 5.217086 47 H 4.007774 4.724212 5.633691 5.956779 5.404699 48 H 2.671909 3.194783 3.927234 4.236245 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026283 4.983566 0.000000 35 H 2.828093 7.126639 4.779187 3.483164 0.000000 36 H 7.861193 8.797979 8.573808 5.229431 5.211595 37 H 9.129036 8.395988 9.261299 5.631979 6.806412 38 H 11.022538 9.126287 10.880901 7.017248 8.931432 39 H 9.437251 7.385028 9.495052 5.012507 8.081797 40 H 7.130533 6.482010 7.592275 2.756318 5.633061 41 H 3.363428 5.278304 4.255436 3.182954 4.521413 42 H 3.383810 7.965856 4.849056 6.933384 6.052598 43 H 2.132515 7.984648 4.102604 6.554029 4.562906 44 H 2.800509 5.158916 2.676931 3.644981 2.560710 45 H 4.099162 4.603029 3.783537 2.559559 3.028961 46 H 4.242057 7.415981 6.260371 2.653076 3.060131 47 H 4.428567 8.596705 6.840282 3.880967 2.513987 48 H 3.069160 7.887763 5.750837 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814538 10.098906 7.350823 5.456091 42 H 11.091097 12.233102 13.909598 11.582278 9.502359 43 H 9.723640 11.145087 13.113311 11.540826 9.239066 44 H 6.055964 7.086876 9.032278 8.286645 6.107829 45 H 4.864938 5.513066 7.318595 6.655964 4.598956 46 H 5.798747 6.885351 8.468923 6.399661 4.061938 47 H 5.351637 6.963115 8.869839 7.555790 5.164735 48 H 6.691871 8.110829 9.929625 8.105695 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514478 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490864 6.386954 6.050413 4.763256 4.411892 47 H 4.893540 6.869833 5.982837 4.908566 4.829300 48 H 3.558071 5.131262 4.544441 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449634058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3158 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000102 0.000000699 0.000000303 2 9 0.000000301 0.000001172 0.000000665 3 9 -0.000000391 0.000000372 -0.000000095 4 8 -0.000000129 0.000000068 -0.000000203 5 7 0.000000569 -0.000000384 0.000000498 6 7 0.000000664 -0.000000424 0.000000142 7 7 0.000001336 -0.000000501 0.000000639 8 7 -0.000000198 0.000000116 -0.000000231 9 7 -0.000000470 -0.000002146 -0.000001161 10 6 0.000001058 -0.000000760 0.000000100 11 6 0.000000873 -0.000000280 0.000000528 12 6 0.000000639 0.000000312 0.000000347 13 6 -0.000000099 0.000000250 0.000000115 14 6 -0.000000201 0.000000665 0.000000089 15 6 -0.000000652 0.000000831 -0.000000050 16 6 0.000000031 0.000000533 0.000000209 17 6 -0.000000079 0.000000271 0.000000064 18 6 -0.000000169 -0.000000048 -0.000000067 19 6 -0.000000397 -0.000001808 -0.000000989 20 6 -0.000000218 -0.000000540 -0.000000361 21 6 -0.000000054 -0.000000651 -0.000000354 22 6 -0.000000166 -0.000001124 -0.000000557 23 6 -0.000000321 -0.000001375 -0.000000760 24 6 -0.000000460 -0.000001187 -0.000000749 25 6 -0.000000556 -0.000000748 -0.000000559 26 6 0.000000086 0.000000553 0.000000238 27 6 -0.000000253 0.000000391 0.000000086 28 6 -0.000000279 0.000000608 0.000000103 29 6 -0.000000013 0.000000925 0.000000390 30 6 0.000000106 0.000001157 0.000000525 31 6 0.000000233 0.000000926 0.000000501 32 1 0.000001011 -0.000001205 0.000000134 33 1 0.000000899 0.000000238 0.000000607 34 1 -0.000000158 -0.000000232 -0.000000066 35 1 -0.000000007 0.000000940 0.000000416 36 1 -0.000000055 0.000000265 0.000000087 37 1 0.000000061 -0.000000511 -0.000000154 38 1 -0.000000040 -0.000001262 -0.000000533 39 1 -0.000000660 -0.000001357 -0.000000962 40 1 -0.000000528 -0.000000597 -0.000000626 41 1 -0.000000310 0.000000052 -0.000000162 42 1 -0.000000084 0.000001107 0.000000390 43 1 0.000000267 0.000001461 0.000000748 44 1 0.000000658 0.000000491 0.000000614 45 1 0.000000551 0.000000030 0.000000359 46 1 -0.000000808 0.000000577 -0.000000253 47 1 -0.000000803 0.000001083 -0.000000038 48 1 -0.000000685 0.000001047 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 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 0.000000247 RMS 0.000000054 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= 0.00D+00 DEPred=-1.25D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00283 0.00302 0.00435 0.00622 Eigenvalues --- 0.00846 0.01002 0.01262 0.01570 0.01653 Eigenvalues --- 0.01836 0.01948 0.02067 0.02126 0.02127 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02233 Eigenvalues --- 0.02238 0.02239 0.02260 0.02265 0.02284 Eigenvalues --- 0.02294 0.02301 0.02326 0.02342 0.02465 Eigenvalues --- 0.02523 0.02612 0.02821 0.03356 0.04368 Eigenvalues --- 0.04740 0.04981 0.05177 0.05426 0.05531 Eigenvalues --- 0.05611 0.06000 0.06747 0.07112 0.07280 Eigenvalues --- 0.07673 0.08438 0.08563 0.09592 0.12757 Eigenvalues --- 0.14997 0.15622 0.15826 0.15970 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16108 0.16231 0.17405 0.17427 Eigenvalues --- 0.18738 0.19383 0.21294 0.22024 0.22062 Eigenvalues --- 0.22621 0.23042 0.23231 0.23417 0.23674 Eigenvalues --- 0.24142 0.24518 0.24847 0.24936 0.24997 Eigenvalues --- 0.25092 0.25348 0.25804 0.26343 0.26644 Eigenvalues --- 0.28396 0.29240 0.29594 0.30310 0.31109 Eigenvalues --- 0.32970 0.33298 0.34011 0.34541 0.34671 Eigenvalues --- 0.34708 0.34905 0.34959 0.35177 0.35485 Eigenvalues --- 0.35533 0.35570 0.35594 0.35608 0.35693 Eigenvalues --- 0.35938 0.35988 0.36106 0.36306 0.37384 Eigenvalues --- 0.39212 0.40610 0.40793 0.42629 0.42773 Eigenvalues --- 0.43460 0.44979 0.45859 0.46111 0.46960 Eigenvalues --- 0.47053 0.47154 0.47403 0.47871 0.48244 Eigenvalues --- 0.48590 0.49476 0.49758 0.51794 0.52174 Eigenvalues --- 0.52712 0.53714 0.54285 0.55782 0.60055 Eigenvalues --- 0.65999 0.67067 1.30964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.90901249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29633888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93359 -0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 0.00000 0.00000 0.00001 0.00001 0.03444 D14 -1.55817 0.00000 0.00000 -0.00000 -0.00000 -1.55818 D15 2.58269 0.00000 0.00000 -0.00001 -0.00001 2.58268 D16 0.54315 -0.00000 0.00000 -0.00001 -0.00001 0.54315 D17 1.55404 -0.00000 0.00000 -0.00001 -0.00001 1.55403 D18 -0.58828 -0.00000 0.00000 -0.00001 -0.00001 -0.58829 D19 -2.62782 -0.00000 0.00000 -0.00001 -0.00001 -2.62783 D20 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D29 -3.14050 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-0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000026 0.000004 NO Predicted change in Energy=-1.375502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926440 6.673982 2 9 0 -1.988321 10.819620 2.821635 3 9 0 2.368687 9.374720 -0.053926 4 8 0 1.084357 8.418111 4.470994 5 7 0 1.125701 11.198083 5.088917 6 7 0 2.144356 10.918940 5.933736 7 7 0 2.700507 12.625110 4.565930 8 7 0 -0.492537 7.381481 6.490040 9 7 0 3.769647 4.254601 11.989594 10 6 0 3.060443 11.797946 5.581524 11 6 0 1.478417 12.214599 4.284374 12 6 0 -0.101720 10.427983 5.116297 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351362 8.339598 4.374189 15 6 0 -1.369573 7.118398 3.444116 16 6 0 -1.478638 7.879728 5.803598 17 6 0 -2.193962 7.228441 8.034303 18 6 0 -0.874667 7.012499 7.765518 19 6 0 2.985518 4.722290 11.278230 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114479 6.371064 10.060129 22 6 0 0.818269 5.809759 10.914035 23 6 0 2.013887 5.301527 10.396980 24 6 0 2.264315 5.361405 9.023455 25 6 0 1.322297 5.921887 8.177765 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179535 9.294247 1.966890 28 6 0 1.284293 9.733447 0.659014 29 6 0 0.321846 10.524091 0.058197 30 6 0 -0.789951 10.885371 0.808469 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019559 11.849452 6.077670 33 1 0 0.822130 12.620296 3.528132 34 1 0 0.911355 7.972162 5.323311 35 1 0 -2.207660 8.975390 4.141063 36 1 0 -2.744239 7.002588 8.934898 37 1 0 -1.027527 6.781826 10.475321 38 1 0 0.628960 5.770611 11.980289 39 1 0 3.191490 4.967111 8.624170 40 1 0 1.510942 5.962894 7.112290 41 1 0 1.954254 8.676503 2.399707 42 1 0 0.442371 10.846410 -0.968792 43 1 0 -1.578161 11.502483 0.394372 44 1 0 -0.929899 11.080878 4.842124 45 1 0 -0.239438 10.104758 6.147352 46 1 0 -0.487774 6.499157 3.616981 47 1 0 -2.260848 6.514990 3.627512 48 1 0 -1.377757 7.428467 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918429 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482527 3.870521 5.596293 2.848119 0.000000 6 N 5.978597 5.174365 6.187651 3.085021 1.352516 7 N 7.666103 5.318596 5.658463 4.507748 2.188592 8 N 2.551342 5.245510 7.415059 2.763647 4.375877 9 N 9.341927 12.661167 13.161484 9.004162 10.140106 10 C 7.255843 5.836448 6.173236 4.069579 2.084640 11 C 6.630233 4.012959 5.261021 3.821443 1.343503 12 C 4.118040 2.996350 5.826103 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994436 5.875239 2.438906 3.849365 15 C 3.697655 3.803864 5.594808 2.960660 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278415 17 C 1.718345 6.333307 9.531197 4.985966 5.954286 18 C 2.539999 6.338484 8.788807 4.082574 5.355818 19 C 8.187284 11.551212 12.265534 7.975711 9.148902 20 C 3.984752 7.620254 9.489286 4.755735 6.054823 21 C 4.699585 8.700388 10.838920 6.071741 7.039256 22 C 6.072198 9.922833 11.636534 6.956083 7.941068 23 C 6.758094 10.190823 11.222220 6.759766 7.983344 24 C 6.291535 9.291911 9.925544 5.608980 7.130488 25 C 4.977337 7.977225 8.987643 4.475254 6.117016 26 C 5.273797 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613973 2.350146 4.948672 5.138929 30 C 6.924447 2.343768 3.605938 4.797342 4.699973 31 C 5.611085 1.356890 4.059933 3.683567 3.671839 32 H 8.044519 6.910640 6.815140 4.792798 3.126712 33 H 6.809639 3.411774 5.075110 4.314639 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241521 35 H 2.847756 2.278198 6.220961 3.355115 4.117048 36 H 2.453565 7.246595 10.609806 6.048826 6.882600 37 H 4.423285 8.706654 11.363204 6.571866 7.290615 38 H 6.768759 10.780705 12.682215 7.975346 8.786081 39 H 7.115192 9.734050 9.767977 5.796402 7.455905 40 H 4.919354 7.364941 7.983165 3.631323 5.625803 41 H 6.569715 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991666 6.106263 43 H 7.360822 2.554630 4.506214 5.763784 5.426074 44 H 4.183507 2.295841 6.145156 3.359359 2.073677 45 H 3.538819 3.824920 6.766913 2.721651 2.044321 46 H 4.193403 4.642265 5.468436 2.623609 5.181680 47 H 3.433332 4.387887 6.569904 3.940017 5.961189 48 H 4.592849 3.471636 4.882131 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447054 6.433769 0.000000 9 N 9.150322 11.239185 7.628150 0.000000 10 C 1.317543 1.358377 5.740578 9.923123 0.000000 11 C 2.200591 1.319583 5.666450 11.312900 2.087823 12 C 2.440103 3.603158 3.364682 10.017003 3.477428 13 C 3.301023 4.419556 2.966889 9.999309 4.296999 14 C 4.615759 5.900849 2.476368 10.045214 5.734269 15 C 5.743694 6.938869 3.180575 10.374879 6.789089 16 C 4.730732 6.443270 1.300710 8.885526 6.000417 17 C 6.070680 8.069045 2.302828 7.749366 7.382768 18 C 5.265948 7.383810 1.381671 6.857002 6.569279 19 C 8.226156 10.372597 6.488060 1.157424 9.084216 20 C 5.639476 7.872985 2.467409 5.383526 6.861162 21 C 6.543136 8.787689 3.729532 4.825835 7.719396 22 C 7.257108 9.502120 4.874449 3.505135 8.325948 23 C 7.175855 9.386558 5.086507 2.591364 8.153978 24 C 6.359792 8.533535 4.254307 3.505570 7.342327 25 C 5.539132 7.738089 2.876187 4.826946 6.655049 26 C 4.021790 4.375264 4.426474 11.336554 4.656873 27 C 4.393901 4.490324 5.187811 11.513527 4.782458 28 C 5.474285 5.062744 6.533738 12.828748 5.625653 29 C 6.164366 5.512891 7.204709 13.912300 6.295218 30 C 5.905899 5.415579 6.681762 13.775870 6.200031 31 C 4.901787 4.864569 5.356420 12.552747 5.428492 32 H 2.098323 2.151024 6.363319 9.627827 1.081073 33 H 3.229524 2.146008 6.160068 12.258428 3.146860 34 H 3.252139 5.042283 1.918612 8.150424 4.395666 35 H 5.092259 6.131156 3.316608 10.936796 6.147736 36 H 6.945728 8.963587 3.345303 7.701513 8.242263 37 H 6.913938 9.108409 4.065497 5.629633 8.113088 38 H 8.084709 10.307676 5.830565 3.487448 9.120585 39 H 6.615073 8.680745 4.894461 3.488268 7.478982 40 H 5.133478 7.230778 2.532491 5.639868 6.228325 41 H 4.189752 4.565185 4.939098 10.715167 4.592496 42 H 7.109634 6.236673 8.277316 14.914506 7.118031 43 H 6.699418 6.080229 7.437634 14.682643 6.964948 44 H 3.266326 3.954843 4.073384 10.943954 4.121132 45 H 2.528042 4.182864 2.756399 9.188519 3.751834 46 H 5.641803 6.970864 3.005493 9.657345 6.672814 47 H 6.642233 7.926490 3.474449 10.554651 7.748802 48 H 6.090222 6.952531 4.187054 11.338861 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481667 17 C 7.239482 4.809294 4.825174 3.916770 4.664927 18 C 6.687093 4.391054 4.274784 3.672812 4.350938 19 C 10.359540 8.947368 8.921849 8.919598 9.278011 20 C 7.392653 5.362204 5.284582 4.937099 5.489392 21 C 8.369204 6.395330 6.521596 6.142877 6.775353 22 C 9.241763 7.469147 7.585671 7.340094 7.892964 23 C 9.243443 7.657804 7.619676 7.538488 7.942993 24 C 8.369157 6.821600 6.595823 6.599882 6.886305 25 C 7.401425 5.630747 5.344801 5.240322 5.575413 26 C 3.313427 2.515639 1.525462 2.537343 2.997908 27 C 3.740122 3.584094 2.536407 3.621033 3.662577 28 C 4.397390 4.719193 3.806082 4.763613 4.651696 29 C 4.696387 5.076714 4.348454 5.118537 5.091571 30 C 4.358240 4.386370 3.844265 4.417069 4.633862 31 C 3.668092 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598933 4.874859 5.922964 34 H 4.404455 2.664626 1.930538 2.481075 3.076186 35 H 4.909193 2.737899 2.163811 1.091708 2.153264 36 H 8.162307 5.770438 5.884715 4.952553 5.661432 37 H 8.609448 6.547574 6.810305 6.305184 7.047561 38 H 10.073414 8.327028 8.544634 8.268865 8.870001 39 H 8.619427 7.278154 6.937781 7.076264 7.229405 40 H 6.861631 5.149921 4.633817 4.619383 4.805003 41 H 4.036894 3.830740 2.733548 3.865123 3.816584 42 H 5.526399 6.123677 5.431264 6.168389 6.054335 43 H 4.998189 5.062707 4.689753 5.088636 5.344590 44 H 2.719631 1.089644 2.184943 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761674 10.287686 6.766973 27 C 4.877199 7.243033 6.561265 10.529265 7.377178 28 C 6.126729 8.530428 7.909935 11.864805 8.754480 29 C 6.576020 8.989376 8.553697 12.909113 9.548790 30 C 5.870221 8.219310 7.962841 12.722170 9.092857 31 C 4.531564 6.861888 6.611889 11.478688 7.764397 32 H 6.787046 7.986864 7.085083 8.883214 7.166537 33 H 5.739709 7.646861 7.230626 11.274873 8.085933 34 H 2.439526 4.188746 3.174146 7.094002 3.779776 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773815 6.919521 42 H 7.639159 10.054634 9.629207 13.927023 10.618566 43 H 6.511066 8.775830 8.659598 13.610898 9.864586 44 H 3.387169 5.160343 5.010089 9.858276 6.122570 45 H 2.569931 3.956507 3.547400 8.105382 4.479172 46 H 2.769311 4.791207 4.198043 8.597427 5.102112 47 H 2.685091 4.464672 4.392278 9.448366 5.588353 48 H 3.436944 5.698704 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070351 9.025225 7.924645 6.718109 27 C 8.701724 9.608516 9.365061 8.151019 7.068816 28 C 10.081823 10.989903 10.723908 9.488892 8.429772 29 C 10.838666 11.845700 11.705923 10.526271 9.386617 30 C 10.316417 11.422376 11.444665 10.359958 9.132594 31 C 8.962955 10.091709 10.173518 9.140096 7.882069 32 H 7.934922 8.373564 8.096572 7.338480 6.842634 33 H 9.088296 10.046641 10.107707 9.217916 8.169329 34 H 5.104243 5.995069 5.838663 4.726269 3.538418 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929267 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055522 8.680460 7.413505 6.432203 42 H 11.915365 12.911652 12.743475 11.543386 10.425196 43 H 11.040865 12.198906 12.304748 11.266700 10.006843 44 H 7.076359 8.228542 8.539509 7.771674 6.543247 45 H 5.409798 6.502848 6.797635 6.086062 4.904896 46 H 6.455225 7.445000 7.325368 6.172393 4.940683 47 H 6.782786 7.941772 8.097627 7.136110 5.821985 48 H 7.837328 8.942443 8.944964 7.838073 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187748 7.198980 33 H 3.166883 3.691587 4.096258 4.084705 3.606291 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094399 36 H 7.308997 8.318704 9.600881 10.029840 9.215970 37 H 8.331259 9.142033 10.507924 11.150867 10.504454 38 H 10.045622 10.629548 12.012693 12.838465 12.368655 39 H 8.148543 8.190937 9.476237 10.606167 10.581250 40 H 5.904592 6.138638 7.477514 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649007 4.727623 5.433280 5.217080 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194785 3.927234 4.236244 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026268 4.983551 0.000000 35 H 2.828096 7.126636 4.779189 3.483165 0.000000 36 H 7.861203 8.798000 8.573841 5.229436 5.211595 37 H 9.129053 8.396026 9.261339 5.631995 6.806414 38 H 11.022549 9.126302 10.880922 7.017259 8.931433 39 H 9.437231 7.384915 9.494984 5.012486 8.081793 40 H 7.130512 6.481910 7.592210 2.756285 5.633057 41 H 3.363428 5.278304 4.255415 3.182954 4.521414 42 H 3.383810 7.965864 4.849043 6.933384 6.052602 43 H 2.132516 7.984656 4.102604 6.554029 4.562911 44 H 2.800507 5.158917 2.676936 3.644980 2.560711 45 H 4.099161 4.603028 3.783539 2.559557 3.028955 46 H 4.242052 7.415976 6.260359 2.653087 3.060131 47 H 4.428566 8.596701 6.840277 3.880974 2.513987 48 H 3.069156 7.887764 5.750827 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814554 10.098919 7.350801 5.456064 42 H 11.091101 12.233118 13.909610 11.582259 9.502339 43 H 9.723650 11.145103 13.113321 11.540807 9.239048 44 H 6.055996 7.086910 9.032297 8.286608 6.107792 45 H 4.864967 5.513101 7.318613 6.655923 4.598910 46 H 5.798735 6.885351 8.468931 6.399695 4.061973 47 H 5.351614 6.963101 8.869835 7.555827 5.164774 48 H 6.691859 8.110827 9.929630 8.105721 5.719960 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490859 6.386947 6.050407 4.763258 4.411894 47 H 4.893540 6.869833 5.982837 4.908568 4.829299 48 H 3.558075 5.131260 4.544435 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452644176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000006 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2836 2414. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000098 0.000000821 0.000000283 2 9 0.000000335 0.000001118 0.000000667 3 9 -0.000000469 0.000000414 -0.000000045 4 8 -0.000000210 -0.000000046 -0.000000101 5 7 0.000000818 -0.000000104 0.000000214 6 7 0.000000931 -0.000000784 0.000000309 7 7 0.000000752 -0.000000558 0.000000339 8 7 -0.000000114 -0.000000185 -0.000000016 9 7 -0.000000557 -0.000002137 -0.000001234 10 6 0.000000921 -0.000000834 0.000000378 11 6 0.000001097 0.000000176 0.000000433 12 6 0.000000371 0.000000150 0.000000432 13 6 0.000000259 0.000000312 0.000000287 14 6 -0.000000246 0.000000598 0.000000196 15 6 -0.000000645 0.000000825 -0.000000080 16 6 -0.000000509 0.000000638 -0.000000022 17 6 -0.000000001 0.000000352 0.000000056 18 6 -0.000000198 -0.000000064 -0.000000053 19 6 -0.000000096 -0.000001958 -0.000000709 20 6 -0.000000230 -0.000000483 -0.000000349 21 6 -0.000000088 -0.000000643 -0.000000362 22 6 -0.000000322 -0.000000959 -0.000000426 23 6 -0.000000479 -0.000001309 -0.000000862 24 6 -0.000000511 -0.000001237 -0.000001066 25 6 -0.000000409 -0.000000796 -0.000000584 26 6 -0.000000028 0.000000567 0.000000229 27 6 -0.000000179 0.000000375 0.000000027 28 6 -0.000000061 0.000000529 0.000000028 29 6 -0.000000144 0.000000979 0.000000375 30 6 0.000000136 0.000001146 0.000000550 31 6 0.000000151 0.000000980 0.000000452 32 1 0.000001050 -0.000001178 0.000000168 33 1 0.000001009 0.000000136 0.000000742 34 1 -0.000000179 -0.000000073 -0.000000250 35 1 -0.000000033 0.000000955 0.000000381 36 1 -0.000000009 0.000000304 0.000000085 37 1 0.000000154 -0.000000444 -0.000000133 38 1 0.000000019 -0.000001192 -0.000000485 39 1 -0.000000651 -0.000001481 -0.000000965 40 1 -0.000000575 -0.000000706 -0.000000556 41 1 -0.000000310 0.000000075 -0.000000141 42 1 -0.000000078 0.000001102 0.000000396 43 1 0.000000265 0.000001438 0.000000758 44 1 0.000000701 0.000000446 0.000000622 45 1 0.000000530 0.000000066 0.000000354 46 1 -0.000000801 0.000000555 -0.000000267 47 1 -0.000000785 0.000001087 -0.000000058 48 1 -0.000000680 0.000001028 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000127 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= -1.41D-11 DEPred=-1.38D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00270 0.00341 0.00432 0.00482 Eigenvalues --- 0.00843 0.00987 0.01299 0.01556 0.01659 Eigenvalues --- 0.01835 0.01954 0.02096 0.02126 0.02129 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02232 Eigenvalues --- 0.02235 0.02242 0.02264 0.02270 0.02280 Eigenvalues --- 0.02292 0.02300 0.02317 0.02340 0.02465 Eigenvalues --- 0.02521 0.02591 0.02836 0.03385 0.04337 Eigenvalues --- 0.04725 0.05055 0.05176 0.05509 0.05532 Eigenvalues --- 0.05612 0.06025 0.06761 0.06992 0.07105 Eigenvalues --- 0.07385 0.08558 0.08592 0.09585 0.12795 Eigenvalues --- 0.15005 0.15700 0.15829 0.15969 0.15986 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16016 Eigenvalues --- 0.16031 0.16103 0.16235 0.17401 0.17464 Eigenvalues --- 0.18991 0.19485 0.20766 0.21993 0.22026 Eigenvalues --- 0.22427 0.23036 0.23378 0.23453 0.23683 Eigenvalues --- 0.24152 0.24496 0.24810 0.24910 0.24997 Eigenvalues --- 0.25044 0.25309 0.25799 0.26349 0.26888 Eigenvalues --- 0.28476 0.29408 0.29580 0.30363 0.31143 Eigenvalues --- 0.32977 0.33447 0.34000 0.34550 0.34663 Eigenvalues --- 0.34711 0.34940 0.35041 0.35294 0.35485 Eigenvalues --- 0.35540 0.35576 0.35604 0.35623 0.35692 Eigenvalues --- 0.35934 0.36076 0.36138 0.36299 0.37350 Eigenvalues --- 0.39373 0.40586 0.40944 0.42740 0.42840 Eigenvalues --- 0.43454 0.44903 0.46067 0.46120 0.46973 Eigenvalues --- 0.47128 0.47318 0.47628 0.47963 0.48241 Eigenvalues --- 0.48601 0.49386 0.50702 0.51916 0.52121 Eigenvalues --- 0.52731 0.53717 0.54556 0.55829 0.60089 Eigenvalues --- 0.65740 0.67032 1.30938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.01342917D-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: 0.25483 0.74517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.856188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926467 6.673991 2 9 0 -1.988323 10.819610 2.821628 3 9 0 2.368699 9.374726 -0.053919 4 8 0 1.084362 8.418118 4.470999 5 7 0 1.125690 11.198094 5.088915 6 7 0 2.144348 10.918956 5.933732 7 7 0 2.700485 12.625135 4.565930 8 7 0 -0.492536 7.381474 6.490039 9 7 0 3.769638 4.254567 11.989584 10 6 0 3.060428 11.797971 5.581523 11 6 0 1.478398 12.214614 4.284375 12 6 0 -0.101725 10.427985 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374188 15 6 0 -1.369559 7.118390 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193954 7.228466 8.034312 18 6 0 -0.874664 7.012506 7.765521 19 6 0 2.985511 4.722263 11.278222 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114466 6.371083 10.060133 22 6 0 0.818280 5.809770 10.914036 23 6 0 2.013883 5.301509 10.396975 24 6 0 2.264299 5.361365 9.023447 25 6 0 1.322283 5.921857 8.177760 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179541 9.294251 1.966894 28 6 0 1.284300 9.733449 0.659017 29 6 0 0.321851 10.524087 0.058196 30 6 0 -0.789949 10.885362 0.808465 31 6 0 -0.892050 10.445693 2.114859 32 1 0 4.019544 11.849483 6.077668 33 1 0 0.822107 12.620308 3.528134 34 1 0 0.911358 7.972164 5.323313 35 1 0 -2.207658 8.975381 4.141056 36 1 0 -2.744229 7.002626 8.934912 37 1 0 -1.027501 6.781868 10.475328 38 1 0 0.628980 5.770639 11.980292 39 1 0 3.191462 4.967049 8.624158 40 1 0 1.510918 5.962847 7.112282 41 1 0 1.954263 8.676511 2.399714 42 1 0 0.442377 10.846404 -0.968793 43 1 0 -1.578162 11.502469 0.394365 44 1 0 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6.333299 9.531197 4.985963 5.954271 18 C 2.539999 6.338482 8.788807 4.082573 5.355818 19 C 8.187284 11.551218 12.265533 7.975713 9.148926 20 C 3.984752 7.620255 9.489285 4.755735 6.054832 21 C 4.699586 8.700384 10.838913 6.071734 7.039249 22 C 6.072198 9.922832 11.636527 6.956077 7.941069 23 C 6.758094 10.190828 11.222218 6.759767 7.983364 24 C 6.291535 9.291920 9.925550 5.608990 7.130524 25 C 4.977336 7.977233 8.987649 4.475265 6.117049 26 C 5.273791 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948672 5.138927 30 C 6.924440 2.343768 3.605938 4.797342 4.699971 31 C 5.611077 1.356890 4.059933 3.683567 3.671838 32 H 8.044501 6.910637 6.815136 4.792802 3.126712 33 H 6.809614 3.411771 5.075121 4.314647 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241528 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453566 7.246586 10.609805 6.048822 6.882581 37 H 4.423287 8.706645 11.363192 6.571853 7.290592 38 H 6.768761 10.780701 12.682205 7.975337 8.786072 39 H 7.115191 9.734064 9.767987 5.796419 7.455956 40 H 4.919352 7.364954 7.983179 3.631347 5.625853 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867834 4.502923 2.591051 5.991666 6.106261 43 H 7.360814 2.554630 4.506213 5.763784 5.426072 44 H 4.183481 2.295843 6.145158 3.359359 2.073677 45 H 3.538796 3.824922 6.766912 2.721650 2.044321 46 H 4.193416 4.642268 5.468441 2.623607 5.181681 47 H 3.433355 4.387888 6.569906 3.940016 5.961190 48 H 4.592863 3.471641 4.882131 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447068 6.433782 0.000000 9 N 9.150354 11.239223 7.628150 0.000000 10 C 1.317543 1.358377 5.740592 9.923163 0.000000 11 C 2.200591 1.319582 5.666460 11.312930 2.087823 12 C 2.440103 3.603158 3.364689 10.017018 3.477428 13 C 3.301023 4.419559 2.966892 9.999314 4.297000 14 C 4.615760 5.900851 2.476367 10.045212 5.734272 15 C 5.743693 6.938873 3.180566 10.374863 6.789090 16 C 4.730733 6.443270 1.300711 8.885526 6.000418 17 C 6.070668 8.069029 2.302828 7.749366 7.382755 18 C 5.265951 7.383812 1.381671 6.857002 6.569282 19 C 8.226185 10.372631 6.488059 1.157424 9.084252 20 C 5.639489 7.872998 2.467409 5.383526 6.861177 21 C 6.543131 8.787683 3.729531 4.825835 7.719392 22 C 7.257111 9.502123 4.874449 3.505135 8.325952 23 C 7.175881 9.386586 5.086506 2.591364 8.154008 24 C 6.359838 8.533584 4.254308 3.505570 7.342381 25 C 5.539174 7.738132 2.876187 4.826946 6.655096 26 C 4.021787 4.375266 4.426475 11.336558 4.656872 27 C 4.393897 4.490328 5.187812 11.513528 4.782457 28 C 5.474280 5.062747 6.533739 12.828749 5.625651 29 C 6.164361 5.512891 7.204709 13.912302 6.295214 30 C 5.905895 5.415578 6.681763 13.775874 6.200027 31 C 4.901784 4.864568 5.356421 12.552752 5.428489 32 H 2.098323 2.151024 6.363334 9.627874 1.081073 33 H 3.229524 2.146008 6.160076 12.258454 3.146860 34 H 3.252147 5.042295 1.918614 8.150427 4.395676 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945711 8.963566 3.345303 7.701513 8.242244 37 H 6.913915 9.108382 4.065495 5.629633 8.113062 38 H 8.084701 10.307667 5.830564 3.487448 9.120576 39 H 6.615137 8.680815 4.894462 3.488268 7.479057 40 H 5.133539 7.230840 2.532492 5.639868 6.228392 41 H 4.189747 4.565191 4.939099 10.715166 4.592496 42 H 7.109629 6.236673 8.277317 14.914507 7.118027 43 H 6.699415 6.080226 7.437635 14.682648 6.964944 44 H 3.266326 3.954842 4.073388 10.943968 4.121131 45 H 2.528042 4.182863 2.756408 9.188535 3.751834 46 H 5.641802 6.970870 3.005481 9.657323 6.672816 47 H 6.642234 7.926493 3.474440 10.554631 7.748804 48 H 6.090220 6.952534 4.187046 11.338843 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239466 4.809279 4.825168 3.916770 4.664934 18 C 6.687093 4.391051 4.274782 3.672811 4.350935 19 C 10.359567 8.947381 8.921853 8.919596 9.277996 20 C 7.392662 5.362208 5.284583 4.937097 5.489384 21 C 8.369197 6.395322 6.521590 6.142874 6.775348 22 C 9.241764 7.469145 7.585668 7.340092 7.892957 23 C 9.243466 7.657815 7.619680 7.538486 7.942979 24 C 8.369198 6.821623 6.595833 6.599880 6.886286 25 C 7.401460 5.630769 5.344811 5.240321 5.575396 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740128 3.584094 2.536407 3.621033 3.662578 28 C 4.397394 4.719193 3.806082 4.763614 4.651699 29 C 4.696389 5.076714 4.348454 5.118537 5.091574 30 C 4.358240 4.386371 3.844265 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221890 6.638354 7.639453 33 H 1.080373 2.860420 3.598937 4.874860 5.922969 34 H 4.404465 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162285 5.770420 5.884709 4.952553 5.661441 37 H 8.609423 6.547554 6.810294 6.305181 7.047562 38 H 10.073404 8.327020 8.544627 8.268863 8.869995 39 H 8.619484 7.278187 6.937797 7.076264 7.229382 40 H 6.861684 5.149955 4.633836 4.619383 4.804980 41 H 4.036901 3.830739 2.733548 3.865124 3.816585 42 H 5.526401 6.123677 5.431264 6.168389 6.054338 43 H 4.998188 5.062707 4.689753 5.088635 5.344593 44 H 2.719630 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080926 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761673 10.287689 6.766974 27 C 4.877200 7.243031 6.561265 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864806 8.754480 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219306 7.962840 12.722174 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764397 32 H 6.787048 7.986852 7.085088 8.883257 7.166554 33 H 5.739707 7.646844 7.230624 11.274897 8.085940 34 H 2.439525 4.188742 3.174145 7.094005 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659597 13.610902 9.864586 44 H 3.387162 5.160324 5.010084 9.858288 6.122573 45 H 2.569928 3.956490 3.547397 8.105396 4.479177 46 H 2.769311 4.791214 4.198038 8.597406 5.102100 47 H 2.685093 4.464684 4.392276 9.448347 5.588344 48 H 3.436944 5.698710 5.407162 10.257751 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025228 7.924654 6.718118 27 C 8.701717 9.608511 9.365062 8.151026 7.068824 28 C 10.081817 10.989898 10.723909 9.488899 8.429779 29 C 10.838660 11.845695 11.705924 10.526278 9.386623 30 C 10.316412 11.422373 11.444668 10.359966 9.132602 31 C 8.962950 10.091707 10.173521 9.140105 7.882077 32 H 7.934918 8.373571 8.096608 7.338540 6.842686 33 H 9.088289 10.046641 10.107726 9.217952 8.169360 34 H 5.104237 5.995064 5.838664 4.726278 3.538429 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055515 8.680460 7.413511 6.432211 42 H 11.915359 12.911647 12.743476 11.543392 10.425202 43 H 11.040860 12.198903 12.304751 11.266708 10.006850 44 H 7.076350 8.228540 8.539519 7.771695 6.543265 45 H 5.409790 6.502846 6.797647 6.086086 4.904919 46 H 6.455217 7.444988 7.325349 6.172369 4.940661 47 H 6.782785 7.941766 8.097611 7.136086 5.821962 48 H 7.837323 8.942435 8.944950 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611888 6.428137 7.187743 7.198976 33 H 3.166889 3.691597 4.096268 4.084712 3.606295 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308992 8.318702 9.600879 10.029837 9.215964 37 H 8.331248 9.142022 10.507912 11.150856 10.504444 38 H 10.045614 10.629539 12.012684 12.838457 12.368649 39 H 8.148557 8.190950 9.476249 10.606179 10.581263 40 H 5.904608 6.138654 7.477528 8.484039 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129331 5.423661 46 H 3.319628 3.649011 4.727629 5.433285 5.217084 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026278 4.983561 0.000000 35 H 2.828094 7.126638 4.779188 3.483164 0.000000 36 H 7.861196 8.797982 8.573818 5.229432 5.211595 37 H 9.129042 8.395999 9.261314 5.631983 6.806414 38 H 11.022543 9.126294 10.880912 7.017251 8.931434 39 H 9.437245 7.385001 9.495034 5.012501 8.081795 40 H 7.130526 6.481984 7.592257 2.756308 5.633058 41 H 3.363428 5.278303 4.255425 3.182953 4.521413 42 H 3.383810 7.965859 4.849049 6.933383 6.052600 43 H 2.132515 7.984652 4.102604 6.554029 4.562908 44 H 2.800509 5.158916 2.676934 3.644982 2.560711 45 H 4.099162 4.603028 3.783538 2.559560 3.028959 46 H 4.242056 7.415978 6.260366 2.653078 3.060131 47 H 4.428567 8.596704 6.840280 3.880968 2.513987 48 H 3.069159 7.887764 5.750833 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814541 10.098908 7.350814 5.456081 42 H 11.091098 12.233107 13.909602 11.582271 9.502351 43 H 9.723643 11.145094 13.113316 11.540820 9.239060 44 H 6.055973 7.086890 9.032288 8.286638 6.107821 45 H 4.864946 5.513079 7.318605 6.655957 4.598946 46 H 5.798743 6.885349 8.468922 6.399665 4.061943 47 H 5.351630 6.963109 8.869834 7.555795 5.164741 48 H 6.691868 8.110827 9.929624 8.105698 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490862 6.386953 6.050411 4.763257 4.411892 47 H 4.893541 6.869835 5.982838 4.908567 4.829299 48 H 3.558073 5.131262 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450370785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000101 0.000000737 0.000000284 2 9 0.000000353 0.000001150 0.000000679 3 9 -0.000000399 0.000000376 -0.000000100 4 8 -0.000000156 -0.000000034 -0.000000120 5 7 0.000000790 -0.000000207 0.000000447 6 7 0.000000658 -0.000000581 0.000000155 7 7 0.000001174 -0.000000530 0.000000455 8 7 -0.000000263 0.000000110 -0.000000090 9 7 -0.000000488 -0.000002130 -0.000001184 10 6 0.000000955 -0.000000811 0.000000233 11 6 0.000000848 -0.000000181 0.000000542 12 6 0.000000596 0.000000247 0.000000401 13 6 -0.000000002 0.000000333 0.000000153 14 6 -0.000000167 0.000000708 0.000000153 15 6 -0.000000652 0.000000850 -0.000000045 16 6 -0.000000014 0.000000419 0.000000172 17 6 -0.000000074 0.000000249 0.000000080 18 6 -0.000000124 -0.000000030 -0.000000214 19 6 -0.000000358 -0.000001844 -0.000000929 20 6 -0.000000232 -0.000000517 -0.000000325 21 6 -0.000000082 -0.000000696 -0.000000338 22 6 -0.000000185 -0.000001105 -0.000000533 23 6 -0.000000364 -0.000001346 -0.000000796 24 6 -0.000000486 -0.000001168 -0.000000810 25 6 -0.000000449 -0.000000751 -0.000000581 26 6 0.000000026 0.000000559 0.000000222 27 6 -0.000000202 0.000000372 0.000000038 28 6 -0.000000238 0.000000576 0.000000114 29 6 -0.000000046 0.000000955 0.000000352 30 6 0.000000131 0.000001155 0.000000558 31 6 0.000000176 0.000000942 0.000000486 32 1 0.000001047 -0.000001185 0.000000153 33 1 0.000000952 0.000000218 0.000000642 34 1 -0.000000188 -0.000000154 -0.000000150 35 1 -0.000000024 0.000000973 0.000000382 36 1 -0.000000040 0.000000272 0.000000101 37 1 0.000000080 -0.000000509 -0.000000147 38 1 -0.000000032 -0.000001257 -0.000000516 39 1 -0.000000645 -0.000001373 -0.000000963 40 1 -0.000000540 -0.000000619 -0.000000584 41 1 -0.000000323 0.000000065 -0.000000170 42 1 -0.000000087 0.000001106 0.000000396 43 1 0.000000266 0.000001458 0.000000754 44 1 0.000000671 0.000000469 0.000000601 45 1 0.000000534 0.000000048 0.000000338 46 1 -0.000000809 0.000000566 -0.000000260 47 1 -0.000000804 0.000001075 -0.000000048 48 1 -0.000000683 0.000001039 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 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 0.000000198 RMS 0.000000038 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= -6.37D-12 DEPred=-4.86D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00249 0.00299 0.00430 0.00596 Eigenvalues --- 0.00852 0.01009 0.01273 0.01572 0.01652 Eigenvalues --- 0.01836 0.01947 0.02113 0.02126 0.02127 Eigenvalues --- 0.02176 0.02189 0.02218 0.02226 0.02233 Eigenvalues --- 0.02238 0.02239 0.02264 0.02265 0.02286 Eigenvalues --- 0.02293 0.02303 0.02323 0.02340 0.02467 Eigenvalues --- 0.02523 0.02592 0.02827 0.03363 0.04361 Eigenvalues --- 0.04742 0.04962 0.05171 0.05424 0.05520 Eigenvalues --- 0.05607 0.06008 0.06749 0.07103 0.07240 Eigenvalues --- 0.07369 0.08391 0.08589 0.09571 0.12725 Eigenvalues --- 0.14773 0.15601 0.15796 0.15970 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16102 0.16216 0.17270 0.17418 Eigenvalues --- 0.18701 0.19365 0.21285 0.22026 0.22039 Eigenvalues --- 0.22615 0.23045 0.23222 0.23422 0.23683 Eigenvalues --- 0.24146 0.24539 0.24861 0.24927 0.24996 Eigenvalues --- 0.25065 0.25442 0.25810 0.26338 0.26572 Eigenvalues --- 0.28538 0.29228 0.29603 0.30277 0.31148 Eigenvalues --- 0.33000 0.33311 0.34036 0.34527 0.34650 Eigenvalues --- 0.34708 0.34910 0.34956 0.35192 0.35479 Eigenvalues --- 0.35533 0.35570 0.35594 0.35610 0.35693 Eigenvalues --- 0.35918 0.36004 0.36103 0.36316 0.37451 Eigenvalues --- 0.39213 0.40410 0.40824 0.42646 0.42771 Eigenvalues --- 0.43465 0.45013 0.45880 0.46110 0.46953 Eigenvalues --- 0.47064 0.47186 0.47400 0.47867 0.48225 Eigenvalues --- 0.48591 0.49333 0.49900 0.51810 0.52173 Eigenvalues --- 0.52712 0.53723 0.54378 0.55791 0.60064 Eigenvalues --- 0.66131 0.67093 1.30893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.46163132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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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0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.934115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926459 6.673988 2 9 0 -1.988322 10.819613 2.821630 3 9 0 2.368695 9.374724 -0.053922 4 8 0 1.084361 8.418115 4.470997 5 7 0 1.125694 11.198090 5.088915 6 7 0 2.144352 10.918950 5.933731 7 7 0 2.700489 12.625130 4.565932 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769640 4.254578 11.989588 10 6 0 3.060432 11.797964 5.581522 11 6 0 1.478401 12.214612 4.284377 12 6 0 -0.101723 10.427983 5.116296 13 6 0 -0.055005 9.191335 4.180186 14 6 0 -1.351358 8.339595 4.374188 15 6 0 -1.369563 7.118392 3.444118 16 6 0 -1.478635 7.879729 5.803598 17 6 0 -2.193956 7.228459 8.034309 18 6 0 -0.874665 7.012503 7.765519 19 6 0 2.985513 4.722272 11.278225 20 6 0 0.120905 6.429460 8.682176 21 6 0 -0.114469 6.371079 10.060132 22 6 0 0.818277 5.809769 10.914036 23 6 0 2.013884 5.301515 10.396977 24 6 0 2.264303 5.361375 9.023449 25 6 0 1.322286 5.921864 8.177761 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179540 9.294250 1.966892 28 6 0 1.284298 9.733448 0.659016 29 6 0 0.321850 10.524089 0.058196 30 6 0 -0.789949 10.885365 0.808467 31 6 0 -0.892050 10.445696 2.114860 32 1 0 4.019549 11.849474 6.077666 33 1 0 0.822109 12.620308 3.528138 34 1 0 0.911357 7.972162 5.323312 35 1 0 -2.207658 8.975383 4.141058 36 1 0 -2.744231 7.002615 8.934908 37 1 0 -1.027508 6.781858 10.475326 38 1 0 0.628975 5.770634 11.980292 39 1 0 3.191469 4.967064 8.624161 40 1 0 1.510924 5.962858 7.112284 41 1 0 1.954261 8.676508 2.399711 42 1 0 0.442376 10.846407 -0.968792 43 1 0 -1.578161 11.502474 0.394368 44 1 0 -0.929906 11.080875 4.842123 45 1 0 -0.239439 10.104759 6.147352 46 1 0 -0.487763 6.499153 3.616988 47 1 0 -2.260837 6.514982 3.627513 48 1 0 -1.377744 7.428458 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482512 3.870519 5.596293 2.848121 0.000000 6 N 5.978585 5.174363 6.187645 3.085020 1.352515 7 N 7.666086 5.318592 5.658469 4.507756 2.188592 8 N 2.551342 5.245511 7.415059 2.763648 4.375884 9 N 9.341927 12.661171 13.161484 9.004164 10.140123 10 C 7.255829 5.836445 6.173234 4.069583 2.084640 11 C 6.630215 4.012956 5.261029 3.821451 1.343503 12 C 4.118024 2.996351 5.826103 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697666 3.803866 5.594809 2.960659 5.057232 16 C 1.734487 4.218392 7.165717 2.938475 4.278414 17 C 1.718345 6.333301 9.531197 4.985964 5.954275 18 C 2.539999 6.338482 8.788807 4.082573 5.355817 19 C 8.187285 11.551216 12.265534 7.975712 9.148918 20 C 3.984752 7.620254 9.489285 4.755735 6.054829 21 C 4.699586 8.700384 10.838914 6.071736 7.039250 22 C 6.072198 9.922831 11.636529 6.956078 7.941067 23 C 6.758094 10.190826 11.222219 6.759767 7.983358 24 C 6.291535 9.291918 9.925549 5.608987 7.130514 25 C 4.977336 7.977231 8.987648 4.475263 6.117040 26 C 5.273793 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613972 2.350146 4.948672 5.138927 30 C 6.924442 2.343768 3.605938 4.797342 4.699971 31 C 5.611079 1.356890 4.059933 3.683567 3.671837 32 H 8.044507 6.910636 6.815136 4.792801 3.126712 33 H 6.809619 3.411770 5.075125 4.314648 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241526 35 H 2.847755 2.278197 6.220959 3.355115 4.117049 36 H 2.453565 7.246588 10.609806 6.048823 6.882586 37 H 4.423286 8.706646 11.363195 6.571856 7.290597 38 H 6.768760 10.780701 12.682207 7.975339 8.786073 39 H 7.115192 9.734060 9.767986 5.796415 7.455942 40 H 4.919352 7.364951 7.983176 3.631341 5.625840 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106261 43 H 7.360816 2.554630 4.506214 5.763784 5.426072 44 H 4.183487 2.295842 6.145158 3.359359 2.073676 45 H 3.538802 3.824922 6.766913 2.721650 2.044321 46 H 4.193413 4.642267 5.468440 2.623607 5.181681 47 H 3.433349 4.387888 6.569905 3.940016 5.961190 48 H 4.592859 3.471640 4.882131 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447064 6.433779 0.000000 9 N 9.150345 11.239213 7.628150 0.000000 10 C 1.317543 1.358377 5.740589 9.923152 0.000000 11 C 2.200591 1.319582 5.666458 11.312922 2.087823 12 C 2.440103 3.603158 3.364686 10.017012 3.477428 13 C 3.301022 4.419559 2.966891 9.999312 4.297000 14 C 4.615760 5.900851 2.476367 10.045213 5.734271 15 C 5.743693 6.938873 3.180569 10.374868 6.789090 16 C 4.730733 6.443271 1.300711 8.885527 6.000418 17 C 6.070673 8.069033 2.302828 7.749366 7.382759 18 C 5.265950 7.383811 1.381671 6.857002 6.569282 19 C 8.226177 10.372623 6.488060 1.157424 9.084242 20 C 5.639486 7.872995 2.467409 5.383526 6.861174 21 C 6.543133 8.787684 3.729531 4.825835 7.719393 22 C 7.257110 9.502121 4.874449 3.505135 8.325951 23 C 7.175873 9.386579 5.086506 2.591364 8.154000 24 C 6.359825 8.533572 4.254308 3.505570 7.342367 25 C 5.539163 7.738122 2.876187 4.826946 6.655085 26 C 4.021786 4.375267 4.426475 11.336557 4.656871 27 C 4.393896 4.490329 5.187812 11.513528 4.782457 28 C 5.474279 5.062748 6.533739 12.828749 5.625651 29 C 6.164360 5.512892 7.204709 13.912301 6.295214 30 C 5.905894 5.415578 6.681763 13.775873 6.200027 31 C 4.901783 4.864568 5.356421 12.552750 5.428489 32 H 2.098323 2.151024 6.363331 9.627862 1.081073 33 H 3.229524 2.146008 6.160074 12.258447 3.146860 34 H 3.252144 5.042294 1.918613 8.150426 4.395675 35 H 5.092261 6.131156 3.316609 10.936797 6.147737 36 H 6.945717 8.963571 3.345303 7.701513 8.242250 37 H 6.913921 9.108388 4.065495 5.629633 8.113069 38 H 8.084702 10.307668 5.830564 3.487448 9.120578 39 H 6.615119 8.680799 4.894462 3.488268 7.479038 40 H 5.133523 7.230826 2.532492 5.639868 6.228376 41 H 4.189746 4.565193 4.939099 10.715167 4.592496 42 H 7.109629 6.236674 8.277317 14.914507 7.118027 43 H 6.699414 6.080226 7.437635 14.682646 6.964943 44 H 3.266326 3.954842 4.073386 10.943962 4.121131 45 H 2.528043 4.182863 2.756404 9.188529 3.751834 46 H 5.641802 6.970871 3.005484 9.657331 6.672816 47 H 6.642233 7.926493 3.474443 10.554638 7.748804 48 H 6.090219 6.952534 4.187048 11.338849 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976890 2.526361 1.506948 2.481668 17 C 7.239470 4.809282 4.825170 3.916770 4.664932 18 C 6.687093 4.391051 4.274783 3.672811 4.350936 19 C 10.359559 8.947376 8.921852 8.919597 9.278001 20 C 7.392659 5.362206 5.284582 4.937098 5.489387 21 C 8.369197 6.395322 6.521591 6.142875 6.775350 22 C 9.241762 7.469143 7.585668 7.340093 7.892960 23 C 9.243459 7.657811 7.619678 7.538486 7.942984 24 C 8.369188 6.821616 6.595830 6.599881 6.886292 25 C 7.401452 5.630762 5.344809 5.240321 5.575402 26 C 3.313431 2.515640 1.525462 2.537343 2.997909 27 C 3.740129 3.584094 2.536407 3.621033 3.662578 28 C 4.397396 4.719193 3.806082 4.763613 4.651698 29 C 4.696390 5.076714 4.348454 5.118537 5.091573 30 C 4.358240 4.386371 3.844265 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638354 7.639453 33 H 1.080373 2.860420 3.598938 4.874861 5.922970 34 H 4.404464 2.664629 1.930538 2.481073 3.076181 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162290 5.770424 5.884710 4.952553 5.661439 37 H 8.609428 6.547557 6.810296 6.305181 7.047562 38 H 10.073405 8.327020 8.544628 8.268863 8.869998 39 H 8.619471 7.278178 6.937793 7.076264 7.229389 40 H 6.861672 5.149946 4.633832 4.619384 4.804987 41 H 4.036903 3.830740 2.733548 3.865124 3.816584 42 H 5.526402 6.123677 5.431264 6.168389 6.054337 43 H 4.998188 5.062707 4.689753 5.088635 5.344593 44 H 2.719629 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080927 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753895 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761673 10.287688 6.766973 27 C 4.877200 7.243032 6.561265 10.529266 7.377178 28 C 6.126729 8.530427 7.909934 11.864806 8.754480 29 C 6.576019 8.989373 8.553696 12.909114 9.548790 30 C 5.870220 8.219307 7.962840 12.722173 9.092857 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787049 7.986857 7.085088 8.883246 7.166551 33 H 5.739707 7.646847 7.230624 11.274890 8.085938 34 H 2.439525 4.188743 3.174145 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773816 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511065 8.775826 8.659597 13.610900 9.864586 44 H 3.387163 5.160328 5.010084 9.858283 6.122570 45 H 2.569928 3.956494 3.547397 8.105390 4.479174 46 H 2.769311 4.791212 4.198040 8.597413 5.102104 47 H 2.685092 4.464681 4.392277 9.448354 5.588347 48 H 3.436944 5.698709 5.407163 10.257757 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070348 9.025227 7.924652 6.718116 27 C 8.701719 9.608512 9.365062 8.151025 7.068822 28 C 10.081818 10.989899 10.723909 9.488898 8.429777 29 C 10.838661 11.845696 11.705923 10.526276 9.386622 30 C 10.316412 11.422373 11.444667 10.359964 9.132600 31 C 8.962950 10.091707 10.173520 9.140103 7.882075 32 H 7.934920 8.373570 8.096599 7.338525 6.842674 33 H 9.088289 10.046639 10.107721 9.217943 8.169353 34 H 5.104238 5.995065 5.838664 4.726276 3.538427 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055517 8.680460 7.413510 6.432209 42 H 11.915360 12.911648 12.743476 11.543391 10.425200 43 H 11.040861 12.198903 12.304750 11.266706 10.006848 44 H 7.076350 8.228538 8.539514 7.771688 6.543259 45 H 5.409791 6.502845 6.797642 6.086078 4.904912 46 H 6.455219 7.444992 7.325355 6.172376 4.940667 47 H 6.782786 7.941769 8.097616 7.136093 5.821969 48 H 7.837325 8.942438 8.944954 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625056 5.611888 6.428136 7.187742 7.198975 33 H 3.166891 3.691600 4.096272 4.084714 3.606296 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308993 8.318702 9.600880 10.029837 9.215965 37 H 8.331250 9.142024 10.507915 11.150858 10.504445 38 H 10.045616 10.629541 12.012686 12.838458 12.368650 39 H 8.148554 8.190947 9.476247 10.606177 10.581260 40 H 5.904604 6.138651 7.477525 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649010 4.727627 5.433284 5.217084 47 H 4.007774 4.724212 5.633691 5.956780 5.404700 48 H 2.671909 3.194784 3.927235 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026277 4.983561 0.000000 35 H 2.828095 7.126638 4.779188 3.483164 0.000000 36 H 7.861198 8.797989 8.573822 5.229433 5.211595 37 H 9.129044 8.396007 9.261318 5.631986 6.806413 38 H 11.022543 9.126296 10.880912 7.017253 8.931433 39 H 9.437242 7.384979 9.495023 5.012497 8.081795 40 H 7.130523 6.481966 7.592247 2.756302 5.633058 41 H 3.363428 5.278303 4.255429 3.182953 4.521413 42 H 3.383810 7.965858 4.849052 6.933383 6.052601 43 H 2.132515 7.984651 4.102605 6.554029 4.562909 44 H 2.800509 5.158916 2.676932 3.644981 2.560711 45 H 4.099162 4.603029 3.783537 2.559559 3.028959 46 H 4.242055 7.415978 6.260367 2.653080 3.060131 47 H 4.428567 8.596703 6.840281 3.880969 2.513987 48 H 3.069159 7.887763 5.750834 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814544 10.098911 7.350812 5.456078 42 H 11.091099 12.233109 13.909603 11.582269 9.502349 43 H 9.723645 11.145095 13.113316 11.540817 9.239058 44 H 6.055978 7.086893 9.032287 8.286629 6.107813 45 H 4.864951 5.513083 7.318604 6.655946 4.598936 46 H 5.798741 6.885350 8.468925 6.399674 4.061952 47 H 5.351626 6.963108 8.869835 7.555805 5.164751 48 H 6.691865 8.110827 9.929626 8.105705 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490861 6.386951 6.050410 4.763257 4.411893 47 H 4.893540 6.869834 5.982838 4.908567 4.829299 48 H 3.558073 5.131262 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450660922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000003 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3551. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3551. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 0.000000812 0.000000304 2 9 0.000000347 0.000001133 0.000000666 3 9 -0.000000391 0.000000394 -0.000000089 4 8 -0.000000136 -0.000000010 -0.000000116 5 7 0.000000788 -0.000000263 0.000000478 6 7 0.000000534 -0.000000487 0.000000062 7 7 0.000001251 -0.000000458 0.000000471 8 7 -0.000000339 0.000000009 -0.000000057 9 7 -0.000000529 -0.000002150 -0.000001220 10 6 0.000000994 -0.000000809 0.000000279 11 6 0.000000838 -0.000000326 0.000000574 12 6 0.000000644 0.000000271 0.000000397 13 6 -0.000000018 0.000000371 0.000000148 14 6 -0.000000214 0.000000660 0.000000113 15 6 -0.000000634 0.000000862 -0.000000045 16 6 0.000000068 0.000000389 0.000000222 17 6 -0.000000080 0.000000303 0.000000142 18 6 -0.000000040 0.000000006 -0.000000397 19 6 -0.000000262 -0.000001869 -0.000000845 20 6 -0.000000234 -0.000000524 -0.000000283 21 6 -0.000000072 -0.000000634 -0.000000372 22 6 -0.000000206 -0.000001053 -0.000000505 23 6 -0.000000398 -0.000001343 -0.000000816 24 6 -0.000000501 -0.000001220 -0.000000879 25 6 -0.000000484 -0.000000774 -0.000000585 26 6 0.000000016 0.000000548 0.000000229 27 6 -0.000000194 0.000000396 0.000000039 28 6 -0.000000231 0.000000572 0.000000124 29 6 -0.000000055 0.000000954 0.000000353 30 6 0.000000125 0.000001136 0.000000542 31 6 0.000000169 0.000000934 0.000000505 32 1 0.000001050 -0.000001164 0.000000157 33 1 0.000000948 0.000000222 0.000000612 34 1 -0.000000179 -0.000000179 -0.000000127 35 1 -0.000000033 0.000000968 0.000000381 36 1 -0.000000042 0.000000289 0.000000111 37 1 0.000000108 -0.000000470 -0.000000140 38 1 -0.000000009 -0.000001227 -0.000000501 39 1 -0.000000661 -0.000001425 -0.000000961 40 1 -0.000000559 -0.000000650 -0.000000578 41 1 -0.000000309 0.000000081 -0.000000163 42 1 -0.000000088 0.000001104 0.000000396 43 1 0.000000258 0.000001443 0.000000747 44 1 0.000000658 0.000000462 0.000000602 45 1 0.000000535 0.000000042 0.000000325 46 1 -0.000000811 0.000000565 -0.000000259 47 1 -0.000000806 0.000001074 -0.000000046 48 1 -0.000000681 0.000001036 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 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 0.000000300 RMS 0.000000065 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= 3.64D-12 DEPred=-3.93D-12 R=-9.25D-01 Trust test=-9.25D-01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00252 0.00322 0.00429 0.00470 Eigenvalues --- 0.00852 0.00986 0.01303 0.01539 0.01659 Eigenvalues --- 0.01835 0.01955 0.02087 0.02126 0.02128 Eigenvalues --- 0.02177 0.02189 0.02219 0.02226 0.02233 Eigenvalues --- 0.02237 0.02244 0.02262 0.02265 0.02281 Eigenvalues --- 0.02292 0.02299 0.02321 0.02340 0.02460 Eigenvalues --- 0.02521 0.02669 0.02833 0.03401 0.04378 Eigenvalues --- 0.04734 0.04995 0.05175 0.05457 0.05530 Eigenvalues --- 0.05610 0.06005 0.06756 0.07094 0.07125 Eigenvalues --- 0.07419 0.08542 0.08601 0.09581 0.12737 Eigenvalues --- 0.14938 0.15739 0.15831 0.15968 0.15984 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16012 Eigenvalues --- 0.16028 0.16115 0.16228 0.17409 0.17447 Eigenvalues --- 0.18824 0.19407 0.21058 0.22024 0.22163 Eigenvalues --- 0.22447 0.23038 0.23320 0.23407 0.23674 Eigenvalues --- 0.24147 0.24514 0.24841 0.24931 0.24997 Eigenvalues --- 0.25183 0.25290 0.25796 0.26380 0.27072 Eigenvalues --- 0.28468 0.29340 0.29581 0.30287 0.31196 Eigenvalues --- 0.32988 0.33382 0.34061 0.34533 0.34656 Eigenvalues --- 0.34711 0.34945 0.35039 0.35314 0.35483 Eigenvalues --- 0.35538 0.35573 0.35604 0.35621 0.35694 Eigenvalues --- 0.35960 0.36034 0.36111 0.36318 0.37425 Eigenvalues --- 0.39493 0.40512 0.40877 0.42707 0.42813 Eigenvalues --- 0.43462 0.45008 0.46109 0.46137 0.46975 Eigenvalues --- 0.47077 0.47304 0.47492 0.47837 0.48256 Eigenvalues --- 0.48592 0.49243 0.50212 0.51804 0.52648 Eigenvalues --- 0.52777 0.53933 0.54601 0.55802 0.60075 Eigenvalues --- 0.66352 0.67085 1.30912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.04055103D-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= 2.26571896D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89024 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12239 A80 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00002 0.00002 3.11345 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00002 0.00002 1.27262 D6 -0.83468 0.00000 0.00000 0.00002 0.00002 -0.83466 D7 -2.93359 -0.00000 0.00000 0.00002 0.00002 -2.93357 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 -0.00000 0.00000 0.00001 0.00001 -3.11632 D13 0.03444 -0.00000 0.00000 0.00001 0.00001 0.03445 D14 -1.55817 -0.00000 0.00000 -0.00002 -0.00002 -1.55820 D15 2.58269 -0.00000 0.00000 -0.00002 -0.00002 2.58267 D16 0.54315 -0.00000 0.00000 -0.00002 -0.00002 0.54313 D17 1.55404 -0.00000 0.00000 -0.00003 -0.00003 1.55401 D18 -0.58829 -0.00000 0.00000 -0.00003 -0.00003 -0.58832 D19 -2.62782 -0.00000 0.00000 -0.00003 -0.00003 -2.62785 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12023 -0.00000 0.00000 -0.00002 -0.00002 -3.12025 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D30 0.92809 -0.00000 0.00000 -0.00001 -0.00001 0.92808 D31 3.04306 -0.00000 0.00000 -0.00001 -0.00001 3.04305 D32 -1.12151 -0.00000 0.00000 -0.00001 -0.00001 -1.12153 D33 3.05367 -0.00000 0.00000 -0.00001 -0.00001 3.05366 D34 -1.11454 0.00000 0.00000 -0.00001 -0.00001 -1.11456 D35 1.00407 0.00000 0.00000 -0.00001 -0.00001 1.00405 D36 -1.13926 -0.00000 0.00000 -0.00001 -0.00001 -1.13926 D37 0.97571 -0.00000 0.00000 -0.00001 -0.00001 0.97570 D38 3.09432 -0.00000 0.00000 -0.00001 -0.00001 3.09431 D39 -1.05559 -0.00000 0.00000 0.00000 0.00000 -1.05559 D40 1.07429 -0.00000 0.00000 0.00000 0.00000 1.07429 D41 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D42 3.11829 -0.00000 0.00000 0.00000 0.00000 3.11830 D43 -1.03501 -0.00000 0.00000 0.00000 0.00000 -1.03501 D44 1.03045 -0.00000 0.00000 0.00000 0.00000 1.03045 D45 1.00805 -0.00000 0.00000 0.00000 0.00000 1.00805 D46 3.13793 0.00000 0.00000 0.00000 0.00000 3.13794 D47 -1.07980 -0.00000 0.00000 0.00000 0.00000 -1.07979 D48 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D49 -3.13609 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D50 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 D51 -1.05845 0.00000 0.00000 0.00000 0.00000 -1.05844 D52 -2.10655 -0.00000 0.00000 -0.00000 -0.00000 -2.10655 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00383 -0.00000 0.00000 0.00001 0.00001 1.00384 D55 3.09783 -0.00000 0.00000 0.00001 0.00001 3.09783 D56 -1.09492 -0.00000 0.00000 0.00001 0.00001 -1.09491 D57 -1.14017 0.00000 0.00000 0.00001 0.00001 -1.14016 D58 0.95383 0.00000 0.00000 0.00001 0.00001 0.95384 D59 3.04427 0.00000 0.00000 0.00001 0.00001 3.04428 D60 3.08046 -0.00000 0.00000 0.00001 0.00001 3.08047 D61 -1.10873 -0.00000 0.00000 0.00001 0.00001 -1.10872 D62 0.98171 -0.00000 0.00000 0.00000 0.00000 0.98172 D63 2.38695 -0.00000 0.00000 -0.00006 -0.00006 2.38688 D64 -0.78605 -0.00000 0.00000 -0.00004 -0.00004 -0.78609 D65 -1.74329 -0.00000 0.00000 -0.00006 -0.00006 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0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 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 0.000374 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.180042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978171 7.926524 6.674009 2 9 0 -1.988342 10.819575 2.821607 3 9 0 2.368726 9.374758 -0.053905 4 8 0 1.084370 8.418143 4.471012 5 7 0 1.125656 11.198114 5.088924 6 7 0 2.144289 10.919002 5.933780 7 7 0 2.700461 12.625148 4.565952 8 7 0 -0.492532 7.381459 6.490030 9 7 0 3.769626 4.254496 11.989555 10 6 0 3.060375 11.798012 5.581578 11 6 0 1.478385 12.214615 4.284368 12 6 0 -0.101754 10.427995 5.116286 13 6 0 -0.055006 9.191343 4.180184 14 6 0 -1.351348 8.339582 4.374182 15 6 0 -1.369523 7.118372 3.444123 16 6 0 -1.478627 7.879729 5.803596 17 6 0 -2.193932 7.228525 8.034331 18 6 0 -0.874652 7.012522 7.765523 19 6 0 2.985503 4.722208 11.278199 20 6 0 0.120914 6.429461 8.682173 21 6 0 -0.114417 6.371157 10.060139 22 6 0 0.818325 5.809828 10.914037 23 6 0 2.013881 5.301474 10.396959 24 6 0 2.264256 5.361256 9.023420 25 6 0 1.322246 5.921768 8.177739 26 6 0 0.070375 9.649148 2.730451 27 6 0 1.179556 9.294268 1.966900 28 6 0 1.284316 9.733463 0.659022 29 6 0 0.321857 10.524082 0.058191 30 6 0 -0.789955 10.885340 0.808451 31 6 0 -0.892058 10.445675 2.114846 32 1 0 4.019476 11.849543 6.077752 33 1 0 0.822116 12.620287 3.528096 34 1 0 0.911360 7.972178 5.323319 35 1 0 -2.207655 8.975355 4.141038 36 1 0 -2.744198 7.002713 8.934943 37 1 0 -1.027415 6.782015 10.475346 38 1 0 0.629058 5.770755 11.980301 39 1 0 3.191382 4.966866 8.624118 40 1 0 1.510848 5.962702 7.112253 41 1 0 1.954286 8.676545 2.399727 42 1 0 0.442383 10.846398 -0.968798 43 1 0 -1.578176 11.502432 0.394344 44 1 0 -0.929939 11.080876 4.842093 45 1 0 -0.239484 10.104777 6.147341 46 1 0 -0.487718 6.499145 3.617009 47 1 0 -2.260792 6.514952 3.627510 48 1 0 -1.377693 7.428429 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918385 0.000000 3 F 8.715017 5.416650 0.000000 4 O 4.647486 4.234261 4.799954 0.000000 5 N 5.482444 3.870529 5.596297 2.848115 0.000000 6 N 5.978499 5.174373 6.187684 3.085030 1.352516 7 N 7.666018 5.318619 5.658459 4.507732 2.188592 8 N 2.551342 5.245514 7.415061 2.763651 4.375898 9 N 9.341926 12.661190 13.161480 9.004169 10.140174 10 C 7.255747 5.836465 6.173265 4.069578 2.084640 11 C 6.630158 4.012979 5.260999 3.821424 1.343503 12 C 4.117965 2.996347 5.826101 2.421317 1.449265 13 C 4.045222 2.869610 4.882175 1.407337 2.499380 14 C 2.847170 2.994431 5.875244 2.438907 3.849365 15 C 3.697705 3.803863 5.594818 2.960658 5.057231 16 C 1.734486 4.218384 7.165720 2.938473 4.278402 17 C 1.718345 6.333277 9.531197 4.985950 5.954219 18 C 2.539999 6.338475 8.788806 4.082565 5.355800 19 C 8.187284 11.551233 12.265530 7.975716 9.148964 20 C 3.984752 7.620256 9.489283 4.755731 6.054833 21 C 4.699588 8.700366 10.838889 6.071704 7.039196 22 C 6.072201 9.922821 11.636504 6.956052 7.941035 23 C 6.758093 10.190838 11.222215 6.759768 7.983392 24 C 6.291531 9.291949 9.925570 5.609020 7.130609 25 C 4.977332 7.977259 8.987671 4.475299 6.117129 26 C 5.273776 2.369921 3.620821 2.360744 3.012525 27 C 6.427619 3.618378 2.346115 2.654663 3.657126 28 C 7.590381 4.070220 1.346433 4.037488 4.668448 29 C 7.836232 3.613973 2.350146 4.948676 5.138938 30 C 6.924424 2.343768 3.605937 4.797344 4.699983 31 C 5.611057 1.356890 4.059933 3.683568 3.671849 32 H 8.044418 6.910657 6.815185 4.792803 3.126713 33 H 6.809578 3.411797 5.075055 4.314612 2.133282 34 H 4.117633 4.772264 5.745057 0.977366 3.241532 35 H 2.847751 2.278189 6.220959 3.355116 4.117051 36 H 2.453567 7.246560 10.609806 6.048806 6.882516 37 H 4.423292 8.706607 11.363152 6.571802 7.290487 38 H 6.768765 10.780680 12.682169 7.975299 8.786007 39 H 7.115187 9.734109 9.768027 5.796473 7.456090 40 H 4.919343 7.364997 7.983226 3.631422 5.625991 41 H 6.569714 4.507202 2.584487 2.261359 3.778454 42 H 8.867827 4.502923 2.591052 5.991669 6.106272 43 H 7.360795 2.554630 4.506213 5.763785 5.426085 44 H 4.183433 2.295835 6.145147 3.359359 2.073678 45 H 3.538725 3.824912 6.766915 2.721654 2.044319 46 H 4.193449 4.642268 5.468458 2.623611 5.181682 47 H 3.433413 4.387880 6.569912 3.940018 5.961189 48 H 4.592896 3.471641 4.882134 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447071 6.433782 0.000000 9 N 9.150398 11.239254 7.628150 0.000000 10 C 1.317543 1.358377 5.740589 9.923197 0.000000 11 C 2.200591 1.319582 5.666467 11.312966 2.087823 12 C 2.440101 3.603160 3.364708 10.017062 3.477428 13 C 3.301030 4.419551 2.966900 9.999328 4.297002 14 C 4.615758 5.900848 2.476364 10.045209 5.734269 15 C 5.743697 6.938865 3.180547 10.374828 6.789090 16 C 4.730712 6.443255 1.300711 8.885526 6.000397 17 C 6.070592 8.068970 2.302828 7.749366 7.382679 18 C 5.265915 7.383783 1.381670 6.857002 6.569243 19 C 8.226221 10.372655 6.488059 1.157424 9.084278 20 C 5.639475 7.872984 2.467409 5.383526 6.861156 21 C 6.543048 8.787607 3.729525 4.825836 7.719298 22 C 7.257052 9.502064 4.874444 3.505136 8.325879 23 C 7.175904 9.386599 5.086505 2.591364 8.154021 24 C 6.359937 8.533664 4.254311 3.505570 7.342472 25 C 5.539265 7.738203 2.876192 4.826946 6.655178 26 C 4.021811 4.375270 4.426479 11.336567 4.656891 27 C 4.393929 4.490321 5.187815 11.513531 4.782479 28 C 5.474315 5.062747 6.533740 12.828750 5.625682 29 C 6.164395 5.512907 7.204711 13.912307 6.295251 30 C 5.905922 5.415602 6.681765 13.775884 6.200061 31 C 4.901805 4.864588 5.356424 12.552764 5.428515 32 H 2.098324 2.151023 6.363329 9.627907 1.081073 33 H 3.229524 2.146008 6.160086 12.258489 3.146860 34 H 3.252160 5.042283 1.918613 8.150433 4.395676 35 H 5.092259 6.131162 3.316613 10.936802 6.147739 36 H 6.945617 8.963491 3.345303 7.701510 8.242149 37 H 6.913768 9.108249 4.065486 5.629634 8.112904 38 H 8.084602 10.307570 5.830558 3.487448 9.120460 39 H 6.615303 8.680955 4.894467 3.488267 7.479222 40 H 5.133707 7.230976 2.532501 5.639869 6.228550 41 H 4.189778 4.565169 4.939103 10.715166 4.592511 42 H 7.109665 6.236691 8.277318 14.914511 7.118067 43 H 6.699440 6.080259 7.437636 14.682660 6.964979 44 H 3.266322 3.954849 4.073415 10.944021 4.121132 45 H 2.528031 4.182863 2.756434 9.188592 3.751826 46 H 5.641810 6.970860 3.005454 9.657275 6.672817 47 H 6.642234 7.926487 3.474421 10.554592 7.748801 48 H 6.090227 6.952529 4.187028 11.338805 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391506 1.551703 0.000000 14 C 4.799097 2.544341 1.563212 0.000000 15 C 5.898159 3.918797 2.562606 1.535153 0.000000 16 C 5.462893 2.976883 2.526359 1.506947 2.481669 17 C 7.239421 4.809241 4.825153 3.916770 4.664953 18 C 6.687076 4.391046 4.274779 3.672808 4.350931 19 C 10.359597 8.947422 8.921866 8.919593 9.277963 20 C 7.392659 5.362221 5.284585 4.937095 5.489368 21 C 8.369142 6.395294 6.521568 6.142866 6.775344 22 C 9.241725 7.469133 7.585653 7.340085 7.892945 23 C 9.243486 7.657849 7.619689 7.538482 7.942950 24 C 8.369273 6.821697 6.595868 6.599881 6.886243 25 C 7.401530 5.630840 5.344847 5.240322 5.575357 26 C 3.313422 2.515639 1.525461 2.537343 2.997910 27 C 3.740104 3.584093 2.536408 3.621036 3.662583 28 C 4.397375 4.719191 3.806082 4.763616 4.651704 29 C 4.696385 5.076711 4.348453 5.118538 5.091578 30 C 4.358249 4.386368 3.844263 4.417067 4.633866 31 C 3.668102 3.103793 2.557269 3.122687 3.614678 32 H 3.131557 4.464275 5.221896 6.638352 7.639456 33 H 1.080373 2.860424 3.598919 4.874858 5.922955 34 H 4.404453 2.664639 1.930540 2.481067 3.076165 35 H 4.909199 2.737899 2.163812 1.091708 2.153263 36 H 8.162228 5.770374 5.884691 4.952554 5.661467 37 H 8.609319 6.547484 6.810250 6.305169 7.047572 38 H 10.073335 8.326985 8.544600 8.268853 8.869990 39 H 8.619608 7.278294 6.937852 7.076267 7.229327 40 H 6.861807 5.150069 4.633902 4.619389 4.804923 41 H 4.036866 3.830740 2.733550 3.865129 3.816591 42 H 5.526397 6.123674 5.431263 6.168390 6.054342 43 H 4.998206 5.062704 4.689751 5.088633 5.344593 44 H 2.719640 1.089644 2.184941 2.812689 4.224808 45 H 3.297447 1.089273 2.176718 2.737928 4.183658 46 H 6.080915 4.222874 2.784302 2.169418 1.091289 47 H 6.848289 4.710606 3.511981 2.171148 1.091836 48 H 5.884174 4.244410 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228450 1.363604 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717523 3.027104 2.500914 3.716478 1.399132 22 C 5.973030 4.402170 3.771709 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542485 4.933601 3.763207 2.452063 2.418972 25 C 4.161137 3.753890 2.487173 3.717287 1.398358 26 C 3.869686 6.254410 5.761668 10.287697 6.766974 27 C 4.877201 7.243026 6.561262 10.529268 7.377177 28 C 6.126730 8.530422 7.909931 11.864807 8.754478 29 C 6.576018 8.989366 8.553692 12.909119 9.548788 30 C 5.870216 8.219293 7.962835 12.722182 9.092856 31 C 4.531558 6.861868 6.611882 11.478702 7.764397 32 H 6.787025 7.986767 7.085042 8.883280 7.166525 33 H 5.739703 7.646815 7.230617 11.274928 8.085945 34 H 2.439518 4.188728 3.174135 7.094010 3.779772 35 H 2.120372 4.267240 4.332032 9.797818 5.703133 36 H 3.489436 1.079299 2.205186 6.597047 2.932811 37 H 4.820147 2.742022 2.723896 4.581582 2.158338 38 H 6.858702 5.066068 4.644081 2.673057 3.401434 39 H 6.184585 5.870652 4.631903 2.673274 3.401518 40 H 3.784777 4.022179 2.686911 4.590048 2.148122 41 H 4.899604 7.145154 6.289962 9.773815 6.919520 42 H 7.639157 10.054625 9.629203 13.927028 10.618565 43 H 6.511059 8.775810 8.659591 13.610912 9.864586 44 H 3.387165 5.160298 5.010090 9.858338 6.122595 45 H 2.569917 3.956440 3.547392 8.105449 4.479197 46 H 2.769310 4.791231 4.198028 8.597361 5.102076 47 H 2.685098 4.464721 4.392279 9.448312 5.588332 48 H 3.436945 5.698728 5.407157 10.257716 6.537261 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031420 9.070330 9.025233 7.924682 6.718147 27 C 8.701693 9.608490 9.365063 8.151051 7.068851 28 C 10.081793 10.989877 10.723908 9.488921 8.429802 29 C 10.838639 11.845677 11.705926 10.526301 9.386647 30 C 10.316391 11.422358 11.444673 10.359991 9.132626 31 C 8.962929 10.091692 10.173528 9.140132 7.882103 32 H 7.934808 8.373481 8.096615 7.338639 6.842771 33 H 9.088250 10.046616 10.107749 9.218019 8.169423 34 H 5.104209 5.995043 5.838667 4.726307 3.538463 35 H 6.797004 8.065398 8.393767 7.543033 6.170864 36 H 2.929280 4.246335 5.260325 5.271320 4.275251 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144822 1.083636 2.155210 3.403632 3.868177 39 H 3.868139 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388150 2.140542 1.082824 41 H 8.262944 9.055493 8.680459 7.413536 6.432238 42 H 11.915337 12.911628 12.743478 11.543414 10.425224 43 H 11.040841 12.198890 12.304758 11.266733 10.006873 44 H 7.076336 8.228541 8.539561 7.771771 6.543338 45 H 5.409764 6.502841 6.797692 6.086175 4.905006 46 H 6.455204 7.444966 7.325308 6.172311 4.940607 47 H 6.782796 7.941765 8.097579 7.136029 5.821908 48 H 7.837316 8.942420 8.944919 7.838012 6.554860 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713535 2.389470 1.382171 32 H 5.625082 5.611923 6.428182 7.187791 7.199017 33 H 3.166862 3.691543 4.096213 4.084675 3.606284 34 H 3.200383 3.617375 4.999689 5.880587 5.636046 35 H 2.762820 4.037546 4.989290 5.046446 4.094392 36 H 7.308978 8.318695 9.600874 10.029828 9.215949 37 H 8.331206 9.141980 10.507871 11.150817 10.504405 38 H 10.045585 10.629506 12.012651 12.838427 12.368622 39 H 8.148604 8.190995 9.476291 10.606221 10.581305 40 H 5.904662 6.138709 7.477576 8.484084 8.322498 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740348 3.988568 4.921029 4.976217 4.040804 45 H 3.461033 4.488506 5.708019 6.129329 5.423656 46 H 3.319635 3.649024 4.727643 5.433297 5.217092 47 H 4.007773 4.724216 5.633695 5.956781 5.404697 48 H 2.671907 3.194784 3.927237 4.236248 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465186 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434501 5.026282 4.983543 0.000000 35 H 2.828089 7.126639 4.779199 3.483161 0.000000 36 H 7.861179 8.797874 8.573781 5.229416 5.211595 37 H 9.129002 8.395819 9.261234 5.631937 6.806407 38 H 11.022517 9.126154 10.880861 7.017219 8.931431 39 H 9.437290 7.385185 9.495141 5.012551 8.081807 40 H 7.130573 6.482153 7.592362 2.756386 5.633069 41 H 3.363428 5.278332 4.255364 3.182957 4.521416 42 H 3.383811 7.965912 4.849014 6.933384 6.052597 43 H 2.132516 7.984693 4.102610 6.554028 4.562902 44 H 2.800499 5.158915 2.676951 3.644992 2.560715 45 H 4.099156 4.603020 3.783547 2.559577 3.028952 46 H 4.242061 7.415983 6.260347 2.653062 3.060132 47 H 4.428563 8.596704 6.840272 3.880957 2.513985 48 H 3.069159 7.887773 5.750816 3.754128 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317087 0.000000 38 H 4.708586 2.455899 0.000000 39 H 6.282706 4.951773 4.298338 0.000000 40 H 4.744390 4.292370 4.950989 2.470146 0.000000 41 H 8.221101 8.814499 10.098873 7.350861 5.456141 42 H 11.091091 12.233068 13.909571 11.582311 9.502394 43 H 9.723627 11.145057 13.113292 11.540862 9.239101 44 H 6.055937 7.086836 9.032269 8.286743 6.107927 45 H 4.864886 5.513004 7.318575 6.656079 4.599076 46 H 5.798767 6.885352 8.468908 6.399593 4.061867 47 H 5.351676 6.963146 8.869847 7.555717 5.164657 48 H 6.691893 8.110832 9.929615 8.105644 5.719886 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975341 4.514465 0.000000 45 H 4.571332 7.187098 6.069804 1.770077 0.000000 46 H 3.490878 6.386965 6.050417 4.763261 4.411891 47 H 4.893548 6.869835 5.982833 4.908569 4.829294 48 H 3.558073 5.131265 4.544442 4.417569 4.745169 46 47 48 46 H 0.000000 47 H 1.773175 0.000000 48 H 1.772523 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298763 0.0724516 0.0654917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454547063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000004 0.000028 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2409 2206. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000256 0.000000618 0.000000269 2 9 -0.000000036 0.000001334 0.000000654 3 9 -0.000000607 0.000000402 0.000000060 4 8 -0.000000381 0.000000475 -0.000000560 5 7 0.000000743 -0.000001144 0.000000682 6 7 0.000000581 -0.000000606 0.000000245 7 7 0.000001088 -0.000000640 0.000000739 8 7 -0.000000002 -0.000000028 -0.000000467 9 7 -0.000000140 -0.000002335 -0.000000850 10 6 0.000001228 -0.000000406 -0.000000166 11 6 0.000000732 0.000000266 0.000000208 12 6 0.000000836 0.000001272 0.000000397 13 6 0.000000026 -0.000000696 0.000000562 14 6 -0.000000150 0.000000921 -0.000000187 15 6 -0.000000881 0.000000436 -0.000000286 16 6 -0.000000079 0.000000989 0.000000368 17 6 0.000000332 0.000000169 0.000000074 18 6 -0.000000467 -0.000000018 0.000000451 19 6 -0.000001090 -0.000001391 -0.000001649 20 6 -0.000000311 -0.000000521 -0.000000736 21 6 0.000000071 -0.000000713 0.000000018 22 6 -0.000000376 -0.000001102 -0.000000499 23 6 0.000000057 -0.000001556 -0.000000647 24 6 -0.000000420 -0.000001183 -0.000000658 25 6 -0.000000544 -0.000000782 -0.000000519 26 6 0.000000521 0.000000560 0.000000125 27 6 -0.000000571 0.000000403 0.000000395 28 6 0.000000027 0.000000654 -0.000000435 29 6 -0.000000012 0.000000831 0.000000639 30 6 -0.000000121 0.000001241 0.000000618 31 6 0.000000573 0.000000914 0.000000041 32 1 0.000000988 -0.000001374 0.000000197 33 1 0.000001004 0.000000137 0.000000742 34 1 -0.000000152 -0.000000241 -0.000000038 35 1 0.000000086 0.000000767 0.000000588 36 1 -0.000000141 0.000000238 0.000000047 37 1 0.000000031 -0.000000507 -0.000000151 38 1 -0.000000088 -0.000001253 -0.000000619 39 1 -0.000000660 -0.000001303 -0.000001000 40 1 -0.000000444 -0.000000586 -0.000000643 41 1 -0.000000306 -0.000000017 -0.000000061 42 1 -0.000000029 0.000001095 0.000000341 43 1 0.000000274 0.000001469 0.000000759 44 1 0.000000741 0.000000316 0.000000821 45 1 0.000000455 0.000000047 0.000000305 46 1 -0.000000736 0.000000643 -0.000000202 47 1 -0.000000699 0.000001166 -0.000000035 48 1 -0.000000695 0.000001040 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000000687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000772 RMS 0.000000166 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= 7.46D-11 DEPred=-5.18D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00228 0.00274 0.00305 0.00431 0.00589 Eigenvalues --- 0.00846 0.01005 0.01266 0.01571 0.01653 Eigenvalues --- 0.01837 0.01950 0.02107 0.02125 0.02126 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02264 0.02265 0.02287 Eigenvalues --- 0.02291 0.02302 0.02323 0.02339 0.02470 Eigenvalues --- 0.02523 0.02639 0.02833 0.03368 0.04366 Eigenvalues --- 0.04739 0.04980 0.05179 0.05444 0.05533 Eigenvalues --- 0.05608 0.06009 0.06753 0.07105 0.07263 Eigenvalues --- 0.07660 0.08484 0.08572 0.09600 0.12771 Eigenvalues --- 0.14924 0.15690 0.15803 0.15969 0.15976 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16025 0.16119 0.16218 0.17386 0.17409 Eigenvalues --- 0.18763 0.19345 0.21399 0.22028 0.22053 Eigenvalues --- 0.22536 0.23043 0.23280 0.23418 0.23698 Eigenvalues --- 0.24147 0.24536 0.24844 0.24884 0.24999 Eigenvalues --- 0.25057 0.25457 0.25810 0.26346 0.26553 Eigenvalues --- 0.28450 0.29311 0.29578 0.30357 0.31160 Eigenvalues --- 0.32999 0.33489 0.33993 0.34548 0.34659 Eigenvalues --- 0.34712 0.34932 0.34981 0.35307 0.35481 Eigenvalues --- 0.35536 0.35572 0.35596 0.35611 0.35690 Eigenvalues --- 0.35951 0.36025 0.36114 0.36284 0.37550 Eigenvalues --- 0.39436 0.40385 0.40849 0.42651 0.42784 Eigenvalues --- 0.43480 0.45107 0.45992 0.46111 0.46987 Eigenvalues --- 0.47051 0.47232 0.47443 0.47944 0.48227 Eigenvalues --- 0.48596 0.49366 0.50132 0.51703 0.52387 Eigenvalues --- 0.52729 0.53806 0.54643 0.55828 0.60096 Eigenvalues --- 0.66561 0.67166 1.30945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.77926753D-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: 0.41124 0.58876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93267 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89024 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.772090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926492 6.674001 2 9 0 -1.988332 10.819595 2.821615 3 9 0 2.368712 9.374734 -0.053910 4 8 0 1.084364 8.418131 4.471006 5 7 0 1.125677 11.198104 5.088916 6 7 0 2.144324 10.918978 5.933751 7 7 0 2.700477 12.625141 4.565935 8 7 0 -0.492534 7.381472 6.490038 9 7 0 3.769633 4.254531 11.989568 10 6 0 3.060407 11.797990 5.581543 11 6 0 1.478394 12.214616 4.284368 12 6 0 -0.101737 10.427994 5.116291 13 6 0 -0.055007 9.191341 4.180187 14 6 0 -1.351354 8.339592 4.374188 15 6 0 -1.369545 7.118384 3.444126 16 6 0 -1.478632 7.879735 5.803601 17 6 0 -2.193945 7.228491 8.034322 18 6 0 -0.874659 7.012514 7.765523 19 6 0 2.985508 4.722236 11.278210 20 6 0 0.120909 6.429461 8.682175 21 6 0 -0.114449 6.371104 10.060135 22 6 0 0.818295 5.809782 10.914035 23 6 0 2.013882 5.301492 10.396967 24 6 0 2.264285 5.361328 9.023435 25 6 0 1.322271 5.921829 8.177752 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179547 9.294257 1.966898 28 6 0 1.284308 9.733451 0.659020 29 6 0 0.321855 10.524079 0.058193 30 6 0 -0.789951 10.885349 0.808456 31 6 0 -0.892053 10.445685 2.114851 32 1 0 4.019517 11.849510 6.077700 33 1 0 0.822112 12.620299 3.528114 34 1 0 0.911358 7.972173 5.323318 35 1 0 -2.207658 8.975373 4.141051 36 1 0 -2.744217 7.002659 8.934926 37 1 0 -1.027472 6.781911 10.475335 38 1 0 0.629005 5.770666 11.980293 39 1 0 3.191436 4.966989 8.624141 40 1 0 1.510896 5.962805 7.112271 41 1 0 1.954272 8.676525 2.399724 42 1 0 0.442382 10.846394 -0.968797 43 1 0 -1.578167 11.502449 0.394351 44 1 0 -0.929920 11.080881 4.842108 45 1 0 -0.239459 10.104774 6.147347 46 1 0 -0.487742 6.499153 3.617002 47 1 0 -2.260816 6.514968 3.627520 48 1 0 -1.377724 7.428444 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647494 4.234263 4.799949 0.000000 5 N 5.482484 3.870527 5.596292 2.848117 0.000000 6 N 5.978549 5.174371 6.187659 3.085024 1.352515 7 N 7.666058 5.318607 5.658462 4.507745 2.188592 8 N 2.551342 5.245515 7.415057 2.763649 4.375892 9 N 9.341927 12.661184 13.161475 9.004166 10.140153 10 C 7.255795 5.836457 6.173245 4.069580 2.084640 11 C 6.630192 4.012969 5.261013 3.821438 1.343503 12 C 4.118001 2.996353 5.826101 2.421317 1.449264 13 C 4.045235 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875242 2.438907 3.849365 15 C 3.697682 3.803864 5.594814 2.960659 5.057232 16 C 1.734486 4.218390 7.165718 2.938474 4.278409 17 C 1.718345 6.333295 9.531196 4.985958 5.954254 18 C 2.539999 6.338483 8.788804 4.082569 5.355813 19 C 8.187284 11.551228 12.265526 7.975714 9.148945 20 C 3.984752 7.620259 9.489281 4.755733 6.054836 21 C 4.699587 8.700384 10.838902 6.071724 7.039238 22 C 6.072199 9.922835 11.636516 6.956069 7.941065 23 C 6.758094 10.190836 11.222212 6.759767 7.983380 24 C 6.291533 9.291932 9.925549 5.608998 7.130555 25 C 4.977335 7.977243 8.987650 4.475275 6.117077 26 C 5.273787 2.369921 3.620821 2.360742 3.012520 27 C 6.427623 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037485 4.668442 29 C 7.836240 3.613972 2.350146 4.948673 5.138931 30 C 6.924437 2.343768 3.605938 4.797342 4.699977 31 C 5.611072 1.356890 4.059933 3.683567 3.671844 32 H 8.044469 6.910649 6.815154 4.792802 3.126712 33 H 6.809603 3.411784 5.075092 4.314630 2.133282 34 H 4.117642 4.772267 5.745054 0.977366 3.241529 35 H 2.847754 2.278195 6.220961 3.355115 4.117051 36 H 2.453566 7.246581 10.609805 6.048816 6.882560 37 H 4.423289 8.706640 11.363178 6.571837 7.290564 38 H 6.768762 10.780702 12.682190 7.975325 8.786060 39 H 7.115189 9.734079 9.767992 5.796435 7.456002 40 H 4.919349 7.364967 7.983187 3.631369 5.625897 41 H 6.569713 4.507202 2.584488 2.261353 3.778450 42 H 8.867834 4.502923 2.591051 5.991666 6.106265 43 H 7.360810 2.554630 4.506213 5.763784 5.426080 44 H 4.183466 2.295844 6.145153 3.359359 2.073677 45 H 3.538770 3.824920 6.766912 2.721652 2.044320 46 H 4.193429 4.642266 5.468445 2.623608 5.181679 47 H 3.433376 4.387886 6.569909 3.940016 5.961189 48 H 4.592874 3.471639 4.882135 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447070 6.433782 0.000000 9 N 9.150377 11.239241 7.628150 0.000000 10 C 1.317543 1.358377 5.740591 9.923183 0.000000 11 C 2.200591 1.319582 5.666464 11.312949 2.087823 12 C 2.440102 3.603158 3.364699 10.017040 3.477428 13 C 3.301026 4.419556 2.966895 9.999320 4.297002 14 C 4.615760 5.900850 2.476365 10.045210 5.734271 15 C 5.743695 6.938870 3.180557 10.374844 6.789090 16 C 4.730724 6.443264 1.300711 8.885526 6.000409 17 C 6.070641 8.069009 2.302828 7.749366 7.382728 18 C 5.265939 7.383803 1.381670 6.857002 6.569269 19 C 8.226205 10.372646 6.488059 1.157424 9.084268 20 C 5.639487 7.872996 2.467409 5.383526 6.861172 21 C 6.543109 8.787663 3.729529 4.825835 7.719365 22 C 7.257098 9.502111 4.874447 3.505136 8.325934 23 C 7.175895 9.386596 5.086506 2.591364 8.154018 24 C 6.359875 8.533613 4.254308 3.505570 7.342415 25 C 5.539207 7.738156 2.876188 4.826946 6.655125 26 C 4.021797 4.375268 4.426476 11.336561 4.656880 27 C 4.393908 4.490324 5.187812 11.513526 4.782465 28 C 5.474293 5.062746 6.533738 12.828746 5.625663 29 C 6.164375 5.512898 7.204709 13.912301 6.295229 30 C 5.905907 5.415590 6.681764 13.775878 6.200043 31 C 4.901794 4.864578 5.356423 12.552758 5.428501 32 H 2.098323 2.151024 6.363332 9.627893 1.081073 33 H 3.229524 2.146008 6.160081 12.258473 3.146860 34 H 3.252152 5.042290 1.918613 8.150429 4.395676 35 H 5.092261 6.131160 3.316611 10.936799 6.147739 36 H 6.945678 8.963541 3.345303 7.701512 8.242211 37 H 6.913871 9.108345 4.065493 5.629633 8.113015 38 H 8.084676 10.307644 5.830562 3.487448 9.120546 39 H 6.615196 8.680862 4.894462 3.488268 7.479114 40 H 5.133595 7.230882 2.532494 5.639868 6.228443 41 H 4.189757 4.565180 4.939098 10.715161 4.592500 42 H 7.109644 6.236681 8.277316 14.914505 7.118043 43 H 6.699427 6.080242 7.437637 14.682654 6.964960 44 H 3.266324 3.954844 4.073401 10.943995 4.121131 45 H 2.528038 4.182863 2.756421 9.188564 3.751831 46 H 5.641804 6.970864 3.005469 9.657299 6.672815 47 H 6.642233 7.926491 3.474429 10.554608 7.748803 48 H 6.090224 6.952534 4.187038 11.338825 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976888 2.526360 1.506947 2.481668 17 C 7.239452 4.809268 4.825163 3.916770 4.664939 18 C 6.687089 4.391053 4.274782 3.672810 4.350931 19 C 10.359583 8.947402 8.921859 8.919594 9.277978 20 C 7.392665 5.362217 5.284584 4.937096 5.489375 21 C 8.369185 6.395320 6.521585 6.142872 6.775343 22 C 9.241759 7.469149 7.585665 7.340090 7.892948 23 C 9.243478 7.657833 7.619684 7.538484 7.942964 24 C 8.369225 6.821652 6.595845 6.599879 6.886266 25 C 7.401484 5.630796 5.344823 5.240320 5.575378 26 C 3.313426 2.515639 1.525462 2.537343 2.997910 27 C 3.740116 3.584093 2.536407 3.621034 3.662581 28 C 4.397385 4.719192 3.806082 4.763615 4.651701 29 C 4.696387 5.076713 4.348454 5.118538 5.091575 30 C 4.358245 4.386371 3.844265 4.417068 4.633865 31 C 3.668098 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221893 6.638353 7.639454 33 H 1.080373 2.860420 3.598929 4.874859 5.922963 34 H 4.404459 2.664634 1.930539 2.481070 3.076173 35 H 4.909197 2.737901 2.163812 1.091708 2.153264 36 H 8.162268 5.770407 5.884703 4.952553 5.661448 37 H 8.609397 6.547539 6.810282 6.305178 7.047563 38 H 10.073391 8.327017 8.544621 8.268860 8.869989 39 H 8.619526 7.278226 6.937814 7.076263 7.229357 40 H 6.861722 5.149994 4.633856 4.619382 4.804955 41 H 4.036884 3.830738 2.733548 3.865126 3.816588 42 H 5.526400 6.123677 5.431264 6.168390 6.054340 43 H 4.998197 5.062708 4.689753 5.088635 5.344593 44 H 2.719633 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737931 4.183661 46 H 6.080919 4.222873 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287692 6.766974 27 C 4.877200 7.243029 6.561263 10.529263 7.377175 28 C 6.126729 8.530425 7.909932 11.864803 8.754477 29 C 6.576019 8.989371 8.553694 12.909114 9.548788 30 C 5.870219 8.219303 7.962839 12.722177 9.092857 31 C 4.531561 6.861880 6.611887 11.478697 7.764399 32 H 6.787038 7.986821 7.085071 8.883272 7.166545 33 H 5.739705 7.646837 7.230624 11.274913 8.085946 34 H 2.439522 4.188736 3.174141 7.094006 3.779774 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742014 2.723896 4.581581 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022187 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289959 9.773810 6.919517 42 H 7.639158 10.054631 9.629205 13.927023 10.618564 43 H 6.511064 8.775822 8.659597 13.610907 9.864588 44 H 3.387165 5.160319 5.010091 9.858313 6.122586 45 H 2.569924 3.956475 3.547399 8.105423 4.479191 46 H 2.769311 4.791219 4.198032 8.597383 5.102087 47 H 2.685094 4.464694 4.392272 9.448326 5.588333 48 H 3.436944 5.698715 5.407158 10.257734 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031436 9.070343 9.025229 7.924662 6.718126 27 C 8.701709 9.608503 9.365060 8.151030 7.068829 28 C 10.081808 10.989890 10.723905 9.488901 8.429782 29 C 10.838654 11.845690 11.705923 10.526281 9.386628 30 C 10.316408 11.422371 11.444670 10.359973 9.132608 31 C 8.962947 10.091705 10.173525 9.140114 7.882085 32 H 7.934885 8.373546 8.096615 7.338576 6.842715 33 H 9.088283 10.046641 10.107740 9.217976 8.169381 34 H 5.104228 5.995057 5.838665 4.726287 3.538439 35 H 6.797007 8.065400 8.393765 7.543028 6.170858 36 H 2.929273 4.246330 5.260327 5.271328 4.275258 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262958 9.055504 8.680455 7.413514 6.432214 42 H 11.915353 12.911641 12.743474 11.543395 10.425205 43 H 11.040858 12.198903 12.304755 11.266716 10.006857 44 H 7.076355 8.228550 8.539541 7.771726 6.543294 45 H 5.409791 6.502855 6.797672 6.086123 4.904954 46 H 6.455208 7.444975 7.325328 6.172342 4.940636 47 H 6.782782 7.941758 8.097591 7.136058 5.821936 48 H 7.837318 8.942426 8.944934 7.838035 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611901 6.428154 7.187763 7.198994 33 H 3.166877 3.691573 4.096244 4.084697 3.606291 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308988 8.318699 9.600877 10.029835 9.215961 37 H 8.331237 9.142008 10.507900 11.150846 10.504436 38 H 10.045607 10.629528 12.012673 12.838449 12.368644 39 H 8.148570 8.190959 9.476256 10.606187 10.581273 40 H 5.904622 6.138667 7.477537 8.484048 8.322465 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988572 4.921036 4.976225 4.040813 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319628 3.649014 4.727631 5.433287 5.217085 47 H 4.007775 4.724215 5.633695 5.956782 5.404700 48 H 2.671910 3.194787 3.927238 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026280 4.983553 0.000000 35 H 2.828094 7.126639 4.779193 3.483163 0.000000 36 H 7.861193 8.797943 8.573809 5.229426 5.211596 37 H 9.129034 8.395943 9.261297 5.631968 6.806414 38 H 11.022539 9.126254 10.880905 7.017241 8.931435 39 H 9.437258 7.385064 9.495069 5.012516 8.081797 40 H 7.130539 6.482038 7.592288 2.756331 5.633060 41 H 3.363428 5.278312 4.255397 3.182952 4.521415 42 H 3.383810 7.965880 4.849035 6.933383 6.052601 43 H 2.132516 7.984671 4.102609 6.554029 4.562908 44 H 2.800507 5.158915 2.676940 3.644987 2.560714 45 H 4.099161 4.603025 3.783541 2.559568 3.028956 46 H 4.242056 7.415978 6.260355 2.653070 3.060131 47 H 4.428567 8.596703 6.840277 3.880962 2.513987 48 H 3.069159 7.887769 5.750826 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814526 10.098894 7.350823 5.456094 42 H 11.091097 12.233097 13.909593 11.582277 9.502359 43 H 9.723641 11.145088 13.113314 11.540831 9.239070 44 H 6.055965 7.086882 9.032293 8.286677 6.107857 45 H 4.864928 5.513063 7.318605 6.656004 4.598992 46 H 5.798751 6.885346 8.468911 6.399633 4.061912 47 H 5.351643 6.963115 8.869830 7.555760 5.164706 48 H 6.691875 8.110827 9.929617 8.105674 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975351 4.514475 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490866 6.386955 6.050411 4.763259 4.411892 47 H 4.893544 6.869837 5.982838 4.908570 4.829297 48 H 3.558076 5.131264 4.544440 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450737100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 1733. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000034 0.000000736 0.000000293 2 9 0.000000368 0.000001161 0.000000684 3 9 -0.000000383 0.000000363 -0.000000110 4 8 -0.000000160 -0.000000059 -0.000000120 5 7 0.000000711 -0.000000123 0.000000353 6 7 0.000000864 -0.000000686 0.000000323 7 7 0.000001044 -0.000000557 0.000000431 8 7 -0.000000207 0.000000107 -0.000000157 9 7 -0.000000391 -0.000002185 -0.000001090 10 6 0.000000971 -0.000000804 0.000000201 11 6 0.000000912 -0.000000035 0.000000457 12 6 0.000000450 0.000000173 0.000000364 13 6 0.000000042 0.000000279 0.000000174 14 6 -0.000000154 0.000000734 0.000000168 15 6 -0.000000669 0.000000817 -0.000000069 16 6 -0.000000118 0.000000472 0.000000052 17 6 -0.000000006 0.000000247 0.000000025 18 6 -0.000000261 -0.000000087 0.000000093 19 6 -0.000000616 -0.000001691 -0.000001174 20 6 -0.000000236 -0.000000494 -0.000000417 21 6 -0.000000064 -0.000000718 -0.000000297 22 6 -0.000000057 -0.000001158 -0.000000567 23 6 -0.000000306 -0.000001384 -0.000000705 24 6 -0.000000503 -0.000001182 -0.000000690 25 6 -0.000000418 -0.000000763 -0.000000544 26 6 0.000000021 0.000000579 0.000000214 27 6 -0.000000196 0.000000363 0.000000051 28 6 -0.000000259 0.000000587 0.000000111 29 6 -0.000000045 0.000000958 0.000000356 30 6 0.000000131 0.000001159 0.000000559 31 6 0.000000165 0.000000942 0.000000474 32 1 0.000001030 -0.000001198 0.000000151 33 1 0.000000989 0.000000181 0.000000709 34 1 -0.000000163 -0.000000133 -0.000000178 35 1 -0.000000016 0.000000973 0.000000401 36 1 -0.000000034 0.000000287 0.000000093 37 1 0.000000072 -0.000000479 -0.000000145 38 1 -0.000000037 -0.000001224 -0.000000550 39 1 -0.000000679 -0.000001379 -0.000000976 40 1 -0.000000541 -0.000000636 -0.000000612 41 1 -0.000000324 0.000000064 -0.000000170 42 1 -0.000000086 0.000001105 0.000000395 43 1 0.000000267 0.000001453 0.000000754 44 1 0.000000683 0.000000474 0.000000605 45 1 0.000000538 0.000000057 0.000000358 46 1 -0.000000805 0.000000574 -0.000000255 47 1 -0.000000802 0.000001086 -0.000000042 48 1 -0.000000686 0.000001044 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002185 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 0.000000185 RMS 0.000000033 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= -6.05D-11 DEPred=-7.77D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00234 0.00282 0.00310 0.00432 0.00533 Eigenvalues --- 0.00848 0.00999 0.01269 0.01564 0.01653 Eigenvalues --- 0.01836 0.01951 0.02091 0.02125 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02226 0.02233 Eigenvalues --- 0.02237 0.02240 0.02262 0.02265 0.02284 Eigenvalues --- 0.02291 0.02301 0.02323 0.02340 0.02469 Eigenvalues --- 0.02522 0.02625 0.02827 0.03373 0.04370 Eigenvalues --- 0.04746 0.04972 0.05179 0.05441 0.05534 Eigenvalues --- 0.05610 0.06006 0.06754 0.07112 0.07222 Eigenvalues --- 0.07643 0.08541 0.08570 0.09590 0.12759 Eigenvalues --- 0.14974 0.15686 0.15824 0.15971 0.15978 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16025 0.16119 0.16229 0.17402 0.17460 Eigenvalues --- 0.18765 0.19366 0.21348 0.22027 0.22107 Eigenvalues --- 0.22586 0.23044 0.23261 0.23430 0.23697 Eigenvalues --- 0.24143 0.24528 0.24844 0.24928 0.24998 Eigenvalues --- 0.25113 0.25405 0.25801 0.26365 0.26647 Eigenvalues --- 0.28465 0.29307 0.29581 0.30323 0.31128 Eigenvalues --- 0.33008 0.33444 0.34036 0.34536 0.34663 Eigenvalues --- 0.34708 0.34938 0.34992 0.35287 0.35483 Eigenvalues --- 0.35536 0.35569 0.35596 0.35610 0.35692 Eigenvalues --- 0.35943 0.36028 0.36112 0.36309 0.37521 Eigenvalues --- 0.39501 0.40534 0.40844 0.42617 0.42779 Eigenvalues --- 0.43471 0.45157 0.45989 0.46112 0.46982 Eigenvalues --- 0.47040 0.47211 0.47410 0.47932 0.48241 Eigenvalues --- 0.48596 0.49341 0.50246 0.51711 0.52426 Eigenvalues --- 0.52732 0.53848 0.54719 0.55809 0.60090 Eigenvalues --- 0.66761 0.67170 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.70135988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33937416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.859242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926467 6.673991 2 9 0 -1.988324 10.819609 2.821626 3 9 0 2.368701 9.374728 -0.053918 4 8 0 1.084361 8.418119 4.470999 5 7 0 1.125689 11.198094 5.088915 6 7 0 2.144345 10.918957 5.933736 7 7 0 2.700484 12.625133 4.565931 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769639 4.254567 11.989583 10 6 0 3.060425 11.797971 5.581526 11 6 0 1.478397 12.214613 4.284374 12 6 0 -0.101727 10.427986 5.116295 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374187 15 6 0 -1.369558 7.118389 3.444120 16 6 0 -1.478634 7.879729 5.803599 17 6 0 -2.193953 7.228467 8.034312 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985511 4.722263 11.278221 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114463 6.371088 10.060133 22 6 0 0.818283 5.809775 10.914037 23 6 0 2.013884 5.301509 10.396974 24 6 0 2.264297 5.361360 9.023446 25 6 0 1.322281 5.921852 8.177759 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179542 9.294252 1.966894 28 6 0 1.284301 9.733450 0.659018 29 6 0 0.321852 10.524088 0.058196 30 6 0 -0.789949 10.885362 0.808465 31 6 0 -0.892050 10.445693 2.114858 32 1 0 4.019541 11.849484 6.077673 33 1 0 0.822108 12.620305 3.528132 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207658 8.975380 4.141056 36 1 0 -2.744228 7.002626 8.934912 37 1 0 -1.027496 6.781877 10.475329 38 1 0 0.628985 5.770648 11.980293 39 1 0 3.191458 4.967040 8.624156 40 1 0 1.510915 5.962839 7.112280 41 1 0 1.954264 8.676513 2.399715 42 1 0 0.442379 10.846406 -0.968793 43 1 0 -1.578162 11.502469 0.394364 44 1 0 -0.929910 11.080875 4.842120 45 1 0 -0.239444 10.104762 6.147351 46 1 0 -0.487757 6.499153 3.616990 47 1 0 -2.260831 6.514978 3.627514 48 1 0 -1.377739 7.428454 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799948 0.000000 5 N 5.482504 3.870520 5.596291 2.848120 0.000000 6 N 5.978576 5.174364 6.187647 3.085021 1.352515 7 N 7.666079 5.318594 5.658465 4.507753 2.188592 8 N 2.551342 5.245513 7.415059 2.763649 4.375887 9 N 9.341927 12.661175 13.161481 9.004165 10.140131 10 C 7.255821 5.836447 6.173234 4.069582 2.084640 11 C 6.630209 4.012957 5.261023 3.821448 1.343503 12 C 4.118018 2.996352 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697670 3.803866 5.594811 2.960659 5.057232 16 C 1.734487 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333299 9.531197 4.985962 5.954269 18 C 2.539999 6.338483 8.788807 4.082572 5.355817 19 C 8.187284 11.551219 12.265532 7.975713 9.148925 20 C 3.984752 7.620256 9.489284 4.755735 6.054831 21 C 4.699586 8.700384 10.838910 6.071732 7.039245 22 C 6.072199 9.922831 11.636525 6.956075 7.941065 23 C 6.758094 10.190829 11.222217 6.759767 7.983364 24 C 6.291534 9.291923 9.925550 5.608992 7.130527 25 C 4.977336 7.977235 8.987649 4.475267 6.117052 26 C 5.273791 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668440 29 C 7.836242 3.613972 2.350146 4.948672 5.138927 30 C 6.924441 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671838 32 H 8.044498 6.910638 6.815137 4.792801 3.126712 33 H 6.809614 3.411772 5.075116 4.314644 2.133282 34 H 4.117648 4.772267 5.745054 0.977366 3.241528 35 H 2.847754 2.278197 6.220960 3.355115 4.117049 36 H 2.453566 7.246586 10.609805 6.048821 6.882579 37 H 4.423287 8.706643 11.363189 6.571849 7.290585 38 H 6.768761 10.780700 12.682201 7.975334 8.786067 39 H 7.115191 9.734067 9.767989 5.796422 7.455961 40 H 4.919351 7.364957 7.983181 3.631351 5.625860 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991665 6.106261 43 H 7.360815 2.554630 4.506214 5.763783 5.426073 44 H 4.183481 2.295843 6.145157 3.359359 2.073677 45 H 3.538794 3.824922 6.766912 2.721651 2.044321 46 H 4.193417 4.642267 5.468441 2.623607 5.181680 47 H 3.433356 4.387888 6.569907 3.940016 5.961190 48 H 4.592863 3.471640 4.882133 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447067 6.433781 0.000000 9 N 9.150354 11.239221 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923161 0.000000 11 C 2.200591 1.319582 5.666460 11.312929 2.087823 12 C 2.440103 3.603158 3.364690 10.017018 3.477428 13 C 3.301023 4.419558 2.966892 9.999314 4.297000 14 C 4.615760 5.900850 2.476367 10.045212 5.734271 15 C 5.743694 6.938871 3.180566 10.374862 6.789090 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070665 8.069027 2.302828 7.749366 7.382752 18 C 5.265948 7.383810 1.381671 6.857002 6.569280 19 C 8.226185 10.372630 6.488059 1.157424 9.084250 20 C 5.639487 7.872996 2.467409 5.383526 6.861174 21 C 6.543125 8.787677 3.729530 4.825835 7.719385 22 C 7.257106 9.502118 4.874448 3.505135 8.325945 23 C 7.175880 9.386584 5.086506 2.591364 8.154006 24 C 6.359841 8.533586 4.254308 3.505570 7.342383 25 C 5.539178 7.738134 2.876188 4.826946 6.655099 26 C 4.021789 4.375265 4.426475 11.336558 4.656872 27 C 4.393898 4.490326 5.187812 11.513527 4.782457 28 C 5.474281 5.062744 6.533739 12.828748 5.625651 29 C 6.164362 5.512890 7.204710 13.912301 6.295215 30 C 5.905896 5.415578 6.681764 13.775874 6.200028 31 C 4.901785 4.864568 5.356422 12.552752 5.428490 32 H 2.098323 2.151024 6.363332 9.627871 1.081073 33 H 3.229524 2.146008 6.160076 12.258453 3.146860 34 H 3.252147 5.042294 1.918614 8.150427 4.395676 35 H 5.092261 6.131157 3.316610 10.936797 6.147737 36 H 6.945707 8.963564 3.345303 7.701513 8.242241 37 H 6.913905 9.108374 4.065494 5.629633 8.113052 38 H 8.084693 10.307659 5.830563 3.487448 9.120567 39 H 6.615144 8.680820 4.894462 3.488268 7.479064 40 H 5.133548 7.230846 2.532493 5.639868 6.228400 41 H 4.189748 4.565188 4.939099 10.715165 4.592496 42 H 7.109631 6.236672 8.277317 14.914506 7.118028 43 H 6.699416 6.080227 7.437636 14.682648 6.964945 44 H 3.266326 3.954842 4.073390 10.943970 4.121131 45 H 2.528042 4.182863 2.756409 9.188537 3.751833 46 H 5.641802 6.970868 3.005481 9.657323 6.672815 47 H 6.642233 7.926492 3.474439 10.554630 7.748803 48 H 6.090221 6.952533 4.187046 11.338843 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239465 4.809278 4.825168 3.916770 4.664934 18 C 6.687092 4.391051 4.274782 3.672811 4.350935 19 C 10.359566 8.947382 8.921853 8.919596 9.277995 20 C 7.392661 5.362208 5.284583 4.937098 5.489384 21 C 8.369192 6.395320 6.521588 6.142874 6.775349 22 C 9.241760 7.469143 7.585666 7.340092 7.892957 23 C 9.243465 7.657816 7.619680 7.538486 7.942979 24 C 8.369200 6.821626 6.595835 6.599881 6.886286 25 C 7.401463 5.630772 5.344813 5.240321 5.575396 26 C 3.313428 2.515640 1.525462 2.537343 2.997910 27 C 3.740125 3.584094 2.536407 3.621033 3.662579 28 C 4.397392 4.719193 3.806082 4.763614 4.651699 29 C 4.696387 5.076714 4.348454 5.118537 5.091574 30 C 4.358239 4.386371 3.844265 4.417069 4.633865 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598935 4.874859 5.922967 34 H 4.404463 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661441 37 H 8.609416 6.547549 6.810290 6.305180 7.047563 38 H 10.073398 8.327016 8.544625 8.268862 8.869996 39 H 8.619489 7.278192 6.937800 7.076264 7.229381 40 H 6.861690 5.149962 4.633840 4.619384 4.804979 41 H 4.036897 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168390 6.054339 43 H 4.998188 5.062707 4.689753 5.088636 5.344593 44 H 2.719630 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080924 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766974 27 C 4.877200 7.243031 6.561264 10.529265 7.377177 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576020 8.989373 8.553696 12.909114 9.548789 30 C 5.870220 8.219306 7.962840 12.722173 9.092857 31 C 4.531563 6.861883 6.611888 11.478692 7.764398 32 H 6.787046 7.986849 7.085085 8.883254 7.166551 33 H 5.739706 7.646843 7.230623 11.274896 8.085940 34 H 2.439524 4.188742 3.174144 7.094005 3.779776 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773814 6.919520 42 H 7.639159 10.054632 9.629206 13.927024 10.618566 43 H 6.511065 8.775825 8.659597 13.610902 9.864587 44 H 3.387163 5.160325 5.010085 9.858290 6.122574 45 H 2.569927 3.956489 3.547397 8.105397 4.479178 46 H 2.769311 4.791215 4.198039 8.597406 5.102100 47 H 2.685093 4.464685 4.392276 9.448346 5.588344 48 H 3.436944 5.698710 5.407162 10.257751 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031440 9.070346 9.025228 7.924655 6.718120 27 C 8.701715 9.608509 9.365061 8.151027 7.068825 28 C 10.081815 10.989896 10.723908 9.488900 8.429780 29 C 10.838659 11.845694 11.705923 10.526279 9.386625 30 C 10.316411 11.422372 11.444668 10.359967 9.132603 31 C 8.962949 10.091706 10.173522 9.140107 7.882079 32 H 7.934910 8.373563 8.096605 7.338543 6.842689 33 H 9.088285 10.046638 10.107726 9.217953 8.169362 34 H 5.104235 5.995063 5.838664 4.726280 3.538431 35 H 6.797005 8.065398 8.393763 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680459 7.413512 6.432212 42 H 11.915357 12.911645 12.743476 11.543393 10.425203 43 H 11.040859 12.198902 12.304751 11.266710 10.006852 44 H 7.076349 8.228539 8.539520 7.771698 6.543269 45 H 5.409788 6.502845 6.797649 6.086091 4.904924 46 H 6.455218 7.444989 7.325349 6.172368 4.940660 47 H 6.782786 7.941767 8.097610 7.136084 5.821960 48 H 7.837324 8.942435 8.944950 7.838055 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611889 6.428138 7.187745 7.198977 33 H 3.166886 3.691592 4.096263 4.084708 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308992 8.318701 9.600879 10.029837 9.215964 37 H 8.331245 9.142019 10.507909 11.150854 10.504441 38 H 10.045612 10.629537 12.012681 12.838454 12.368647 39 H 8.148560 8.190952 9.476251 10.606181 10.581265 40 H 5.904611 6.138657 7.477530 8.484042 8.322457 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319627 3.649011 4.727628 5.433285 5.217084 47 H 4.007774 4.724213 5.633693 5.956782 5.404701 48 H 2.671910 3.194786 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026278 4.983559 0.000000 35 H 2.828095 7.126638 4.779188 3.483164 0.000000 36 H 7.861197 8.797978 8.573817 5.229432 5.211595 37 H 9.129040 8.395988 9.261308 5.631980 6.806413 38 H 11.022541 9.126283 10.880907 7.017249 8.931433 39 H 9.437248 7.385008 9.495038 5.012504 8.081796 40 H 7.130530 6.481991 7.592262 2.756313 5.633059 41 H 3.363428 5.278303 4.255420 3.182953 4.521414 42 H 3.383810 7.965860 4.849046 6.933383 6.052601 43 H 2.132515 7.984653 4.102603 6.554029 4.562909 44 H 2.800509 5.158916 2.676934 3.644982 2.560711 45 H 4.099162 4.603028 3.783538 2.559561 3.028958 46 H 4.242055 7.415978 6.260363 2.653077 3.060131 47 H 4.428568 8.596703 6.840279 3.880967 2.513987 48 H 3.069159 7.887765 5.750831 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951772 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814538 10.098905 7.350816 5.456084 42 H 11.091099 12.233104 13.909599 11.582273 9.502354 43 H 9.723644 11.145092 13.113314 11.540822 9.239063 44 H 6.055973 7.086886 9.032286 8.286643 6.107827 45 H 4.864945 5.513074 7.318602 6.655963 4.598953 46 H 5.798745 6.885351 8.468923 6.399664 4.061942 47 H 5.351630 6.963111 8.869835 7.555792 5.164738 48 H 6.691868 8.110828 9.929624 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490862 6.386952 6.050411 4.763257 4.411892 47 H 4.893542 6.869836 5.982839 4.908568 4.829299 48 H 3.558075 5.131263 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451047308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 480. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000082 0.000000765 0.000000298 2 9 0.000000320 0.000001128 0.000000700 3 9 -0.000000428 0.000000404 -0.000000070 4 8 -0.000000146 -0.000000051 -0.000000070 5 7 0.000000641 -0.000000133 0.000000341 6 7 0.000000797 -0.000000564 0.000000247 7 7 0.000001042 -0.000000581 0.000000434 8 7 -0.000000151 0.000000015 -0.000000188 9 7 -0.000000603 -0.000002100 -0.000001286 10 6 0.000000964 -0.000000782 0.000000299 11 6 0.000001084 -0.000000136 0.000000484 12 6 0.000000485 0.000000113 0.000000386 13 6 0.000000088 0.000000370 0.000000162 14 6 -0.000000209 0.000000607 0.000000220 15 6 -0.000000636 0.000000878 -0.000000034 16 6 -0.000000294 0.000000520 0.000000056 17 6 -0.000000127 0.000000340 0.000000081 18 6 -0.000000199 -0.000000079 -0.000000059 19 6 -0.000000040 -0.000002000 -0.000000649 20 6 -0.000000192 -0.000000513 -0.000000311 21 6 -0.000000098 -0.000000626 -0.000000357 22 6 -0.000000304 -0.000001001 -0.000000489 23 6 -0.000000472 -0.000001311 -0.000000844 24 6 -0.000000493 -0.000001200 -0.000001003 25 6 -0.000000457 -0.000000783 -0.000000607 26 6 -0.000000023 0.000000562 0.000000256 27 6 -0.000000177 0.000000382 0.000000025 28 6 -0.000000189 0.000000557 0.000000082 29 6 -0.000000073 0.000000962 0.000000353 30 6 0.000000138 0.000001136 0.000000528 31 6 0.000000199 0.000000937 0.000000479 32 1 0.000001038 -0.000001165 0.000000158 33 1 0.000000960 0.000000185 0.000000646 34 1 -0.000000167 -0.000000124 -0.000000177 35 1 -0.000000031 0.000000966 0.000000372 36 1 -0.000000014 0.000000285 0.000000097 37 1 0.000000114 -0.000000478 -0.000000147 38 1 -0.000000009 -0.000001235 -0.000000485 39 1 -0.000000639 -0.000001435 -0.000000964 40 1 -0.000000558 -0.000000653 -0.000000584 41 1 -0.000000312 0.000000085 -0.000000159 42 1 -0.000000091 0.000001101 0.000000403 43 1 0.000000259 0.000001441 0.000000750 44 1 0.000000668 0.000000497 0.000000590 45 1 0.000000549 0.000000038 0.000000347 46 1 -0.000000819 0.000000564 -0.000000267 47 1 -0.000000798 0.000001080 -0.000000051 48 1 -0.000000680 0.000001033 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002100 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 0.000000354 RMS 0.000000066 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= 1.46D-11 DEPred=-5.86D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00207 0.00244 0.00318 0.00422 0.00467 Eigenvalues --- 0.00852 0.00982 0.01305 0.01543 0.01661 Eigenvalues --- 0.01835 0.01957 0.02100 0.02126 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02226 0.02233 Eigenvalues --- 0.02237 0.02245 0.02264 0.02265 0.02280 Eigenvalues --- 0.02292 0.02300 0.02325 0.02340 0.02466 Eigenvalues --- 0.02522 0.02699 0.02845 0.03412 0.04378 Eigenvalues --- 0.04741 0.04984 0.05176 0.05458 0.05532 Eigenvalues --- 0.05611 0.06007 0.06755 0.07073 0.07121 Eigenvalues --- 0.07412 0.08562 0.08698 0.09595 0.12748 Eigenvalues --- 0.14969 0.15789 0.15827 0.15970 0.15979 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16014 Eigenvalues --- 0.16034 0.16126 0.16237 0.17432 0.17446 Eigenvalues --- 0.18831 0.19384 0.21287 0.22026 0.22202 Eigenvalues --- 0.22452 0.23041 0.23368 0.23433 0.23686 Eigenvalues --- 0.24142 0.24508 0.24825 0.24942 0.24998 Eigenvalues --- 0.25096 0.25389 0.25802 0.26349 0.27015 Eigenvalues --- 0.28431 0.29326 0.29583 0.30340 0.31114 Eigenvalues --- 0.33006 0.33542 0.34065 0.34551 0.34666 Eigenvalues --- 0.34713 0.34946 0.35034 0.35355 0.35488 Eigenvalues --- 0.35541 0.35575 0.35604 0.35621 0.35694 Eigenvalues --- 0.35950 0.36058 0.36140 0.36318 0.37490 Eigenvalues --- 0.39549 0.40530 0.40938 0.42740 0.42832 Eigenvalues --- 0.43476 0.45093 0.46086 0.46118 0.46996 Eigenvalues --- 0.47127 0.47347 0.47621 0.48049 0.48231 Eigenvalues --- 0.48608 0.49463 0.50740 0.51750 0.52509 Eigenvalues --- 0.52740 0.53909 0.55236 0.55799 0.60101 Eigenvalues --- 0.66872 0.67212 1.30939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.05384097D-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= 2.07042660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85733 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 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 0.000404 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.841016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978167 7.926534 6.674013 2 9 0 -1.988348 10.819567 2.821601 3 9 0 2.368733 9.374767 -0.053900 4 8 0 1.084371 8.418152 4.471016 5 7 0 1.125647 11.198119 5.088927 6 7 0 2.144269 10.919017 5.933801 7 7 0 2.700462 12.625141 4.565954 8 7 0 -0.492531 7.381457 6.490029 9 7 0 3.769627 4.254481 11.989546 10 6 0 3.060361 11.798020 5.581597 11 6 0 1.478388 12.214607 4.284360 12 6 0 -0.101763 10.428000 5.116283 13 6 0 -0.055008 9.191346 4.180184 14 6 0 -1.351346 8.339580 4.374181 15 6 0 -1.369515 7.118368 3.444125 16 6 0 -1.478625 7.879730 5.803596 17 6 0 -2.193928 7.228536 8.034335 18 6 0 -0.874650 7.012526 7.765524 19 6 0 2.985504 4.722196 11.278192 20 6 0 0.120916 6.429461 8.682172 21 6 0 -0.114405 6.371175 10.060141 22 6 0 0.818336 5.809841 10.914037 23 6 0 2.013881 5.301466 10.396954 24 6 0 2.264246 5.361232 9.023412 25 6 0 1.322237 5.921747 8.177734 26 6 0 0.070375 9.649149 2.730451 27 6 0 1.179558 9.294274 1.966902 28 6 0 1.284319 9.733468 0.659025 29 6 0 0.321858 10.524082 0.058190 30 6 0 -0.789957 10.885335 0.808448 31 6 0 -0.892061 10.445671 2.114843 32 1 0 4.019456 11.849557 6.077782 33 1 0 0.822130 12.620268 3.528074 34 1 0 0.911360 7.972183 5.323321 35 1 0 -2.207656 8.975349 4.141034 36 1 0 -2.744193 7.002729 8.934949 37 1 0 -1.027394 6.782049 10.475351 38 1 0 0.629078 5.770782 11.980303 39 1 0 3.191364 4.966826 8.624107 40 1 0 1.510831 5.962669 7.112245 41 1 0 1.954290 8.676554 2.399732 42 1 0 0.442385 10.846397 -0.968799 43 1 0 -1.578180 11.502423 0.394337 44 1 0 -0.929947 11.080880 4.842085 45 1 0 -0.239497 10.104783 6.147339 46 1 0 -0.487708 6.499145 3.617013 47 1 0 -2.260782 6.514945 3.627511 48 1 0 -1.377684 7.428423 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918380 0.000000 3 F 8.715017 5.416650 0.000000 4 O 4.647483 4.234261 4.799954 0.000000 5 N 5.482431 3.870534 5.596297 2.848111 0.000000 6 N 5.978479 5.174379 6.187702 3.085036 1.352516 7 N 7.666006 5.318628 5.658448 4.507718 2.188592 8 N 2.551342 5.245516 7.415060 2.763652 4.375900 9 N 9.341926 12.661194 13.161475 9.004168 10.140181 10 C 7.255728 5.836473 6.173275 4.069574 2.084640 11 C 6.630150 4.012986 5.260979 3.821408 1.343503 12 C 4.117954 2.996347 5.826100 2.421316 1.449265 13 C 4.045218 2.869609 4.882175 1.407337 2.499380 14 C 2.847170 2.994430 5.875245 2.438908 3.849364 15 C 3.697712 3.803862 5.594820 2.960659 5.057230 16 C 1.734486 4.218383 7.165721 2.938472 4.278398 17 C 1.718345 6.333275 9.531197 4.985947 5.954208 18 C 2.539999 6.338475 8.788805 4.082564 5.355796 19 C 8.187284 11.551237 12.265526 7.975715 9.148970 20 C 3.984752 7.620257 9.489281 4.755730 6.054832 21 C 4.699590 8.700363 10.838882 6.071696 7.039182 22 C 6.072201 9.922820 11.636497 6.956046 7.941025 23 C 6.758093 10.190841 11.222212 6.759767 7.983397 24 C 6.291530 9.291956 9.925571 5.609026 7.130626 25 C 4.977331 7.977266 8.987674 4.475307 6.117146 26 C 5.273774 2.369921 3.620821 2.360744 3.012527 27 C 6.427618 3.618378 2.346115 2.654663 3.657126 28 C 7.590380 4.070220 1.346433 4.037489 4.668449 29 C 7.836231 3.613973 2.350146 4.948676 5.138941 30 C 6.924422 2.343768 3.605937 4.797344 4.699987 31 C 5.611053 1.356890 4.059933 3.683568 3.671853 32 H 8.044397 6.910666 6.815204 4.792803 3.126713 33 H 6.809576 3.411805 5.075017 4.314590 2.133282 34 H 4.117630 4.772264 5.745057 0.977366 3.241531 35 H 2.847750 2.278188 6.220960 3.355116 4.117052 36 H 2.453567 7.246557 10.609805 6.048803 6.882503 37 H 4.423294 8.706600 11.363141 6.571790 7.290461 38 H 6.768766 10.780676 12.682158 7.975290 8.785991 39 H 7.115185 9.734119 9.768033 5.796484 7.456118 40 H 4.919340 7.365008 7.983235 3.631440 5.626021 41 H 6.569714 4.507202 2.584487 2.261360 3.778453 42 H 8.867826 4.502922 2.591052 5.991670 6.106275 43 H 7.360792 2.554630 4.506213 5.763785 5.426090 44 H 4.183426 2.295834 6.145143 3.359358 2.073679 45 H 3.538710 3.824909 6.766916 2.721656 2.044318 46 H 4.193456 4.642268 5.468460 2.623612 5.181680 47 H 3.433424 4.387880 6.569914 3.940019 5.961188 48 H 4.592902 3.471640 4.882135 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447070 6.433778 0.000000 9 N 9.150403 11.239252 7.628149 0.000000 10 C 1.317543 1.358377 5.740585 9.923197 0.000000 11 C 2.200591 1.319582 5.666465 11.312968 2.087823 12 C 2.440101 3.603160 3.364714 10.017072 3.477428 13 C 3.301036 4.419546 2.966902 9.999330 4.297003 14 C 4.615759 5.900844 2.476363 10.045207 5.734268 15 C 5.743700 6.938859 3.180542 10.374818 6.789089 16 C 4.730706 6.443249 1.300711 8.885525 6.000390 17 C 6.070572 8.068957 2.302828 7.749366 7.382659 18 C 5.265904 7.383774 1.381670 6.857002 6.569231 19 C 8.226225 10.372653 6.488058 1.157424 9.084276 20 C 5.639469 7.872977 2.467409 5.383526 6.861146 21 C 6.543024 8.787586 3.729524 4.825836 7.719271 22 C 7.257033 9.502046 4.874443 3.505136 8.325856 23 C 7.175905 9.386595 5.086504 2.591364 8.154017 24 C 6.359958 8.533674 4.254311 3.505570 7.342488 25 C 5.539285 7.738214 2.876192 4.826946 6.655192 26 C 4.021822 4.375267 4.426479 11.336567 4.656898 27 C 4.393944 4.490312 5.187815 11.513529 4.782487 28 C 5.474331 5.062740 6.533740 12.828747 5.625693 29 C 6.164410 5.512907 7.204711 13.912305 6.295263 30 C 5.905934 5.415608 6.681766 13.775884 6.200073 31 C 4.901815 4.864592 5.356425 12.552766 5.428524 32 H 2.098324 2.151023 6.363324 9.627904 1.081073 33 H 3.229524 2.146007 6.160085 12.258492 3.146860 34 H 3.252165 5.042272 1.918613 8.150432 4.395672 35 H 5.092260 6.131164 3.316613 10.936802 6.147740 36 H 6.945593 8.963476 3.345302 7.701511 8.242126 37 H 6.913727 9.108217 4.065484 5.629635 8.112862 38 H 8.084573 10.307543 5.830556 3.487448 9.120426 39 H 6.615341 8.680979 4.894468 3.488267 7.479254 40 H 5.133747 7.231000 2.532503 5.639870 6.228583 41 H 4.189794 4.565154 4.939103 10.715162 4.592516 42 H 7.109681 6.236692 8.277318 14.914509 7.118080 43 H 6.699451 6.080268 7.437637 14.682662 6.964992 44 H 3.266320 3.954853 4.073423 10.944035 4.121132 45 H 2.528026 4.182863 2.756441 9.188606 3.751823 46 H 5.641815 6.970850 3.005448 9.657262 6.672815 47 H 6.642236 7.926482 3.474416 10.554580 7.748800 48 H 6.090234 6.952524 4.187024 11.338795 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526052 0.000000 13 C 3.391499 1.551703 0.000000 14 C 4.799093 2.544341 1.563212 0.000000 15 C 5.898152 3.918797 2.562606 1.535153 0.000000 16 C 5.462889 2.976882 2.526358 1.506947 2.481669 17 C 7.239414 4.809236 4.825151 3.916770 4.664957 18 C 6.687072 4.391047 4.274778 3.672808 4.350929 19 C 10.359599 8.947431 8.921868 8.919591 9.277954 20 C 7.392657 5.362225 5.284586 4.937094 5.489364 21 C 8.369129 6.395289 6.521563 6.142864 6.775343 22 C 9.241715 7.469131 7.585649 7.340083 7.892941 23 C 9.243487 7.657857 7.619691 7.538480 7.942942 24 C 8.369285 6.821715 6.595875 6.599880 6.886232 25 C 7.401541 5.630858 5.344855 5.240322 5.575346 26 C 3.313413 2.515638 1.525461 2.537343 2.997910 27 C 3.740088 3.584093 2.536408 3.621037 3.662584 28 C 4.397360 4.719190 3.806082 4.763616 4.651705 29 C 4.696376 5.076711 4.348453 5.118538 5.091579 30 C 4.358248 4.386367 3.844263 4.417067 4.633867 31 C 3.668102 3.103792 2.557269 3.122687 3.614678 32 H 3.131557 4.464275 5.221898 6.638352 7.639457 33 H 1.080373 2.860425 3.598907 4.874853 5.922944 34 H 4.404443 2.664642 1.930541 2.481066 3.076162 35 H 4.909201 2.737899 2.163812 1.091708 2.153263 36 H 8.162220 5.770366 5.884688 4.952555 5.661472 37 H 8.609297 6.547469 6.810240 6.305166 7.047574 38 H 10.073318 8.326979 8.544594 8.268851 8.869988 39 H 8.619629 7.278319 6.937863 7.076267 7.229313 40 H 6.861829 5.150097 4.633917 4.619389 4.804907 41 H 4.036846 3.830740 2.733551 3.865130 3.816592 42 H 5.526389 6.123673 5.431263 6.168390 6.054344 43 H 4.998209 5.062703 4.689751 5.088633 5.344594 44 H 2.719646 1.089644 2.184942 2.812692 4.224809 45 H 3.297449 1.089273 2.176718 2.737926 4.183657 46 H 6.080904 4.222874 2.784302 2.169418 1.091289 47 H 6.848284 4.710606 3.511981 2.171148 1.091836 48 H 5.884166 4.244409 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717522 3.027107 2.500914 3.716478 1.399132 22 C 5.973030 4.402171 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542485 4.933600 3.763206 2.452063 2.418972 25 C 4.161137 3.753888 2.487172 3.717287 1.398358 26 C 3.869685 6.254408 5.761668 10.287698 6.766974 27 C 4.877201 7.243025 6.561262 10.529266 7.377176 28 C 6.126730 8.530421 7.909931 11.864805 8.754477 29 C 6.576018 8.989365 8.553692 12.909118 9.548788 30 C 5.870215 8.219292 7.962835 12.722183 9.092857 31 C 4.531557 6.861866 6.611882 11.478704 7.764398 32 H 6.787017 7.986743 7.085027 8.883276 7.166512 33 H 5.739702 7.646814 7.230617 11.274930 8.085946 34 H 2.439517 4.188725 3.174134 7.094010 3.779771 35 H 2.120372 4.267240 4.332033 9.797818 5.703133 36 H 3.489436 1.079299 2.205185 6.597048 2.932811 37 H 4.820146 2.742026 2.723896 4.581582 2.158338 38 H 6.858702 5.066071 4.644081 2.673057 3.401434 39 H 6.184585 5.870650 4.631903 2.673274 3.401518 40 H 3.784776 4.022176 2.686910 4.590049 2.148122 41 H 4.899605 7.145153 6.289961 9.773812 6.919519 42 H 7.639157 10.054625 9.629203 13.927027 10.618564 43 H 6.511059 8.775808 8.659591 13.610914 9.864587 44 H 3.387168 5.160296 5.010095 9.858351 6.122603 45 H 2.569914 3.956432 3.547393 8.105463 4.479204 46 H 2.769310 4.791235 4.198026 8.597349 5.102069 47 H 2.685099 4.464726 4.392278 9.448301 5.588326 48 H 3.436945 5.698731 5.407156 10.257707 6.537257 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031414 9.070326 9.025233 7.924687 6.718153 27 C 8.701687 9.608484 9.365061 8.151055 7.068855 28 C 10.081787 10.989871 10.723906 9.488924 8.429806 29 C 10.838633 11.845672 11.705925 10.526304 9.386651 30 C 10.316387 11.422354 11.444674 10.359996 9.132631 31 C 8.962925 10.091689 10.173530 9.140138 7.882109 32 H 7.934775 8.373451 8.096608 7.338655 6.842785 33 H 9.088243 10.046610 10.107751 9.218028 8.169432 34 H 5.104202 5.995038 5.838667 4.726313 3.538471 35 H 6.797003 8.065398 8.393767 7.543034 6.170865 36 H 2.929284 4.246338 5.260325 5.271318 4.275248 37 H 1.083866 2.131749 3.383434 3.868041 3.397047 38 H 2.144822 1.083636 2.155210 3.403632 3.868177 39 H 3.868139 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388150 2.140542 1.082824 41 H 8.262937 9.055486 8.680456 7.413540 6.432243 42 H 11.915332 12.911623 12.743476 11.543418 10.425227 43 H 11.040838 12.198887 12.304759 11.266738 10.006878 44 H 7.076336 8.228544 8.539573 7.771791 6.543357 45 H 5.409760 6.502842 6.797705 6.086198 4.905029 46 H 6.455201 7.444961 7.325297 6.172296 4.940593 47 H 6.782797 7.941763 8.097570 7.136013 5.821893 48 H 7.837314 8.942416 8.944911 7.838001 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713534 2.389470 1.382172 32 H 5.625092 5.611936 6.428199 7.187809 7.199032 33 H 3.166842 3.691511 4.096179 4.084650 3.606270 34 H 3.200383 3.617375 4.999688 5.880587 5.636047 35 H 2.762820 4.037546 4.989291 5.046447 4.094392 36 H 7.308976 8.318694 9.600873 10.029827 9.215948 37 H 8.331196 9.141969 10.507861 11.150808 10.504397 38 H 10.045578 10.629497 12.012642 12.838419 12.368616 39 H 8.148614 8.191004 9.476298 10.606228 10.581314 40 H 5.904674 6.138720 7.477585 8.484093 8.322507 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740346 3.988565 4.921025 4.976212 4.040800 45 H 3.461033 4.488507 5.708019 6.129328 5.423654 46 H 3.319635 3.649025 4.727644 5.433298 5.217093 47 H 4.007773 4.724217 5.633697 5.956782 5.404698 48 H 2.671907 3.194785 3.927238 4.236250 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465198 0.000000 33 H 3.108785 4.161478 0.000000 34 H 4.434502 5.026280 4.983530 0.000000 35 H 2.828089 7.126639 4.779201 3.483161 0.000000 36 H 7.861176 8.797845 8.573780 5.229413 5.211595 37 H 9.128994 8.395769 9.261220 5.631926 6.806405 38 H 11.022511 9.126112 10.880850 7.017211 8.931430 39 H 9.437299 7.385221 9.495156 5.012562 8.081808 40 H 7.130584 6.482188 7.592379 2.756403 5.633070 41 H 3.363428 5.278344 4.255329 3.182957 4.521416 42 H 3.383811 7.965932 4.848988 6.933384 6.052597 43 H 2.132516 7.984709 4.102606 6.554028 4.562902 44 H 2.800496 5.158914 2.676961 3.644996 2.560717 45 H 4.099155 4.603015 3.783552 2.559582 3.028949 46 H 4.242062 7.415984 6.260330 2.653059 3.060132 47 H 4.428563 8.596703 6.840264 3.880954 2.513984 48 H 3.069159 7.887778 5.750801 3.754125 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317096 0.000000 38 H 4.708591 2.455899 0.000000 39 H 6.282703 4.951773 4.298338 0.000000 40 H 4.744386 4.292370 4.950989 2.470146 0.000000 41 H 8.221100 8.814488 10.098863 7.350869 5.456153 42 H 11.091090 12.233059 13.909563 11.582317 9.502402 43 H 9.723625 11.145049 13.113287 11.540870 9.239109 44 H 6.055934 7.086827 9.032267 8.286769 6.107953 45 H 4.864876 5.512988 7.318570 6.656110 4.599108 46 H 5.798772 6.885353 8.468904 6.399575 4.061848 47 H 5.351684 6.963153 8.869848 7.555696 5.164634 48 H 6.691897 8.110833 9.929612 8.105630 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479363 5.975337 4.514462 0.000000 45 H 4.571334 7.187097 6.069802 1.770077 0.000000 46 H 3.490879 6.386967 6.050418 4.763263 4.411891 47 H 4.893549 6.869837 5.982833 4.908572 4.829293 48 H 3.558073 5.131267 4.544442 4.417569 4.745168 46 47 48 46 H 0.000000 47 H 1.773175 0.000000 48 H 1.772523 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298764 0.0724516 0.0654917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456983224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000348 0.000000624 0.000000281 2 9 -0.000000064 0.000001337 0.000000649 3 9 -0.000000641 0.000000413 0.000000082 4 8 -0.000000383 0.000000526 -0.000000636 5 7 0.000000735 -0.000001380 0.000000774 6 7 0.000000495 -0.000000563 0.000000014 7 7 0.000001203 -0.000000630 0.000000769 8 7 0.000000076 -0.000000042 -0.000000448 9 7 -0.000000143 -0.000002343 -0.000000841 10 6 0.000001214 -0.000000322 -0.000000152 11 6 0.000000727 0.000000245 0.000000360 12 6 0.000000939 0.000001454 0.000000430 13 6 0.000000051 -0.000000757 0.000000655 14 6 -0.000000142 0.000000956 -0.000000218 15 6 -0.000000935 0.000000408 -0.000000299 16 6 -0.000000103 0.000000932 0.000000543 17 6 0.000000331 0.000000201 0.000000066 18 6 -0.000000437 0.000000006 0.000000290 19 6 -0.000001110 -0.000001368 -0.000001680 20 6 -0.000000318 -0.000000503 -0.000000746 21 6 0.000000050 -0.000000714 0.000000063 22 6 -0.000000448 -0.000001055 -0.000000482 23 6 0.000000127 -0.000001590 -0.000000656 24 6 -0.000000426 -0.000001184 -0.000000678 25 6 -0.000000499 -0.000000783 -0.000000554 26 6 0.000000558 0.000000556 0.000000083 27 6 -0.000000607 0.000000399 0.000000416 28 6 0.000000089 0.000000637 -0.000000492 29 6 -0.000000021 0.000000820 0.000000653 30 6 -0.000000141 0.000001241 0.000000654 31 6 0.000000588 0.000000915 -0.000000017 32 1 0.000001003 -0.000001388 0.000000187 33 1 0.000000962 0.000000169 0.000000685 34 1 -0.000000193 -0.000000237 0.000000002 35 1 0.000000091 0.000000766 0.000000578 36 1 -0.000000163 0.000000233 0.000000049 37 1 0.000000043 -0.000000533 -0.000000147 38 1 -0.000000101 -0.000001266 -0.000000592 39 1 -0.000000640 -0.000001294 -0.000001007 40 1 -0.000000438 -0.000000593 -0.000000607 41 1 -0.000000309 -0.000000023 -0.000000046 42 1 -0.000000019 0.000001093 0.000000335 43 1 0.000000276 0.000001477 0.000000766 44 1 0.000000737 0.000000280 0.000000836 45 1 0.000000429 0.000000042 0.000000272 46 1 -0.000000718 0.000000640 -0.000000193 47 1 -0.000000682 0.000001170 -0.000000041 48 1 -0.000000695 0.000001028 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002343 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000839 RMS 0.000000185 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= 6.09D-11 DEPred=-5.84D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00225 0.00274 0.00308 0.00429 0.00572 Eigenvalues --- 0.00849 0.01004 0.01261 0.01572 0.01653 Eigenvalues --- 0.01837 0.01952 0.02113 0.02125 0.02126 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02264 0.02266 0.02287 Eigenvalues --- 0.02289 0.02302 0.02324 0.02340 0.02471 Eigenvalues --- 0.02522 0.02662 0.02841 0.03380 0.04362 Eigenvalues --- 0.04741 0.04991 0.05184 0.05444 0.05534 Eigenvalues --- 0.05609 0.06010 0.06756 0.07113 0.07248 Eigenvalues --- 0.07690 0.08538 0.08573 0.09611 0.12769 Eigenvalues --- 0.14926 0.15693 0.15805 0.15968 0.15973 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16026 0.16119 0.16219 0.17377 0.17418 Eigenvalues --- 0.18755 0.19319 0.21424 0.22011 0.22029 Eigenvalues --- 0.22524 0.23044 0.23285 0.23429 0.23701 Eigenvalues --- 0.24140 0.24516 0.24801 0.24897 0.25000 Eigenvalues --- 0.25022 0.25496 0.25807 0.26309 0.26575 Eigenvalues --- 0.28443 0.29301 0.29584 0.30353 0.31139 Eigenvalues --- 0.33020 0.33475 0.34042 0.34550 0.34666 Eigenvalues --- 0.34713 0.34927 0.34988 0.35306 0.35487 Eigenvalues --- 0.35536 0.35572 0.35596 0.35611 0.35691 Eigenvalues --- 0.35941 0.36027 0.36118 0.36313 0.37595 Eigenvalues --- 0.39510 0.40436 0.40863 0.42665 0.42782 Eigenvalues --- 0.43483 0.45178 0.45971 0.46112 0.47000 Eigenvalues --- 0.47088 0.47291 0.47455 0.47973 0.48220 Eigenvalues --- 0.48603 0.49458 0.50331 0.51622 0.52304 Eigenvalues --- 0.52733 0.53879 0.54995 0.55897 0.60090 Eigenvalues --- 0.66922 0.67465 1.30940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.96373094D-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: 0.35960 0.64040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56254 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85733 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 0.00000 1.94774 A28 1.93267 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90808 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89024 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10934 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -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 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.118606D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978183 7.926498 6.674004 2 9 0 -1.988335 10.819591 2.821612 3 9 0 2.368715 9.374737 -0.053908 4 8 0 1.084365 8.418136 4.471009 5 7 0 1.125673 11.198107 5.088917 6 7 0 2.144315 10.918986 5.933759 7 7 0 2.700476 12.625140 4.565936 8 7 0 -0.492534 7.381472 6.490037 9 7 0 3.769633 4.254523 11.989563 10 6 0 3.060401 11.797996 5.581551 11 6 0 1.478395 12.214613 4.284365 12 6 0 -0.101741 10.427996 5.116289 13 6 0 -0.055007 9.191343 4.180187 14 6 0 -1.351353 8.339591 4.374188 15 6 0 -1.369541 7.118382 3.444127 16 6 0 -1.478631 7.879735 5.803601 17 6 0 -2.193943 7.228497 8.034324 18 6 0 -0.874658 7.012516 7.765524 19 6 0 2.985508 4.722229 11.278206 20 6 0 0.120910 6.429461 8.682175 21 6 0 -0.114443 6.371112 10.060136 22 6 0 0.818300 5.809788 10.914035 23 6 0 2.013882 5.301487 10.396964 24 6 0 2.264280 5.361316 9.023431 25 6 0 1.322267 5.921819 8.177749 26 6 0 0.070374 9.649149 2.730453 27 6 0 1.179549 9.294259 1.966900 28 6 0 1.284310 9.733452 0.659021 29 6 0 0.321856 10.524078 0.058192 30 6 0 -0.789952 10.885346 0.808454 31 6 0 -0.892055 10.445682 2.114849 32 1 0 4.019508 11.849518 6.077713 33 1 0 0.822118 12.620292 3.528104 34 1 0 0.911358 7.972177 5.323320 35 1 0 -2.207658 8.975370 4.141049 36 1 0 -2.744215 7.002668 8.934929 37 1 0 -1.027463 6.781927 10.475338 38 1 0 0.629015 5.770678 11.980294 39 1 0 3.191427 4.966969 8.624135 40 1 0 1.510887 5.962789 7.112268 41 1 0 1.954274 8.676529 2.399726 42 1 0 0.442383 10.846393 -0.968797 43 1 0 -1.578169 11.502443 0.394348 44 1 0 -0.929924 11.080882 4.842105 45 1 0 -0.239465 10.104777 6.147346 46 1 0 -0.487736 6.499153 3.617005 47 1 0 -2.260811 6.514965 3.627521 48 1 0 -1.377720 7.428441 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918406 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647493 4.234263 4.799949 0.000000 5 N 5.482478 3.870529 5.596292 2.848115 0.000000 6 N 5.978540 5.174373 6.187667 3.085026 1.352516 7 N 7.666052 5.318611 5.658458 4.507739 2.188592 8 N 2.551342 5.245516 7.415057 2.763650 4.375893 9 N 9.341927 12.661187 13.161473 9.004166 10.140158 10 C 7.255787 5.836461 6.173250 4.069579 2.084640 11 C 6.630188 4.012972 5.261005 3.821431 1.343503 12 C 4.117996 2.996353 5.826101 2.421317 1.449264 13 C 4.045233 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994434 5.875242 2.438907 3.849365 15 C 3.697686 3.803864 5.594814 2.960659 5.057231 16 C 1.734486 4.218390 7.165718 2.938473 4.278407 17 C 1.718345 6.333294 9.531196 4.985957 5.954249 18 C 2.539999 6.338483 8.788804 4.082569 5.355812 19 C 8.187284 11.551230 12.265523 7.975713 9.148949 20 C 3.984752 7.620260 9.489280 4.755733 6.054836 21 C 4.699587 8.700384 10.838899 6.071721 7.039232 22 C 6.072200 9.922834 11.636512 6.956066 7.941062 23 C 6.758094 10.190838 11.222210 6.759767 7.983383 24 C 6.291533 9.291935 9.925550 5.609001 7.130565 25 C 4.977334 7.977246 8.987651 4.475278 6.117086 26 C 5.273785 2.369921 3.620821 2.360742 3.012521 27 C 6.427623 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037485 4.668443 29 C 7.836239 3.613972 2.350146 4.948673 5.138933 30 C 6.924435 2.343768 3.605938 4.797342 4.699979 31 C 5.611070 1.356890 4.059933 3.683567 3.671845 32 H 8.044460 6.910653 6.815162 4.792802 3.126713 33 H 6.809602 3.411788 5.075076 4.314622 2.133282 34 H 4.117641 4.772267 5.745054 0.977366 3.241528 35 H 2.847753 2.278194 6.220961 3.355115 4.117052 36 H 2.453566 7.246579 10.609804 6.048814 6.882554 37 H 4.423290 8.706637 11.363173 6.571831 7.290553 38 H 6.768763 10.780701 12.682185 7.975321 8.786053 39 H 7.115189 9.734084 9.767994 5.796440 7.456017 40 H 4.919347 7.364972 7.983190 3.631377 5.625913 41 H 6.569713 4.507202 2.584488 2.261354 3.778450 42 H 8.867833 4.502923 2.591051 5.991666 6.106267 43 H 7.360809 2.554630 4.506213 5.763784 5.426082 44 H 4.183463 2.295844 6.145152 3.359359 2.073678 45 H 3.538763 3.824919 6.766913 2.721652 2.044320 46 H 4.193433 4.642266 5.468446 2.623608 5.181678 47 H 3.433381 4.387886 6.569910 3.940016 5.961189 48 H 4.592877 3.471639 4.882136 3.367358 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447070 6.433781 0.000000 9 N 9.150382 11.239242 7.628149 0.000000 10 C 1.317543 1.358377 5.740590 9.923186 0.000000 11 C 2.200591 1.319582 5.666464 11.312952 2.087823 12 C 2.440102 3.603158 3.364701 10.017046 3.477428 13 C 3.301028 4.419554 2.966896 9.999321 4.297002 14 C 4.615760 5.900849 2.476365 10.045209 5.734271 15 C 5.743697 6.938868 3.180555 10.374839 6.789091 16 C 4.730722 6.443262 1.300711 8.885526 6.000407 17 C 6.070632 8.069004 2.302828 7.749366 7.382720 18 C 5.265935 7.383800 1.381671 6.857002 6.569265 19 C 8.226209 10.372647 6.488059 1.157424 9.084270 20 C 5.639486 7.872994 2.467409 5.383526 6.861169 21 C 6.543099 8.787655 3.729529 4.825835 7.719354 22 C 7.257091 9.502104 4.874447 3.505136 8.325925 23 C 7.175897 9.386596 5.086505 2.591364 8.154019 24 C 6.359887 8.533620 4.254308 3.505570 7.342424 25 C 5.539218 7.738163 2.876188 4.826946 6.655133 26 C 4.021802 4.375267 4.426477 11.336561 4.656883 27 C 4.393915 4.490321 5.187812 11.513525 4.782468 28 C 5.474300 5.062743 6.533738 12.828744 5.625668 29 C 6.164382 5.512899 7.204709 13.912300 6.295235 30 C 5.905913 5.415592 6.681765 13.775878 6.200048 31 C 4.901799 4.864580 5.356423 12.552759 5.428506 32 H 2.098323 2.151024 6.363331 9.627895 1.081073 33 H 3.229524 2.146008 6.160081 12.258476 3.146860 34 H 3.252154 5.042286 1.918613 8.150429 4.395675 35 H 5.092262 6.131161 3.316611 10.936799 6.147740 36 H 6.945668 8.963535 3.345303 7.701513 8.242201 37 H 6.913853 9.108331 4.065492 5.629634 8.112997 38 H 8.084664 10.307633 5.830561 3.487448 9.120532 39 H 6.615215 8.680875 4.894463 3.488267 7.479132 40 H 5.133615 7.230895 2.532495 5.639869 6.228460 41 H 4.189763 4.565174 4.939098 10.715159 4.592502 42 H 7.109651 6.236682 8.277316 14.914505 7.118049 43 H 6.699432 6.080247 7.437637 14.682655 6.964966 44 H 3.266323 3.954846 4.073405 10.944002 4.121131 45 H 2.528036 4.182863 2.756425 9.188572 3.751830 46 H 5.641806 6.970860 3.005466 9.657292 6.672814 47 H 6.642234 7.926489 3.474426 10.554601 7.748802 48 H 6.090228 6.952532 4.187036 11.338819 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799097 2.544343 1.563212 0.000000 15 C 5.898162 3.918800 2.562606 1.535153 0.000000 16 C 5.462897 2.976887 2.526360 1.506947 2.481668 17 C 7.239449 4.809266 4.825162 3.916770 4.664941 18 C 6.687088 4.391053 4.274781 3.672810 4.350930 19 C 10.359586 8.947407 8.921860 8.919593 9.277973 20 C 7.392665 5.362220 5.284585 4.937096 5.489372 21 C 8.369180 6.395318 6.521583 6.142871 6.775342 22 C 9.241755 7.469149 7.585663 7.340089 7.892946 23 C 9.243480 7.657838 7.619685 7.538483 7.942959 24 C 8.369232 6.821661 6.595848 6.599878 6.886260 25 C 7.401491 5.630805 5.344826 5.240319 5.575372 26 C 3.313423 2.515639 1.525462 2.537343 2.997910 27 C 3.740110 3.584093 2.536407 3.621035 3.662581 28 C 4.397379 4.719191 3.806082 4.763615 4.651702 29 C 4.696384 5.076713 4.348454 5.118538 5.091576 30 C 4.358245 4.386370 3.844265 4.417068 4.633866 31 C 3.668098 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221894 6.638353 7.639455 33 H 1.080373 2.860421 3.598924 4.874857 5.922958 34 H 4.404455 2.664636 1.930539 2.481070 3.076172 35 H 4.909198 2.737901 2.163812 1.091708 2.153264 36 H 8.162264 5.770403 5.884701 4.952554 5.661450 37 H 8.609387 6.547532 6.810277 6.305177 7.047563 38 H 10.073384 8.327015 8.544618 8.268859 8.869988 39 H 8.619538 7.278239 6.937820 7.076262 7.229349 40 H 6.861734 5.150007 4.633862 4.619382 4.804947 41 H 4.036875 3.830738 2.733548 3.865126 3.816588 42 H 5.526397 6.123676 5.431264 6.168390 6.054340 43 H 4.998199 5.062708 4.689753 5.088635 5.344593 44 H 2.719636 1.089644 2.184943 2.812690 4.224809 45 H 3.297446 1.089273 2.176718 2.737931 4.183661 46 H 6.080915 4.222873 2.784298 2.169418 1.091289 47 H 6.848291 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451978 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452063 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254417 5.761671 10.287692 6.766974 27 C 4.877200 7.243029 6.561262 10.529262 7.377175 28 C 6.126729 8.530424 7.909932 11.864801 8.754476 29 C 6.576019 8.989371 8.553694 12.909113 9.548788 30 C 5.870219 8.219303 7.962839 12.722177 9.092858 31 C 4.531561 6.861879 6.611888 11.478698 7.764399 32 H 6.787035 7.986810 7.085066 8.883273 7.166541 33 H 5.739705 7.646836 7.230624 11.274916 8.085947 34 H 2.439521 4.188735 3.174140 7.094006 3.779774 35 H 2.120371 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742016 2.723896 4.581581 2.158338 38 H 6.858705 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022185 2.686913 4.590047 2.148122 41 H 4.899601 7.145152 6.289959 9.773808 6.919516 42 H 7.639158 10.054630 9.629205 13.927022 10.618564 43 H 6.511063 8.775821 8.659597 13.610908 9.864588 44 H 3.387167 5.160319 5.010094 9.858320 6.122591 45 H 2.569923 3.956471 3.547401 8.105431 4.479195 46 H 2.769311 4.791221 4.198031 8.597377 5.102084 47 H 2.685094 4.464696 4.392271 9.448319 5.588330 48 H 3.436944 5.698716 5.407158 10.257729 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031434 9.070341 9.025230 7.924664 6.718128 27 C 8.701706 9.608500 9.365059 8.151032 7.068831 28 C 10.081806 10.989887 10.723904 9.488902 8.429784 29 C 10.838652 11.845687 11.705922 10.526283 9.386629 30 C 10.316406 11.422369 11.444670 10.359975 9.132610 31 C 8.962945 10.091704 10.173526 9.140116 7.882088 32 H 7.934871 8.373535 8.096615 7.338586 6.842724 33 H 9.088281 10.046639 10.107742 9.217981 8.169387 34 H 5.104224 5.995055 5.838665 4.726290 3.538443 35 H 6.797007 8.065399 8.393765 7.543028 6.170858 36 H 2.929275 4.246332 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055501 8.680453 7.413515 6.432216 42 H 11.915350 12.911638 12.743474 11.543396 10.425206 43 H 11.040857 12.198902 12.304756 11.266718 10.006859 44 H 7.076355 8.228552 8.539547 7.771735 6.543303 45 H 5.409789 6.502856 6.797678 6.086135 4.904965 46 H 6.455206 7.444972 7.325322 6.172334 4.940629 47 H 6.782781 7.941756 8.097585 7.136049 5.821928 48 H 7.837316 8.942423 8.944930 7.838029 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625072 5.611907 6.428162 7.187771 7.199001 33 H 3.166869 3.691559 4.096230 4.084686 3.606286 34 H 3.200382 3.617373 4.999686 5.880585 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308987 8.318698 9.600877 10.029834 9.215960 37 H 8.331233 9.142004 10.507895 11.150842 10.504432 38 H 10.045604 10.629524 12.012669 12.838445 12.368642 39 H 8.148574 8.190963 9.476259 10.606190 10.581277 40 H 5.904627 6.138672 7.477541 8.484052 8.322469 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988571 4.921035 4.976223 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319628 3.649014 4.727632 5.433287 5.217085 47 H 4.007775 4.724215 5.633696 5.956783 5.404701 48 H 2.671910 3.194788 3.927239 4.236249 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465175 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026279 4.983547 0.000000 35 H 2.828094 7.126639 4.779194 3.483163 0.000000 36 H 7.861191 8.797931 8.573808 5.229425 5.211596 37 H 9.129031 8.395921 9.261291 5.631963 6.806414 38 H 11.022537 9.126237 10.880901 7.017237 8.931435 39 H 9.437262 7.385084 9.495078 5.012521 8.081798 40 H 7.130543 6.482057 7.592297 2.756340 5.633060 41 H 3.363428 5.278318 4.255382 3.182952 4.521415 42 H 3.383810 7.965889 4.849025 6.933383 6.052601 43 H 2.132516 7.984678 4.102608 6.554029 4.562908 44 H 2.800506 5.158915 2.676944 3.644988 2.560716 45 H 4.099160 4.603023 3.783543 2.559570 3.028955 46 H 4.242056 7.415979 6.260348 2.653069 3.060131 47 H 4.428567 8.596703 6.840274 3.880961 2.513987 48 H 3.069159 7.887772 5.750821 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814520 10.098889 7.350826 5.456099 42 H 11.091097 12.233093 13.909589 11.582280 9.502363 43 H 9.723640 11.145085 13.113312 11.540835 9.239074 44 H 6.055964 7.086878 9.032292 8.286690 6.107870 45 H 4.864923 5.513056 7.318604 6.656019 4.599008 46 H 5.798753 6.885347 8.468909 6.399624 4.061902 47 H 5.351646 6.963118 8.869829 7.555749 5.164694 48 H 6.691877 8.110827 9.929615 8.105667 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975349 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490867 6.386955 6.050411 4.763259 4.411892 47 H 4.893545 6.869837 5.982838 4.908572 4.829297 48 H 3.558077 5.131265 4.544440 4.417571 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451211768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000009 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2860 883. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000748 0.000000295 2 9 0.000000376 0.000001157 0.000000675 3 9 -0.000000381 0.000000361 -0.000000111 4 8 -0.000000144 -0.000000047 -0.000000148 5 7 0.000000753 -0.000000179 0.000000389 6 7 0.000000763 -0.000000652 0.000000217 7 7 0.000001129 -0.000000535 0.000000442 8 7 -0.000000242 0.000000104 -0.000000107 9 7 -0.000000383 -0.000002191 -0.000001081 10 6 0.000000967 -0.000000803 0.000000196 11 6 0.000000861 -0.000000104 0.000000550 12 6 0.000000521 0.000000226 0.000000385 13 6 0.000000009 0.000000306 0.000000177 14 6 -0.000000162 0.000000736 0.000000142 15 6 -0.000000663 0.000000832 -0.000000059 16 6 -0.000000018 0.000000410 0.000000156 17 6 -0.000000023 0.000000253 0.000000041 18 6 -0.000000192 -0.000000046 -0.000000094 19 6 -0.000000669 -0.000001660 -0.000001216 20 6 -0.000000242 -0.000000499 -0.000000385 21 6 -0.000000071 -0.000000720 -0.000000300 22 6 -0.000000022 -0.000001172 -0.000000574 23 6 -0.000000283 -0.000001392 -0.000000711 24 6 -0.000000508 -0.000001188 -0.000000639 25 6 -0.000000408 -0.000000760 -0.000000553 26 6 0.000000016 0.000000572 0.000000213 27 6 -0.000000186 0.000000361 0.000000035 28 6 -0.000000263 0.000000589 0.000000120 29 6 -0.000000046 0.000000953 0.000000360 30 6 0.000000138 0.000001152 0.000000567 31 6 0.000000146 0.000000954 0.000000470 32 1 0.000001042 -0.000001196 0.000000148 33 1 0.000000963 0.000000203 0.000000673 34 1 -0.000000186 -0.000000156 -0.000000149 35 1 -0.000000019 0.000000984 0.000000389 36 1 -0.000000045 0.000000288 0.000000102 37 1 0.000000074 -0.000000485 -0.000000145 38 1 -0.000000039 -0.000001227 -0.000000544 39 1 -0.000000683 -0.000001372 -0.000000974 40 1 -0.000000547 -0.000000634 -0.000000599 41 1 -0.000000322 0.000000059 -0.000000170 42 1 -0.000000085 0.000001105 0.000000395 43 1 0.000000270 0.000001454 0.000000756 44 1 0.000000678 0.000000465 0.000000603 45 1 0.000000533 0.000000056 0.000000350 46 1 -0.000000803 0.000000568 -0.000000253 47 1 -0.000000807 0.000001081 -0.000000042 48 1 -0.000000687 0.000001043 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 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 0.000000246 RMS 0.000000037 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= -7.82D-11 DEPred=-1.12D-10 R= 6.99D-01 Trust test= 6.99D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00280 0.00311 0.00431 0.00521 Eigenvalues --- 0.00850 0.00999 0.01268 0.01565 0.01652 Eigenvalues --- 0.01836 0.01954 0.02092 0.02125 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02226 0.02233 Eigenvalues --- 0.02237 0.02240 0.02263 0.02265 0.02284 Eigenvalues --- 0.02290 0.02301 0.02323 0.02341 0.02471 Eigenvalues --- 0.02521 0.02645 0.02832 0.03381 0.04372 Eigenvalues --- 0.04750 0.04972 0.05181 0.05437 0.05534 Eigenvalues --- 0.05609 0.06007 0.06754 0.07116 0.07221 Eigenvalues --- 0.07642 0.08565 0.08591 0.09596 0.12759 Eigenvalues --- 0.14957 0.15700 0.15822 0.15972 0.15976 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16025 0.16117 0.16227 0.17399 0.17453 Eigenvalues --- 0.18753 0.19355 0.21394 0.22027 0.22119 Eigenvalues --- 0.22616 0.23051 0.23263 0.23442 0.23694 Eigenvalues --- 0.24136 0.24529 0.24842 0.24944 0.24999 Eigenvalues --- 0.25073 0.25460 0.25801 0.26384 0.26695 Eigenvalues --- 0.28462 0.29267 0.29578 0.30330 0.31106 Eigenvalues --- 0.33021 0.33446 0.34051 0.34537 0.34666 Eigenvalues --- 0.34709 0.34938 0.34993 0.35294 0.35488 Eigenvalues --- 0.35536 0.35570 0.35596 0.35610 0.35695 Eigenvalues --- 0.35942 0.36026 0.36116 0.36318 0.37571 Eigenvalues --- 0.39565 0.40614 0.40879 0.42644 0.42780 Eigenvalues --- 0.43473 0.45292 0.45980 0.46113 0.47005 Eigenvalues --- 0.47088 0.47259 0.47421 0.47915 0.48239 Eigenvalues --- 0.48603 0.49376 0.50381 0.51680 0.52342 Eigenvalues --- 0.52739 0.53897 0.55076 0.55889 0.60093 Eigenvalues --- 0.67090 0.67547 1.30994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.61594043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33632066D-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 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.779612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926468 6.673992 2 9 0 -1.988325 10.819608 2.821625 3 9 0 2.368702 9.374729 -0.053916 4 8 0 1.084361 8.418120 4.471000 5 7 0 1.125688 11.198094 5.088916 6 7 0 2.144343 10.918959 5.933737 7 7 0 2.700484 12.625133 4.565931 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769639 4.254564 11.989582 10 6 0 3.060424 11.797972 5.581527 11 6 0 1.478397 12.214612 4.284373 12 6 0 -0.101728 10.427986 5.116295 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351357 8.339593 4.374188 15 6 0 -1.369558 7.118389 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193953 7.228468 8.034313 18 6 0 -0.874663 7.012506 7.765521 19 6 0 2.985511 4.722261 11.278220 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114461 6.371089 10.060133 22 6 0 0.818284 5.809776 10.914036 23 6 0 2.013884 5.301507 10.396974 24 6 0 2.264296 5.361358 9.023444 25 6 0 1.322280 5.921850 8.177758 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179543 9.294253 1.966895 28 6 0 1.284303 9.733451 0.659018 29 6 0 0.321853 10.524087 0.058196 30 6 0 -0.789949 10.885361 0.808464 31 6 0 -0.892051 10.445693 2.114857 32 1 0 4.019539 11.849486 6.077675 33 1 0 0.822109 12.620304 3.528129 34 1 0 0.911357 7.972165 5.323314 35 1 0 -2.207658 8.975379 4.141056 36 1 0 -2.744227 7.002628 8.934913 37 1 0 -1.027494 6.781880 10.475330 38 1 0 0.628987 5.770650 11.980293 39 1 0 3.191456 4.967035 8.624154 40 1 0 1.510913 5.962836 7.112279 41 1 0 1.954265 8.676514 2.399716 42 1 0 0.442380 10.846405 -0.968793 43 1 0 -1.578162 11.502467 0.394363 44 1 0 -0.929911 11.080876 4.842119 45 1 0 -0.239446 10.104763 6.147350 46 1 0 -0.487756 6.499154 3.616991 47 1 0 -2.260830 6.514977 3.627515 48 1 0 -1.377739 7.428454 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647498 4.234263 4.799948 0.000000 5 N 5.482503 3.870521 5.596290 2.848120 0.000000 6 N 5.978574 5.174365 6.187647 3.085022 1.352515 7 N 7.666078 5.318595 5.658462 4.507752 2.188592 8 N 2.551342 5.245513 7.415058 2.763649 4.375887 9 N 9.341927 12.661176 13.161480 9.004164 10.140132 10 C 7.255819 5.836448 6.173233 4.069582 2.084640 11 C 6.630208 4.012958 5.261020 3.821446 1.343503 12 C 4.118017 2.996352 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875241 2.438906 3.849365 15 C 3.697671 3.803866 5.594812 2.960659 5.057232 16 C 1.734487 4.218393 7.165718 2.938474 4.278412 17 C 1.718345 6.333300 9.531197 4.985962 5.954268 18 C 2.539999 6.338483 8.788806 4.082572 5.355816 19 C 8.187284 11.551220 12.265530 7.975712 9.148926 20 C 3.984752 7.620256 9.489283 4.755735 6.054831 21 C 4.699586 8.700384 10.838909 6.071731 7.039244 22 C 6.072199 9.922832 11.636523 6.956075 7.941065 23 C 6.758094 10.190830 11.222216 6.759767 7.983365 24 C 6.291534 9.291924 9.925549 5.608992 7.130529 25 C 4.977336 7.977236 8.987649 4.475268 6.117054 26 C 5.273791 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668440 29 C 7.836242 3.613972 2.350146 4.948672 5.138927 30 C 6.924441 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671839 32 H 8.044495 6.910639 6.815137 4.792801 3.126712 33 H 6.809614 3.411773 5.075111 4.314642 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241527 35 H 2.847754 2.278197 6.220961 3.355115 4.117049 36 H 2.453566 7.246586 10.609805 6.048820 6.882578 37 H 4.423288 8.706643 11.363188 6.571848 7.290583 38 H 6.768761 10.780700 12.682200 7.975333 8.786065 39 H 7.115191 9.734068 9.767988 5.796423 7.455965 40 H 4.919351 7.364959 7.983181 3.631353 5.625863 41 H 6.569714 4.507202 2.584488 2.261352 3.778452 42 H 8.867836 4.502923 2.591051 5.991665 6.106261 43 H 7.360815 2.554630 4.506214 5.763783 5.426073 44 H 4.183480 2.295843 6.145157 3.359359 2.073677 45 H 3.538793 3.824922 6.766912 2.721651 2.044321 46 H 4.193418 4.642267 5.468441 2.623607 5.181680 47 H 3.433357 4.387888 6.569908 3.940016 5.961190 48 H 4.592864 3.471639 4.882134 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447067 6.433780 0.000000 9 N 9.150355 11.239222 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923162 0.000000 11 C 2.200591 1.319582 5.666460 11.312930 2.087823 12 C 2.440103 3.603158 3.364690 10.017020 3.477428 13 C 3.301024 4.419557 2.966893 9.999314 4.297000 14 C 4.615760 5.900850 2.476367 10.045212 5.734271 15 C 5.743694 6.938871 3.180565 10.374861 6.789090 16 C 4.730731 6.443268 1.300711 8.885526 6.000416 17 C 6.070663 8.069026 2.302828 7.749366 7.382750 18 C 5.265947 7.383809 1.381671 6.857002 6.569279 19 C 8.226186 10.372630 6.488059 1.157424 9.084251 20 C 5.639487 7.872996 2.467409 5.383526 6.861174 21 C 6.543123 8.787676 3.729530 4.825835 7.719383 22 C 7.257105 9.502116 4.874448 3.505135 8.325944 23 C 7.175881 9.386585 5.086506 2.591364 8.154007 24 C 6.359844 8.533588 4.254308 3.505569 7.342385 25 C 5.539180 7.738136 2.876188 4.826946 6.655101 26 C 4.021789 4.375265 4.426475 11.336557 4.656872 27 C 4.393899 4.490324 5.187812 11.513527 4.782456 28 C 5.474282 5.062742 6.533739 12.828747 5.625651 29 C 6.164363 5.512889 7.204710 13.912300 6.295215 30 C 5.905897 5.415578 6.681764 13.775874 6.200029 31 C 4.901786 4.864568 5.356422 12.552752 5.428491 32 H 2.098323 2.151024 6.363332 9.627872 1.081073 33 H 3.229524 2.146008 6.160076 12.258454 3.146860 34 H 3.252148 5.042293 1.918613 8.150427 4.395675 35 H 5.092261 6.131157 3.316610 10.936797 6.147737 36 H 6.945705 8.963562 3.345303 7.701513 8.242238 37 H 6.913901 9.108371 4.065494 5.629633 8.113048 38 H 8.084691 10.307658 5.830563 3.487448 9.120565 39 H 6.615148 8.680823 4.894462 3.488268 7.479067 40 H 5.133552 7.230849 2.532494 5.639868 6.228403 41 H 4.189749 4.565185 4.939099 10.715164 4.592495 42 H 7.109631 6.236671 8.277317 14.914505 7.118028 43 H 6.699417 6.080227 7.437636 14.682648 6.964946 44 H 3.266326 3.954843 4.073391 10.943972 4.121131 45 H 2.528042 4.182863 2.756410 9.188539 3.751833 46 H 5.641803 6.970867 3.005480 9.657322 6.672815 47 H 6.642234 7.926492 3.474438 10.554628 7.748803 48 H 6.090222 6.952533 4.187046 11.338842 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976889 2.526361 1.506948 2.481668 17 C 7.239464 4.809278 4.825167 3.916770 4.664935 18 C 6.687091 4.391051 4.274782 3.672811 4.350935 19 C 10.359566 8.947384 8.921853 8.919596 9.277994 20 C 7.392661 5.362209 5.284583 4.937097 5.489383 21 C 8.369191 6.395320 6.521588 6.142874 6.775349 22 C 9.241759 7.469143 7.585666 7.340091 7.892957 23 C 9.243465 7.657818 7.619680 7.538486 7.942978 24 C 8.369201 6.821629 6.595836 6.599881 6.886284 25 C 7.401464 5.630774 5.344814 5.240321 5.575394 26 C 3.313427 2.515640 1.525462 2.537343 2.997910 27 C 3.740123 3.584093 2.536407 3.621034 3.662580 28 C 4.397389 4.719192 3.806082 4.763614 4.651700 29 C 4.696386 5.076713 4.348454 5.118538 5.091575 30 C 4.358239 4.386371 3.844265 4.417069 4.633866 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860419 3.598934 4.874859 5.922966 34 H 4.404463 2.664631 1.930538 2.481072 3.076178 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162283 5.770418 5.884708 4.952553 5.661442 37 H 8.609414 6.547548 6.810289 6.305180 7.047563 38 H 10.073397 8.327016 8.544625 8.268862 8.869996 39 H 8.619492 7.278195 6.937801 7.076264 7.229379 40 H 6.861692 5.149965 4.633842 4.619384 4.804977 41 H 4.036895 3.830739 2.733548 3.865124 3.816586 42 H 5.526398 6.123677 5.431264 6.168390 6.054339 43 H 4.998188 5.062707 4.689753 5.088636 5.344593 44 H 2.719630 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766974 27 C 4.877200 7.243031 6.561264 10.529264 7.377177 28 C 6.126729 8.530426 7.909934 11.864804 8.754479 29 C 6.576020 8.989373 8.553696 12.909113 9.548789 30 C 5.870220 8.219306 7.962840 12.722173 9.092857 31 C 4.531563 6.861883 6.611888 11.478692 7.764398 32 H 6.787045 7.986846 7.085083 8.883255 7.166550 33 H 5.739706 7.646843 7.230623 11.274897 8.085940 34 H 2.439524 4.188741 3.174144 7.094004 3.779776 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289961 9.773813 6.919519 42 H 7.639159 10.054632 9.629206 13.927023 10.618566 43 H 6.511065 8.775825 8.659598 13.610902 9.864587 44 H 3.387164 5.160325 5.010086 9.858292 6.122575 45 H 2.569927 3.956488 3.547398 8.105400 4.479179 46 H 2.769311 4.791215 4.198039 8.597404 5.102100 47 H 2.685093 4.464685 4.392276 9.448345 5.588343 48 H 3.436944 5.698711 5.407162 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031440 9.070345 9.025227 7.924656 6.718120 27 C 8.701714 9.608508 9.365061 8.151027 7.068825 28 C 10.081814 10.989895 10.723907 9.488899 8.429780 29 C 10.838658 11.845693 11.705923 10.526279 9.386625 30 C 10.316410 11.422372 11.444668 10.359968 9.132604 31 C 8.962949 10.091706 10.173522 9.140107 7.882079 32 H 7.934908 8.373561 8.096605 7.338545 6.842691 33 H 9.088285 10.046638 10.107726 9.217955 8.169363 34 H 5.104234 5.995062 5.838664 4.726280 3.538432 35 H 6.797005 8.065398 8.393763 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055511 8.680458 7.413512 6.432211 42 H 11.915357 12.911644 12.743475 11.543393 10.425203 43 H 11.040859 12.198902 12.304752 11.266710 10.006852 44 H 7.076350 8.228540 8.539522 7.771701 6.543272 45 H 5.409788 6.502846 6.797651 6.086094 4.904927 46 H 6.455217 7.444988 7.325348 6.172366 4.940658 47 H 6.782786 7.941766 8.097608 7.136081 5.821958 48 H 7.837324 8.942435 8.944949 7.838054 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611889 6.428138 7.187745 7.198978 33 H 3.166884 3.691588 4.096259 4.084705 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308991 8.318701 9.600879 10.029837 9.215964 37 H 8.331244 9.142017 10.507908 11.150853 10.504441 38 H 10.045612 10.629535 12.012680 12.838454 12.368647 39 H 8.148560 8.190952 9.476251 10.606181 10.581266 40 H 5.904612 6.138658 7.477531 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319627 3.649011 4.727628 5.433285 5.217084 47 H 4.007775 4.724214 5.633694 5.956782 5.404702 48 H 2.671910 3.194787 3.927238 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026278 4.983558 0.000000 35 H 2.828096 7.126638 4.779188 3.483164 0.000000 36 H 7.861197 8.797975 8.573817 5.229431 5.211595 37 H 9.129040 8.395983 9.261307 5.631979 6.806412 38 H 11.022541 9.126280 10.880906 7.017248 8.931433 39 H 9.437248 7.385012 9.495040 5.012505 8.081796 40 H 7.130530 6.481995 7.592263 2.756314 5.633059 41 H 3.363428 5.278303 4.255416 3.182952 4.521414 42 H 3.383810 7.965861 4.849043 6.933383 6.052602 43 H 2.132515 7.984654 4.102602 6.554029 4.562910 44 H 2.800508 5.158916 2.676935 3.644983 2.560711 45 H 4.099162 4.603028 3.783538 2.559562 3.028958 46 H 4.242055 7.415977 6.260361 2.653077 3.060131 47 H 4.428568 8.596703 6.840278 3.880967 2.513987 48 H 3.069159 7.887765 5.750830 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951772 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814536 10.098904 7.350816 5.456085 42 H 11.091099 12.233104 13.909598 11.582272 9.502354 43 H 9.723644 11.145092 13.113314 11.540823 9.239064 44 H 6.055973 7.086886 9.032286 8.286646 6.107830 45 H 4.864944 5.513073 7.318602 6.655967 4.598957 46 H 5.798745 6.885351 8.468923 6.399662 4.061939 47 H 5.351631 6.963111 8.869835 7.555789 5.164735 48 H 6.691868 8.110828 9.929624 8.105696 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763257 4.411893 47 H 4.893542 6.869837 5.982840 4.908568 4.829299 48 H 3.558076 5.131264 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451408959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000041 0.000000739 0.000000278 2 9 0.000000360 0.000001122 0.000000697 3 9 -0.000000436 0.000000393 -0.000000082 4 8 -0.000000146 -0.000000084 -0.000000053 5 7 0.000000689 -0.000000065 0.000000376 6 7 0.000000810 -0.000000615 0.000000145 7 7 0.000001031 -0.000000534 0.000000425 8 7 -0.000000179 0.000000041 -0.000000065 9 7 -0.000000505 -0.000002135 -0.000001192 10 6 0.000000983 -0.000000853 0.000000353 11 6 0.000000997 -0.000000144 0.000000490 12 6 0.000000472 0.000000112 0.000000396 13 6 0.000000110 0.000000427 0.000000156 14 6 -0.000000192 0.000000621 0.000000199 15 6 -0.000000630 0.000000883 -0.000000029 16 6 -0.000000270 0.000000515 0.000000059 17 6 -0.000000122 0.000000299 0.000000103 18 6 -0.000000147 -0.000000057 -0.000000181 19 6 -0.000000333 -0.000001841 -0.000000918 20 6 -0.000000228 -0.000000509 -0.000000314 21 6 -0.000000105 -0.000000666 -0.000000330 22 6 -0.000000171 -0.000001088 -0.000000531 23 6 -0.000000367 -0.000001360 -0.000000758 24 6 -0.000000506 -0.000001171 -0.000000849 25 6 -0.000000408 -0.000000782 -0.000000600 26 6 -0.000000027 0.000000552 0.000000242 27 6 -0.000000183 0.000000362 0.000000018 28 6 -0.000000182 0.000000541 0.000000101 29 6 -0.000000071 0.000000973 0.000000334 30 6 0.000000152 0.000001151 0.000000531 31 6 0.000000149 0.000000942 0.000000516 32 1 0.000001054 -0.000001166 0.000000143 33 1 0.000000968 0.000000203 0.000000668 34 1 -0.000000167 -0.000000115 -0.000000181 35 1 -0.000000046 0.000000981 0.000000365 36 1 -0.000000017 0.000000269 0.000000096 37 1 0.000000087 -0.000000500 -0.000000146 38 1 -0.000000034 -0.000001246 -0.000000509 39 1 -0.000000643 -0.000001393 -0.000000971 40 1 -0.000000554 -0.000000630 -0.000000587 41 1 -0.000000325 0.000000078 -0.000000167 42 1 -0.000000090 0.000001104 0.000000403 43 1 0.000000262 0.000001456 0.000000752 44 1 0.000000674 0.000000489 0.000000589 45 1 0.000000549 0.000000030 0.000000342 46 1 -0.000000822 0.000000562 -0.000000270 47 1 -0.000000807 0.000001075 -0.000000049 48 1 -0.000000679 0.000001034 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 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 0.000000082 RMS 0.000000021 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= -2.82D-11 DEPred=-9.78D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00279 0.00310 0.00429 0.00540 Eigenvalues --- 0.00849 0.00998 0.01260 0.01564 0.01654 Eigenvalues --- 0.01837 0.01954 0.02087 0.02125 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02262 0.02265 0.02284 Eigenvalues --- 0.02291 0.02301 0.02327 0.02342 0.02471 Eigenvalues --- 0.02521 0.02642 0.02831 0.03380 0.04370 Eigenvalues --- 0.04748 0.04974 0.05178 0.05441 0.05535 Eigenvalues --- 0.05612 0.06006 0.06752 0.07114 0.07228 Eigenvalues --- 0.07625 0.08563 0.08574 0.09606 0.12767 Eigenvalues --- 0.15015 0.15676 0.15826 0.15972 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16024 0.16117 0.16238 0.17405 0.17474 Eigenvalues --- 0.18765 0.19378 0.21409 0.22027 0.22097 Eigenvalues --- 0.22605 0.23054 0.23247 0.23431 0.23690 Eigenvalues --- 0.24136 0.24526 0.24842 0.24944 0.24999 Eigenvalues --- 0.25072 0.25457 0.25802 0.26409 0.26706 Eigenvalues --- 0.28457 0.29275 0.29581 0.30336 0.31119 Eigenvalues --- 0.33018 0.33398 0.34060 0.34545 0.34675 Eigenvalues --- 0.34709 0.34935 0.34985 0.35240 0.35492 Eigenvalues --- 0.35535 0.35571 0.35595 0.35611 0.35697 Eigenvalues --- 0.35943 0.36010 0.36112 0.36325 0.37548 Eigenvalues --- 0.39498 0.40585 0.40878 0.42669 0.42777 Eigenvalues --- 0.43475 0.45288 0.45972 0.46113 0.47002 Eigenvalues --- 0.47114 0.47292 0.47445 0.47925 0.48248 Eigenvalues --- 0.48602 0.49517 0.50348 0.51736 0.52332 Eigenvalues --- 0.52739 0.53885 0.55053 0.55866 0.60082 Eigenvalues --- 0.67032 0.67612 1.30977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.08258145D-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= 2.32354858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 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-0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.192451D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926464 6.673991 2 9 0 -1.988325 10.819610 2.821627 3 9 0 2.368699 9.374727 -0.053919 4 8 0 1.084361 8.418119 4.470999 5 7 0 1.125690 11.198093 5.088916 6 7 0 2.144345 10.918956 5.933737 7 7 0 2.700489 12.625129 4.565931 8 7 0 -0.492536 7.381476 6.490039 9 7 0 3.769640 4.254570 11.989583 10 6 0 3.060427 11.797968 5.581527 11 6 0 1.478402 12.214610 4.284373 12 6 0 -0.101727 10.427987 5.116295 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351357 8.339595 4.374188 15 6 0 -1.369560 7.118390 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193954 7.228464 8.034312 18 6 0 -0.874664 7.012506 7.765521 19 6 0 2.985512 4.722265 11.278221 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114465 6.371083 10.060133 22 6 0 0.818280 5.809771 10.914036 23 6 0 2.013884 5.301510 10.396975 24 6 0 2.264300 5.361367 9.023446 25 6 0 1.322284 5.921858 8.177759 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179541 9.294252 1.966894 28 6 0 1.284300 9.733449 0.659017 29 6 0 0.321851 10.524087 0.058196 30 6 0 -0.789950 10.885362 0.808464 31 6 0 -0.892051 10.445693 2.114858 32 1 0 4.019543 11.849480 6.077675 33 1 0 0.822114 12.620303 3.528129 34 1 0 0.911358 7.972166 5.323314 35 1 0 -2.207658 8.975381 4.141057 36 1 0 -2.744229 7.002621 8.934911 37 1 0 -1.027501 6.781867 10.475328 38 1 0 0.628981 5.770639 11.980292 39 1 0 3.191463 4.967051 8.624157 40 1 0 1.510919 5.962849 7.112281 41 1 0 1.954263 8.676512 2.399714 42 1 0 0.442377 10.846405 -0.968793 43 1 0 -1.578163 11.502469 0.394364 44 1 0 -0.929909 11.080877 4.842119 45 1 0 -0.239445 10.104763 6.147350 46 1 0 -0.487758 6.499154 3.616990 47 1 0 -2.260832 6.514979 3.627515 48 1 0 -1.377741 7.428456 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870522 5.596292 2.848119 0.000000 6 N 5.978578 5.174366 6.187649 3.085021 1.352516 7 N 7.666082 5.318597 5.658464 4.507751 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375885 9 N 9.341927 12.661174 13.161482 9.004164 10.140128 10 C 7.255823 5.836449 6.173236 4.069581 2.084640 11 C 6.630212 4.012960 5.261021 3.821445 1.343503 12 C 4.118021 2.996351 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697668 3.803865 5.594811 2.960659 5.057232 16 C 1.734487 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333300 9.531197 4.985963 5.954272 18 C 2.539999 6.338483 8.788807 4.082573 5.355817 19 C 8.187284 11.551219 12.265532 7.975712 9.148923 20 C 3.984752 7.620256 9.489284 4.755735 6.054830 21 C 4.699586 8.700385 10.838912 6.071734 7.039248 22 C 6.072198 9.922832 11.636526 6.956077 7.941067 23 C 6.758094 10.190829 11.222218 6.759767 7.983362 24 C 6.291534 9.291921 9.925549 5.608989 7.130521 25 C 4.977336 7.977233 8.987648 4.475265 6.117047 26 C 5.273792 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699973 31 C 5.611078 1.356890 4.059932 3.683567 3.671839 32 H 8.044499 6.910640 6.815140 4.792800 3.126712 33 H 6.809619 3.411775 5.075111 4.314641 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241525 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246587 10.609806 6.048822 6.882582 37 H 4.423287 8.706646 11.363192 6.571853 7.290591 38 H 6.768761 10.780702 12.682204 7.975337 8.786071 39 H 7.115191 9.734064 9.767986 5.796418 7.455953 40 H 4.919351 7.364954 7.983178 3.631346 5.625850 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360816 2.554630 4.506214 5.763784 5.426074 44 H 4.183485 2.295843 6.145156 3.359359 2.073677 45 H 3.538797 3.824921 6.766913 2.721651 2.044321 46 H 4.193415 4.642266 5.468440 2.623608 5.181680 47 H 3.433352 4.387888 6.569907 3.940016 5.961190 48 H 4.592861 3.471639 4.882133 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150350 11.239216 7.628150 0.000000 10 C 1.317543 1.358377 5.740587 9.923156 0.000000 11 C 2.200591 1.319582 5.666458 11.312925 2.087823 12 C 2.440103 3.603158 3.364689 10.017018 3.477428 13 C 3.301023 4.419557 2.966892 9.999313 4.297000 14 C 4.615759 5.900850 2.476367 10.045212 5.734271 15 C 5.743694 6.938871 3.180567 10.374863 6.789090 16 C 4.730730 6.443268 1.300711 8.885526 6.000415 17 C 6.070666 8.069030 2.302828 7.749366 7.382753 18 C 5.265947 7.383809 1.381671 6.857002 6.569279 19 C 8.226181 10.372625 6.488059 1.157424 9.084245 20 C 5.639485 7.872994 2.467409 5.383526 6.861172 21 C 6.543127 8.787680 3.729531 4.825835 7.719387 22 C 7.257107 9.502119 4.874448 3.505135 8.325946 23 C 7.175877 9.386580 5.086506 2.591364 8.154002 24 C 6.359834 8.533577 4.254308 3.505570 7.342374 25 C 5.539170 7.738126 2.876187 4.826946 6.655091 26 C 4.021790 4.375265 4.426475 11.336557 4.656873 27 C 4.393900 4.490325 5.187812 11.513527 4.782458 28 C 5.474283 5.062744 6.533739 12.828748 5.625653 29 C 6.164365 5.512892 7.204710 13.912301 6.295218 30 C 5.905899 5.415580 6.681764 13.775873 6.200031 31 C 4.901787 4.864570 5.356422 12.552752 5.428492 32 H 2.098323 2.151024 6.363329 9.627864 1.081073 33 H 3.229524 2.146008 6.160075 12.258450 3.146860 34 H 3.252145 5.042290 1.918614 8.150426 4.395672 35 H 5.092261 6.131157 3.316609 10.936797 6.147738 36 H 6.945710 8.963567 3.345303 7.701513 8.242243 37 H 6.913911 9.108380 4.065495 5.629633 8.113058 38 H 8.084696 10.307663 5.830563 3.487448 9.120571 39 H 6.615133 8.680807 4.894461 3.488268 7.479050 40 H 5.133536 7.230834 2.532492 5.639868 6.228386 41 H 4.189750 4.565186 4.939099 10.715165 4.592496 42 H 7.109633 6.236674 8.277317 14.914506 7.118031 43 H 6.699418 6.080230 7.437635 14.682648 6.964948 44 H 3.266326 3.954843 4.073390 10.943970 4.121132 45 H 2.528042 4.182863 2.756408 9.188537 3.751833 46 H 5.641802 6.970866 3.005482 9.657324 6.672815 47 H 6.642233 7.926492 3.474440 10.554631 7.748802 48 H 6.090221 6.952533 4.187047 11.338844 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239468 4.809281 4.825169 3.916770 4.664933 18 C 6.687092 4.391052 4.274783 3.672811 4.350935 19 C 10.359562 8.947382 8.921853 8.919596 9.277996 20 C 7.392660 5.362209 5.284583 4.937097 5.489384 21 C 8.369196 6.395323 6.521590 6.142874 6.775348 22 C 9.241762 7.469146 7.585668 7.340092 7.892957 23 C 9.243462 7.657816 7.619679 7.538486 7.942980 24 C 8.369193 6.821623 6.595833 6.599880 6.886287 25 C 7.401456 5.630769 5.344811 5.240321 5.575397 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740123 3.584094 2.536407 3.621033 3.662579 28 C 4.397390 4.719192 3.806082 4.763614 4.651699 29 C 4.696387 5.076713 4.348454 5.118537 5.091574 30 C 4.358241 4.386371 3.844265 4.417069 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598934 4.874859 5.922966 34 H 4.404460 2.664630 1.930538 2.481073 3.076180 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162288 5.770423 5.884709 4.952553 5.661440 37 H 8.609423 6.547555 6.810294 6.305181 7.047562 38 H 10.073403 8.327021 8.544627 8.268862 8.869995 39 H 8.619479 7.278187 6.937797 7.076263 7.229382 40 H 6.861679 5.149955 4.633836 4.619383 4.804980 41 H 4.036894 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168389 6.054338 43 H 4.998190 5.062707 4.689753 5.088635 5.344593 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287689 6.766974 27 C 4.877200 7.243032 6.561265 10.529265 7.377178 28 C 6.126729 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989373 8.553696 12.909114 9.548790 30 C 5.870220 8.219307 7.962840 12.722173 9.092857 31 C 4.531563 6.861884 6.611889 11.478692 7.764398 32 H 6.787045 7.986849 7.085083 8.883248 7.166548 33 H 5.739707 7.646847 7.230624 11.274893 8.085940 34 H 2.439525 4.188742 3.174145 7.094004 3.779776 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773814 6.919520 42 H 7.639158 10.054633 9.629207 13.927024 10.618566 43 H 6.511065 8.775826 8.659597 13.610902 9.864587 44 H 3.387165 5.160329 5.010088 9.858290 6.122575 45 H 2.569927 3.956492 3.547399 8.105398 4.479179 46 H 2.769311 4.791213 4.198039 8.597407 5.102101 47 H 2.685092 4.464682 4.392275 9.448347 5.588343 48 H 3.436944 5.698709 5.407162 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025227 7.924653 6.718118 27 C 8.701717 9.608510 9.365061 8.151025 7.068823 28 C 10.081817 10.989898 10.723908 9.488898 8.429778 29 C 10.838660 11.845695 11.705923 10.526277 9.386623 30 C 10.316412 11.422373 11.444668 10.359966 9.132601 31 C 8.962950 10.091707 10.173521 9.140105 7.882077 32 H 7.934912 8.373563 8.096599 7.338532 6.842679 33 H 9.088289 10.046640 10.107724 9.217947 8.169357 34 H 5.104236 5.995064 5.838664 4.726278 3.538429 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055514 8.680459 7.413511 6.432210 42 H 11.915359 12.911647 12.743476 11.543392 10.425201 43 H 11.040861 12.198904 12.304751 11.266708 10.006850 44 H 7.076353 8.228542 8.539521 7.771696 6.543267 45 H 5.409792 6.502848 6.797649 6.086088 4.904921 46 H 6.455217 7.444989 7.325350 6.172370 4.940661 47 H 6.782784 7.941765 8.097610 7.136085 5.821961 48 H 7.837323 8.942435 8.944950 7.838056 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611891 6.428141 7.187748 7.198981 33 H 3.166884 3.691588 4.096260 4.084706 3.606292 34 H 3.200383 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308993 8.318702 9.600880 10.029837 9.215965 37 H 8.331248 9.142022 10.507912 11.150857 10.504444 38 H 10.045615 10.629539 12.012684 12.838457 12.368649 39 H 8.148556 8.190949 9.476248 10.606178 10.581262 40 H 5.904607 6.138654 7.477527 8.484038 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649010 4.727628 5.433284 5.217083 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671909 3.194786 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026275 4.983556 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861198 8.797980 8.573823 5.229432 5.211595 37 H 9.129043 8.395993 9.261316 5.631983 6.806413 38 H 11.022543 9.126286 10.880912 7.017251 8.931433 39 H 9.437244 7.384992 9.495029 5.012500 8.081795 40 H 7.130526 6.481977 7.592252 2.756308 5.633058 41 H 3.363428 5.278304 4.255416 3.182953 4.521414 42 H 3.383810 7.965864 4.849044 6.933384 6.052601 43 H 2.132516 7.984657 4.102605 6.554029 4.562909 44 H 2.800508 5.158916 2.676935 3.644982 2.560712 45 H 4.099161 4.603028 3.783539 2.559561 3.028957 46 H 4.242055 7.415977 6.260361 2.653079 3.060131 47 H 4.428568 8.596702 6.840279 3.880969 2.513987 48 H 3.069159 7.887765 5.750830 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814541 10.098908 7.350813 5.456080 42 H 11.091099 12.233107 13.909602 11.582270 9.502351 43 H 9.723645 11.145095 13.113317 11.540819 9.239060 44 H 6.055978 7.086893 9.032291 8.286639 6.107822 45 H 4.864948 5.513081 7.318606 6.655958 4.598947 46 H 5.798743 6.885350 8.468923 6.399666 4.061944 47 H 5.351627 6.963108 8.869833 7.555795 5.164741 48 H 6.691866 8.110827 9.929624 8.105699 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763258 4.411893 47 H 4.893542 6.869836 5.982839 4.908569 4.829299 48 H 3.558075 5.131263 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451191532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 0.000000033 0.000000767 0.000000271 2 9 0.000000352 0.000001132 0.000000673 3 9 -0.000000419 0.000000392 -0.000000084 4 8 -0.000000161 -0.000000067 -0.000000095 5 7 0.000000799 -0.000000203 0.000000350 6 7 0.000000729 -0.000000598 0.000000181 7 7 0.000001107 -0.000000535 0.000000381 8 7 -0.000000180 0.000000025 -0.000000065 9 7 -0.000000464 -0.000002160 -0.000001159 10 6 0.000000914 -0.000000838 0.000000315 11 6 0.000000929 -0.000000073 0.000000588 12 6 0.000000504 0.000000156 0.000000408 13 6 0.000000104 0.000000399 0.000000170 14 6 -0.000000199 0.000000660 0.000000206 15 6 -0.000000645 0.000000873 -0.000000031 16 6 -0.000000300 0.000000460 0.000000043 17 6 -0.000000111 0.000000317 0.000000076 18 6 -0.000000150 -0.000000072 -0.000000158 19 6 -0.000000447 -0.000001781 -0.000001010 20 6 -0.000000214 -0.000000498 -0.000000304 21 6 -0.000000086 -0.000000674 -0.000000322 22 6 -0.000000114 -0.000001083 -0.000000536 23 6 -0.000000345 -0.000001371 -0.000000751 24 6 -0.000000513 -0.000001222 -0.000000785 25 6 -0.000000401 -0.000000787 -0.000000594 26 6 -0.000000004 0.000000529 0.000000231 27 6 -0.000000199 0.000000376 0.000000034 28 6 -0.000000167 0.000000548 0.000000113 29 6 -0.000000075 0.000000965 0.000000334 30 6 0.000000133 0.000001153 0.000000554 31 6 0.000000159 0.000000946 0.000000512 32 1 0.000001045 -0.000001171 0.000000141 33 1 0.000000958 0.000000206 0.000000653 34 1 -0.000000188 -0.000000114 -0.000000214 35 1 -0.000000028 0.000000980 0.000000365 36 1 -0.000000014 0.000000292 0.000000096 37 1 0.000000109 -0.000000475 -0.000000146 38 1 -0.000000015 -0.000001221 -0.000000514 39 1 -0.000000666 -0.000001412 -0.000000967 40 1 -0.000000566 -0.000000656 -0.000000581 41 1 -0.000000320 0.000000075 -0.000000166 42 1 -0.000000086 0.000001106 0.000000399 43 1 0.000000265 0.000001453 0.000000755 44 1 0.000000675 0.000000479 0.000000601 45 1 0.000000543 0.000000053 0.000000344 46 1 -0.000000806 0.000000556 -0.000000264 47 1 -0.000000797 0.000001080 -0.000000052 48 1 -0.000000681 0.000001037 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002160 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 0.000000188 RMS 0.000000038 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 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00261 0.00314 0.00425 0.00465 Eigenvalues --- 0.00849 0.00993 0.01274 0.01555 0.01653 Eigenvalues --- 0.01836 0.01955 0.02089 0.02126 0.02126 Eigenvalues --- 0.02176 0.02190 0.02219 0.02226 0.02234 Eigenvalues --- 0.02237 0.02242 0.02264 0.02265 0.02282 Eigenvalues --- 0.02290 0.02300 0.02323 0.02343 0.02470 Eigenvalues --- 0.02521 0.02630 0.02830 0.03395 0.04373 Eigenvalues --- 0.04741 0.04985 0.05179 0.05455 0.05534 Eigenvalues --- 0.05611 0.06006 0.06753 0.07113 0.07180 Eigenvalues --- 0.07514 0.08562 0.08610 0.09601 0.12773 Eigenvalues --- 0.14999 0.15713 0.15826 0.15972 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16026 0.16119 0.16237 0.17402 0.17467 Eigenvalues --- 0.18830 0.19401 0.21293 0.22026 0.22147 Eigenvalues --- 0.22507 0.23048 0.23338 0.23433 0.23691 Eigenvalues --- 0.24137 0.24509 0.24833 0.24948 0.24999 Eigenvalues --- 0.25071 0.25410 0.25802 0.26423 0.26877 Eigenvalues --- 0.28458 0.29274 0.29579 0.30354 0.31132 Eigenvalues --- 0.33018 0.33509 0.34052 0.34548 0.34672 Eigenvalues --- 0.34713 0.34952 0.35014 0.35295 0.35491 Eigenvalues --- 0.35538 0.35572 0.35602 0.35614 0.35700 Eigenvalues --- 0.35951 0.36022 0.36119 0.36317 0.37539 Eigenvalues --- 0.39616 0.40684 0.40898 0.42678 0.42784 Eigenvalues --- 0.43479 0.45322 0.46045 0.46113 0.47001 Eigenvalues --- 0.47138 0.47321 0.47512 0.47973 0.48261 Eigenvalues --- 0.48614 0.49504 0.50564 0.51750 0.52414 Eigenvalues --- 0.52742 0.53907 0.55225 0.55859 0.60090 Eigenvalues --- 0.67012 0.67623 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.98714390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38442772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 -0.00000 -0.00000 -3.11633 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03444 D14 -1.55818 -0.00000 0.00000 -0.00000 -0.00000 -1.55818 D15 2.58268 -0.00000 0.00000 -0.00000 -0.00000 2.58268 D16 0.54315 0.00000 0.00000 -0.00000 -0.00000 0.54315 D17 1.55403 0.00000 0.00000 0.00000 0.00000 1.55403 D18 -0.58829 0.00000 0.00000 0.00000 0.00000 -0.58829 D19 -2.62783 0.00000 0.00000 0.00000 0.00000 -2.62783 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00748 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12025 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 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0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.815224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978182 7.926496 6.673998 2 9 0 -1.988330 10.819593 2.821620 3 9 0 2.368715 9.374747 -0.053911 4 8 0 1.084367 8.418125 4.471003 5 7 0 1.125672 11.198101 5.088919 6 7 0 2.144324 10.918973 5.933747 7 7 0 2.700461 12.625152 4.565944 8 7 0 -0.492535 7.381461 6.490032 9 7 0 3.769632 4.254537 11.989572 10 6 0 3.060401 11.797993 5.581543 11 6 0 1.478379 12.214622 4.284380 12 6 0 -0.101739 10.427984 5.116293 13 6 0 -0.055004 9.191335 4.180185 14 6 0 -1.351351 8.339584 4.374182 15 6 0 -1.369538 7.118377 3.444118 16 6 0 -1.478631 7.879725 5.803595 17 6 0 -2.193943 7.228497 8.034321 18 6 0 -0.874659 7.012512 7.765520 19 6 0 2.985506 4.722239 11.278212 20 6 0 0.120909 6.429459 8.682174 21 6 0 -0.114436 6.371133 10.060137 22 6 0 0.818308 5.809814 10.914039 23 6 0 2.013881 5.301493 10.396968 24 6 0 2.264270 5.361297 9.023432 25 6 0 1.322258 5.921797 8.177748 26 6 0 0.070376 9.649147 2.730454 27 6 0 1.179550 9.294260 1.966897 28 6 0 1.284311 9.733460 0.659021 29 6 0 0.321857 10.524090 0.058197 30 6 0 -0.789949 10.885356 0.808462 31 6 0 -0.892052 10.445686 2.114855 32 1 0 4.019513 11.849514 6.077696 33 1 0 0.822091 12.620309 3.528132 34 1 0 0.911360 7.972164 5.323313 35 1 0 -2.207655 8.975363 4.141043 36 1 0 -2.744213 7.002674 8.934928 37 1 0 -1.027448 6.781966 10.475338 38 1 0 0.629030 5.770724 11.980300 39 1 0 3.191410 4.966933 8.624136 40 1 0 1.510871 5.962748 7.112264 41 1 0 1.954276 8.676527 2.399720 42 1 0 0.442384 10.846410 -0.968791 43 1 0 -1.578165 11.502457 0.394359 44 1 0 -0.929925 11.080868 4.842113 45 1 0 -0.239458 10.104761 6.147348 46 1 0 -0.487735 6.499145 3.616997 47 1 0 -2.260810 6.514961 3.627507 48 1 0 -1.377712 7.428439 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918398 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647492 4.234262 4.799950 0.000000 5 N 5.482471 3.870520 5.596292 2.848121 0.000000 6 N 5.978542 5.174364 6.187651 3.085023 1.352516 7 N 7.666045 5.318597 5.658467 4.507754 2.188592 8 N 2.551342 5.245512 7.415061 2.763651 4.375895 9 N 9.341926 12.661178 13.161482 9.004165 10.140149 10 C 7.255786 5.836448 6.173240 4.069584 2.084640 11 C 6.630176 4.012959 5.261023 3.821448 1.343503 12 C 4.117987 2.996349 5.826102 2.421317 1.449264 13 C 4.045230 2.869611 4.882174 1.407336 2.499381 14 C 2.847169 2.994434 5.875242 2.438907 3.849366 15 C 3.697690 3.803868 5.594815 2.960657 5.057232 16 C 1.734486 4.218387 7.165719 2.938474 4.278408 17 C 1.718345 6.333285 9.531198 4.985956 5.954241 18 C 2.539999 6.338476 8.788807 4.082569 5.355808 19 C 8.187284 11.551222 12.265532 7.975713 9.148941 20 C 3.984752 7.620253 9.489285 4.755733 6.054831 21 C 4.699588 8.700368 10.838897 6.071715 7.039211 22 C 6.072200 9.922819 11.636513 6.956061 7.941041 23 C 6.758094 10.190830 11.222218 6.759767 7.983376 24 C 6.291533 9.291936 9.925565 5.609009 7.130574 25 C 4.977334 7.977249 8.987666 4.475288 6.117098 26 C 5.273782 2.369921 3.620821 2.360743 3.012519 27 C 6.427621 3.618378 2.346115 2.654660 3.657121 28 C 7.590383 4.070221 1.346432 4.037486 4.668441 29 C 7.836236 3.613973 2.350146 4.948674 5.138928 30 C 6.924430 2.343768 3.605938 4.797343 4.699971 31 C 5.611065 1.356890 4.059933 3.683567 3.671839 32 H 8.044462 6.910640 6.815145 4.792804 3.126712 33 H 6.809584 3.411775 5.075112 4.314643 2.133282 34 H 4.117641 4.772266 5.745055 0.977366 3.241534 35 H 2.847753 2.278193 6.220958 3.355115 4.117050 36 H 2.453566 7.246569 10.609806 6.048813 6.882543 37 H 4.423290 8.706614 11.363165 6.571820 7.290520 38 H 6.768763 10.780680 12.682181 7.975312 8.786023 39 H 7.115189 9.734091 9.768017 5.796453 7.456037 40 H 4.919347 7.364983 7.983213 3.631397 5.625942 41 H 6.569714 4.507202 2.584488 2.261355 3.778454 42 H 8.867830 4.502923 2.591052 5.991667 6.106262 43 H 7.360802 2.554630 4.506214 5.763784 5.426073 44 H 4.183446 2.295840 6.145155 3.359359 2.073677 45 H 3.538757 3.824919 6.766913 2.721651 2.044321 46 H 4.193436 4.642271 5.468452 2.623607 5.181682 47 H 3.433389 4.387887 6.569910 3.940016 5.961190 48 H 4.592882 3.471645 4.882133 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447074 6.433788 0.000000 9 N 9.150375 11.239243 7.628149 0.000000 10 C 1.317543 1.358377 5.740598 9.923184 0.000000 11 C 2.200591 1.319582 5.666467 11.312948 2.087823 12 C 2.440102 3.603159 3.364697 10.017032 3.477428 13 C 3.301024 4.419558 2.966896 9.999317 4.297001 14 C 4.615760 5.900852 2.476365 10.045210 5.734272 15 C 5.743693 6.938873 3.180556 10.374846 6.789091 16 C 4.730726 6.443265 1.300711 8.885526 6.000412 17 C 6.070633 8.068996 2.302828 7.749366 7.382719 18 C 5.265937 7.383799 1.381671 6.857002 6.569268 19 C 8.226203 10.372648 6.488059 1.157424 9.084270 20 C 5.639485 7.872994 2.467409 5.383526 6.861172 21 C 6.543083 8.787636 3.729527 4.825835 7.719339 22 C 7.257075 9.502086 4.874446 3.505135 8.325911 23 C 7.175893 9.386597 5.086506 2.591364 8.154020 24 C 6.359898 8.533642 4.254310 3.505569 7.342444 25 C 5.539233 7.738186 2.876191 4.826946 6.655156 26 C 4.021791 4.375268 4.426477 11.336560 4.656876 27 C 4.393902 4.490329 5.187814 11.513529 4.782462 28 C 5.474285 5.062748 6.533740 12.828749 5.625657 29 C 6.164366 5.512894 7.204711 13.912303 6.295220 30 C 5.905898 5.415582 6.681764 13.775876 6.200032 31 C 4.901787 4.864572 5.356422 12.552755 5.428493 32 H 2.098323 2.151024 6.363340 9.627897 1.081073 33 H 3.229524 2.146008 6.160083 12.258471 3.146860 34 H 3.252155 5.042299 1.918615 8.150428 4.395683 35 H 5.092262 6.131158 3.316611 10.936799 6.147739 36 H 6.945666 8.963523 3.345303 7.701512 8.242197 37 H 6.913828 9.108296 4.065488 5.629633 8.112969 38 H 8.084639 10.307603 5.830560 3.487448 9.120506 39 H 6.615237 8.680914 4.894466 3.488267 7.479166 40 H 5.133647 7.230940 2.532500 5.639869 6.228502 41 H 4.189753 4.565190 4.939102 10.715166 4.592501 42 H 7.109634 6.236676 8.277318 14.914508 7.118033 43 H 6.699418 6.080231 7.437636 14.682651 6.964949 44 H 3.266325 3.954843 4.073396 10.943985 4.121131 45 H 2.528040 4.182862 2.756418 9.188553 3.751832 46 H 5.641803 6.970872 3.005467 9.657300 6.672818 47 H 6.642234 7.926493 3.474430 10.554614 7.748804 48 H 6.090219 6.952534 4.187037 11.338825 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391517 1.551703 0.000000 14 C 4.799100 2.544342 1.563212 0.000000 15 C 5.898168 3.918799 2.562606 1.535153 0.000000 16 C 5.462898 2.976884 2.526360 1.506947 2.481669 17 C 7.239437 4.809254 4.825158 3.916770 4.664947 18 C 6.687083 4.391043 4.274779 3.672810 4.350934 19 C 10.359582 8.947394 8.921856 8.919594 9.277980 20 C 7.392661 5.362208 5.284582 4.937096 5.489377 21 C 8.369157 6.395294 6.521572 6.142869 6.775349 22 C 9.241734 7.469126 7.585654 7.340087 7.892954 23 C 9.243477 7.657825 7.619682 7.538483 7.942966 24 C 8.369248 6.821661 6.595853 6.599882 6.886264 25 C 7.401509 5.630807 5.344833 5.240323 5.575376 26 C 3.313430 2.515639 1.525462 2.537343 2.997911 27 C 3.740126 3.584093 2.536407 3.621035 3.662581 28 C 4.397392 4.719192 3.806082 4.763615 4.651703 29 C 4.696388 5.076713 4.348453 5.118538 5.091578 30 C 4.358241 4.386369 3.844264 4.417068 4.633869 31 C 3.668094 3.103795 2.557270 3.122688 3.614681 32 H 3.131557 4.464275 5.221892 6.638355 7.639454 33 H 1.080373 2.860421 3.598935 4.874861 5.922969 34 H 4.404469 2.664635 1.930539 2.481070 3.076170 35 H 4.909195 2.737901 2.163812 1.091708 2.153264 36 H 8.162247 5.770389 5.884697 4.952554 5.661458 37 H 8.609349 6.547500 6.810262 6.305172 7.047571 38 H 10.073351 8.326985 8.544605 8.268856 8.869996 39 H 8.619569 7.278246 6.937830 7.076268 7.229353 40 H 6.861772 5.150024 4.633878 4.619389 4.804948 41 H 4.036897 3.830740 2.733549 3.865126 3.816587 42 H 5.526400 6.123676 5.431264 6.168390 6.054343 43 H 4.998190 5.062705 4.689752 5.088635 5.344597 44 H 2.719631 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737932 4.183661 46 H 6.080928 4.222873 2.784299 2.169418 1.091289 47 H 6.848295 4.710607 3.511981 2.171148 1.091836 48 H 5.884183 4.244412 2.834412 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027103 2.500914 3.716477 1.399133 22 C 5.973031 4.402169 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792162 24 C 5.542485 4.933603 3.763207 2.452062 2.418972 25 C 4.161137 3.753891 2.487173 3.717286 1.398358 26 C 3.869687 6.254414 5.761669 10.287691 6.766973 27 C 4.877200 7.243028 6.561264 10.529266 7.377177 28 C 6.126730 8.530424 7.909933 11.864806 8.754479 29 C 6.576019 8.989368 8.553694 12.909115 9.548789 30 C 5.870217 8.219298 7.962836 12.722176 9.092855 31 C 4.531559 6.861873 6.611884 11.478694 7.764396 32 H 6.787042 7.986815 7.085073 8.883276 7.166548 33 H 5.739703 7.646819 7.230616 11.274911 8.085940 34 H 2.439523 4.188736 3.174141 7.094006 3.779775 35 H 2.120372 4.267240 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820149 2.742019 2.723896 4.581581 2.158338 38 H 6.858703 5.066066 4.644080 2.673056 3.401434 39 H 6.184585 5.870654 4.631903 2.673274 3.401518 40 H 3.784777 4.022183 2.686913 4.590047 2.148122 41 H 4.899602 7.145154 6.289963 9.773815 6.919521 42 H 7.639158 10.054628 9.629204 13.927025 10.618565 43 H 6.511061 8.775815 8.659593 13.610904 9.864585 44 H 3.387158 5.160299 5.010078 9.858303 6.122575 45 H 2.569922 3.956459 3.547388 8.105412 4.479179 46 H 2.769311 4.791226 4.198035 8.597384 5.102089 47 H 2.685096 4.464707 4.392280 9.448332 5.588340 48 H 3.436945 5.698722 5.407161 10.257734 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422058 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031425 9.070333 9.025229 7.924671 6.718137 27 C 8.701701 9.608496 9.365062 8.151043 7.068842 28 C 10.081801 10.989884 10.723908 9.488915 8.429796 29 C 10.838644 11.845682 11.705924 10.526293 9.386640 30 C 10.316396 11.422360 11.444669 10.359982 9.132618 31 C 8.962933 10.091693 10.173523 9.140121 7.882094 32 H 7.934861 8.373524 8.096620 7.338611 6.842750 33 H 9.088254 10.046615 10.107737 9.217997 8.169404 34 H 5.104220 5.995050 5.838665 4.726296 3.538451 35 H 6.797003 8.065396 8.393765 7.543031 6.170862 36 H 2.929278 4.246334 5.260327 5.271324 4.275254 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262953 9.055501 8.680460 7.413529 6.432230 42 H 11.915343 12.911633 12.743476 11.543408 10.425218 43 H 11.040844 12.198890 12.304752 11.266723 10.006865 44 H 7.076326 8.228524 8.539531 7.771731 6.543301 45 H 5.409761 6.502828 6.797660 6.086129 4.904963 46 H 6.455214 7.444981 7.325330 6.172339 4.940632 47 H 6.782797 7.941772 8.097597 7.136056 5.821933 48 H 7.837322 8.942429 8.944935 7.838034 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389470 1.382171 32 H 5.625062 5.611896 6.428145 7.187752 7.198983 33 H 3.166887 3.691590 4.096260 4.084706 3.606293 34 H 3.200382 3.617374 4.999687 5.880586 5.636047 35 H 2.762820 4.037545 4.989290 5.046447 4.094394 36 H 7.308983 8.318698 9.600876 10.029831 9.215954 37 H 8.331218 9.141993 10.507884 11.150828 10.504414 38 H 10.045592 10.629516 12.012661 12.838434 12.368627 39 H 8.148587 8.190981 9.476279 10.606208 10.581291 40 H 5.904645 6.138693 7.477562 8.484071 8.322485 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040812 45 H 3.461033 4.488504 5.708018 6.129330 5.423659 46 H 3.319633 3.649019 4.727638 5.433294 5.217092 47 H 4.007774 4.724215 5.633695 5.956783 5.404702 48 H 2.671909 3.194784 3.927237 4.236250 3.849943 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026286 4.983563 0.000000 35 H 2.828092 7.126639 4.779190 3.483163 0.000000 36 H 7.861185 8.797933 8.573785 5.229425 5.211595 37 H 9.129012 8.395899 9.261249 5.631954 6.806407 38 H 11.022521 9.126215 10.880865 7.017230 8.931430 39 H 9.437274 7.385123 9.495109 5.012532 8.081803 40 H 7.130559 6.482101 7.592334 2.756358 5.633067 41 H 3.363428 5.278310 4.255417 3.182954 4.521414 42 H 3.383810 7.965868 4.849043 6.933383 6.052598 43 H 2.132515 7.984658 4.102604 6.554028 4.562905 44 H 2.800506 5.158916 2.676936 3.644986 2.560712 45 H 4.099160 4.603026 3.783539 2.559567 3.028960 46 H 4.242061 7.415981 6.260367 2.653067 3.060132 47 H 4.428568 8.596705 6.840280 3.880961 2.513986 48 H 3.069163 7.887765 5.750833 3.754134 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317080 0.000000 38 H 4.708584 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744396 4.292371 4.950989 2.470145 0.000000 41 H 8.221102 8.814514 10.098885 7.350847 5.456123 42 H 11.091094 12.233079 13.909579 11.582299 9.502383 43 H 9.723632 11.145065 13.113294 11.540847 9.239089 44 H 6.055942 7.086840 9.032257 8.286694 6.107882 45 H 4.864908 5.513020 7.318570 6.656020 4.599020 46 H 5.798760 6.885355 8.468919 6.399627 4.061901 47 H 5.351659 6.963136 8.869848 7.555752 5.164692 48 H 6.691884 8.110832 9.929622 8.105670 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975351 4.514473 0.000000 45 H 4.571328 7.187099 6.069809 1.770076 0.000000 46 H 3.490870 6.386963 6.050418 4.763258 4.411891 47 H 4.893544 6.869837 5.982839 4.908567 4.829298 48 H 3.558071 5.131267 4.544446 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453011880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000176 0.000000675 0.000000319 2 9 0.000000221 0.000001216 0.000000655 3 9 -0.000000481 0.000000387 -0.000000035 4 8 -0.000000167 0.000000185 -0.000000312 5 7 0.000000647 -0.000000421 0.000000518 6 7 0.000000685 -0.000000575 0.000000209 7 7 0.000001057 -0.000000530 0.000000655 8 7 -0.000000109 0.000000053 -0.000000284 9 7 -0.000000433 -0.000002177 -0.000001119 10 6 0.000001122 -0.000000678 0.000000029 11 6 0.000000921 -0.000000168 0.000000356 12 6 0.000000721 0.000000604 0.000000375 13 6 -0.000000101 -0.000000071 0.000000277 14 6 -0.000000154 0.000000729 0.000000003 15 6 -0.000000739 0.000000718 -0.000000128 16 6 0.000000041 0.000000668 0.000000369 17 6 0.000000032 0.000000233 0.000000091 18 6 -0.000000245 0.000000013 -0.000000023 19 6 -0.000000477 -0.000001748 -0.000001077 20 6 -0.000000271 -0.000000538 -0.000000464 21 6 -0.000000033 -0.000000644 -0.000000230 22 6 -0.000000304 -0.000001096 -0.000000556 23 6 -0.000000216 -0.000001418 -0.000000789 24 6 -0.000000466 -0.000001148 -0.000000774 25 6 -0.000000525 -0.000000784 -0.000000551 26 6 0.000000206 0.000000595 0.000000208 27 6 -0.000000283 0.000000365 0.000000145 28 6 -0.000000195 0.000000620 -0.000000107 29 6 -0.000000022 0.000000912 0.000000492 30 6 0.000000057 0.000001155 0.000000574 31 6 0.000000265 0.000000964 0.000000281 32 1 0.000001028 -0.000001256 0.000000171 33 1 0.000000973 0.000000200 0.000000692 34 1 -0.000000179 -0.000000235 -0.000000004 35 1 0.000000019 0.000000894 0.000000465 36 1 -0.000000089 0.000000237 0.000000087 37 1 0.000000040 -0.000000520 -0.000000147 38 1 -0.000000073 -0.000001274 -0.000000531 39 1 -0.000000646 -0.000001336 -0.000000982 40 1 -0.000000490 -0.000000582 -0.000000636 41 1 -0.000000312 0.000000034 -0.000000122 42 1 -0.000000069 0.000001097 0.000000380 43 1 0.000000275 0.000001457 0.000000752 44 1 0.000000663 0.000000441 0.000000669 45 1 0.000000522 0.000000006 0.000000347 46 1 -0.000000783 0.000000600 -0.000000233 47 1 -0.000000773 0.000001106 -0.000000035 48 1 -0.000000685 0.000001037 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 RMS 0.000000639 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 0.000000089 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= 1.00D-11 DEPred=-1.82D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00273 0.00304 0.00432 0.00591 Eigenvalues --- 0.00851 0.01005 0.01260 0.01591 0.01654 Eigenvalues --- 0.01838 0.01954 0.02099 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02264 0.02265 0.02286 Eigenvalues --- 0.02293 0.02302 0.02331 0.02344 0.02472 Eigenvalues --- 0.02522 0.02637 0.02832 0.03382 0.04371 Eigenvalues --- 0.04743 0.05001 0.05182 0.05440 0.05533 Eigenvalues --- 0.05611 0.06007 0.06752 0.07117 0.07283 Eigenvalues --- 0.07712 0.08535 0.08578 0.09608 0.12760 Eigenvalues --- 0.14972 0.15685 0.15821 0.15972 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16023 0.16123 0.16231 0.17393 0.17458 Eigenvalues --- 0.18751 0.19373 0.21423 0.22028 0.22083 Eigenvalues --- 0.22600 0.23059 0.23271 0.23435 0.23697 Eigenvalues --- 0.24134 0.24520 0.24841 0.24937 0.25000 Eigenvalues --- 0.25051 0.25442 0.25807 0.26444 0.26634 Eigenvalues --- 0.28480 0.29266 0.29589 0.30355 0.31178 Eigenvalues --- 0.33022 0.33462 0.34063 0.34551 0.34675 Eigenvalues --- 0.34712 0.34918 0.34975 0.35249 0.35491 Eigenvalues --- 0.35534 0.35572 0.35595 0.35611 0.35700 Eigenvalues --- 0.35945 0.36003 0.36112 0.36326 0.37602 Eigenvalues --- 0.39579 0.40561 0.40855 0.42684 0.42783 Eigenvalues --- 0.43480 0.45311 0.45972 0.46113 0.47003 Eigenvalues --- 0.47099 0.47276 0.47447 0.47944 0.48253 Eigenvalues --- 0.48607 0.49540 0.50391 0.51765 0.52350 Eigenvalues --- 0.52743 0.53902 0.55220 0.55899 0.60108 Eigenvalues --- 0.66977 0.67930 1.30974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.52855427D-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= 2.31000724D-03 Quartic linear search produced a step of -0.56558. Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 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1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -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 0.000019 0.000004 NO Predicted change in Energy=-2.923612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926484 6.673997 2 9 0 -1.988327 10.819602 2.821623 3 9 0 2.368707 9.374734 -0.053914 4 8 0 1.084365 8.418124 4.471002 5 7 0 1.125681 11.198100 5.088915 6 7 0 2.144338 10.918967 5.933736 7 7 0 2.700471 12.625147 4.565934 8 7 0 -0.492535 7.381469 6.490037 9 7 0 3.769633 4.254546 11.989576 10 6 0 3.060415 11.797986 5.581528 11 6 0 1.478387 12.214621 4.284375 12 6 0 -0.101732 10.427987 5.116294 13 6 0 -0.055005 9.191337 4.180186 14 6 0 -1.351354 8.339590 4.374186 15 6 0 -1.369546 7.118383 3.444122 16 6 0 -1.478632 7.879730 5.803599 17 6 0 -2.193948 7.228483 8.034318 18 6 0 -0.874661 7.012510 7.765522 19 6 0 2.985507 4.722246 11.278216 20 6 0 0.120907 6.429459 8.682175 21 6 0 -0.114453 6.371104 10.060135 22 6 0 0.818291 5.809786 10.914037 23 6 0 2.013881 5.301498 10.396971 24 6 0 2.264285 5.361332 9.023439 25 6 0 1.322271 5.921829 8.177754 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179546 9.294255 1.966896 28 6 0 1.284306 9.733452 0.659019 29 6 0 0.321854 10.524086 0.058196 30 6 0 -0.789949 10.885357 0.808462 31 6 0 -0.892051 10.445689 2.114856 32 1 0 4.019530 11.849502 6.077676 33 1 0 0.822096 12.620311 3.528132 34 1 0 0.911359 7.972166 5.323314 35 1 0 -2.207656 8.975372 4.141050 36 1 0 -2.744221 7.002650 8.934921 37 1 0 -1.027477 6.781910 10.475334 38 1 0 0.629001 5.770672 11.980295 39 1 0 3.191437 4.966994 8.624147 40 1 0 1.510896 5.962803 7.112274 41 1 0 1.954269 8.676519 2.399718 42 1 0 0.442381 10.846404 -0.968793 43 1 0 -1.578164 11.502461 0.394360 44 1 0 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6.333293 9.531197 4.985960 5.954259 18 C 2.539999 6.338481 8.788807 4.082572 5.355815 19 C 8.187284 11.551222 12.265531 7.975714 9.148938 20 C 3.984752 7.620256 9.489284 4.755735 6.054835 21 C 4.699587 8.700379 10.838906 6.071726 7.039237 22 C 6.072199 9.922829 11.636520 6.956071 7.941062 23 C 6.758094 10.190831 11.222217 6.759768 7.983375 24 C 6.291534 9.291929 9.925555 5.608999 7.130551 25 C 4.977335 7.977241 8.987655 4.475276 6.117075 26 C 5.273787 2.369921 3.620821 2.360742 3.012517 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668440 29 C 7.836238 3.613972 2.350146 4.948673 5.138927 30 C 6.924436 2.343768 3.605938 4.797342 4.699971 31 C 5.611071 1.356890 4.059933 3.683567 3.671838 32 H 8.044483 6.910638 6.815137 4.792802 3.126712 33 H 6.809598 3.411772 5.075119 4.314646 2.133282 34 H 4.117645 4.772267 5.745054 0.977366 3.241531 35 H 2.847754 2.278196 6.220958 3.355115 4.117051 36 H 2.453566 7.246579 10.609805 6.048818 6.882565 37 H 4.423288 8.706634 11.363180 6.571839 7.290564 38 H 6.768762 10.780695 12.682194 7.975327 8.786056 39 H 7.115190 9.734077 9.767999 5.796435 7.455997 40 H 4.919349 7.364967 7.983193 3.631369 5.625896 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867832 4.502923 2.591051 5.991666 6.106261 43 H 7.360809 2.554630 4.506214 5.763784 5.426072 44 H 4.183463 2.295843 6.145158 3.359359 2.073677 45 H 3.538777 3.824922 6.766912 2.721650 2.044321 46 H 4.193426 4.642271 5.468446 2.623606 5.181680 47 H 3.433373 4.387889 6.569907 3.940015 5.961190 48 H 4.592873 3.471645 4.882130 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447073 6.433787 0.000000 9 N 9.150371 11.239241 7.628149 0.000000 10 C 1.317543 1.358377 5.740597 9.923182 0.000000 11 C 2.200591 1.319582 5.666466 11.312945 2.087823 12 C 2.440103 3.603158 3.364694 10.017028 3.477428 13 C 3.301023 4.419559 2.966894 9.999317 4.297000 14 C 4.615760 5.900852 2.476366 10.045210 5.734272 15 C 5.743692 6.938873 3.180559 10.374850 6.789090 16 C 4.730730 6.443268 1.300711 8.885526 6.000415 17 C 6.070654 8.069016 2.302828 7.749366 7.382741 18 C 5.265948 7.383809 1.381671 6.857002 6.569279 19 C 8.226201 10.372647 6.488059 1.157424 9.084269 20 C 5.639493 7.873001 2.467409 5.383526 6.861180 21 C 6.543116 8.787668 3.729529 4.825835 7.719375 22 C 7.257102 9.502114 4.874447 3.505135 8.325941 23 C 7.175894 9.386599 5.086506 2.591364 8.154022 24 C 6.359871 8.533617 4.254308 3.505569 7.342417 25 C 5.539206 7.738162 2.876189 4.826946 6.655130 26 C 4.021788 4.375267 4.426476 11.336559 4.656873 27 C 4.393897 4.490328 5.187813 11.513528 4.782457 28 C 5.474280 5.062746 6.533740 12.828749 5.625652 29 C 6.164362 5.512892 7.204710 13.912302 6.295215 30 C 5.905896 5.415579 6.681764 13.775876 6.200028 31 C 4.901785 4.864569 5.356423 12.552755 5.428490 32 H 2.098323 2.151024 6.363339 9.627895 1.081073 33 H 3.229524 2.146008 6.160081 12.258468 3.146860 34 H 3.252151 5.042299 1.918615 8.150428 4.395681 35 H 5.092263 6.131158 3.316610 10.936798 6.147739 36 H 6.945693 8.963548 3.345303 7.701513 8.242225 37 H 6.913882 9.108349 4.065492 5.629633 8.113027 38 H 8.084681 10.307646 5.830562 3.487448 9.120553 39 H 6.615188 8.680866 4.894463 3.488268 7.479113 40 H 5.133592 7.230889 2.532495 5.639868 6.228446 41 H 4.189747 4.565191 4.939100 10.715165 4.592496 42 H 7.109630 6.236674 8.277317 14.914507 7.118028 43 H 6.699415 6.080227 7.437636 14.682651 6.964945 44 H 3.266326 3.954842 4.073393 10.943979 4.121131 45 H 2.528042 4.182862 2.756414 9.188547 3.751833 46 H 5.641800 6.970870 3.005471 9.657306 6.672815 47 H 6.642233 7.926493 3.474433 10.554617 7.748803 48 H 6.090218 6.952534 4.187039 11.338829 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976887 2.526360 1.506947 2.481668 17 C 7.239454 4.809268 4.825164 3.916770 4.664939 18 C 6.687091 4.391049 4.274781 3.672810 4.350932 19 C 10.359580 8.947391 8.921856 8.919594 9.277984 20 C 7.392665 5.362211 5.284583 4.937096 5.489377 21 C 8.369184 6.395313 6.521583 6.142872 6.775346 22 C 9.241756 7.469140 7.585663 7.340090 7.892952 23 C 9.243477 7.657823 7.619682 7.538484 7.942969 24 C 8.369226 6.821643 6.595843 6.599880 6.886271 25 C 7.401487 5.630789 5.344822 5.240321 5.575382 26 C 3.313430 2.515640 1.525462 2.537343 2.997911 27 C 3.740127 3.584094 2.536407 3.621033 3.662579 28 C 4.397394 4.719193 3.806082 4.763614 4.651701 29 C 4.696389 5.076714 4.348454 5.118537 5.091576 30 C 4.358240 4.386371 3.844265 4.417069 4.633868 31 C 3.668093 3.103796 2.557271 3.122689 3.614681 32 H 3.131557 4.464275 5.221890 6.638354 7.639452 33 H 1.080373 2.860420 3.598937 4.874861 5.922970 34 H 4.404468 2.664633 1.930538 2.481071 3.076173 35 H 4.909195 2.737903 2.163812 1.091708 2.153264 36 H 8.162269 5.770407 5.884703 4.952553 5.661448 37 H 8.609394 6.547533 6.810281 6.305177 7.047564 38 H 10.073387 8.327008 8.544619 8.268859 8.869992 39 H 8.619528 7.278216 6.937812 7.076264 7.229363 40 H 6.861727 5.149988 4.633855 4.619384 4.804961 41 H 4.036900 3.830739 2.733548 3.865124 3.816585 42 H 5.526400 6.123677 5.431264 6.168389 6.054341 43 H 4.998188 5.062707 4.689753 5.088635 5.344596 44 H 2.719630 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737934 4.183662 46 H 6.080927 4.222873 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761672 10.287691 6.766974 27 C 4.877200 7.243030 6.561264 10.529266 7.377178 28 C 6.126729 8.530425 7.909933 11.864806 8.754479 29 C 6.576019 8.989371 8.553695 12.909115 9.548789 30 C 5.870219 8.219302 7.962839 12.722175 9.092857 31 C 4.531561 6.861879 6.611887 11.478694 7.764398 32 H 6.787046 7.986837 7.085085 8.883276 7.166558 33 H 5.739705 7.646832 7.230622 11.274909 8.085944 34 H 2.439524 4.188740 3.174144 7.094006 3.779776 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742014 2.723896 4.581580 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054630 9.629206 13.927025 10.618566 43 H 6.511063 8.775821 8.659596 13.610904 9.864587 44 H 3.387160 5.160313 5.010083 9.858298 6.122576 45 H 2.569925 3.956477 3.547395 8.105407 4.479181 46 H 2.769310 4.791217 4.198033 8.597389 5.102090 47 H 2.685094 4.464694 4.392276 9.448334 5.588338 48 H 3.436944 5.698715 5.407160 10.257738 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031436 9.070342 9.025229 7.924662 6.718127 27 C 8.701710 9.608505 9.365062 8.151033 7.068832 28 C 10.081810 10.989892 10.723908 9.488905 8.429786 29 C 10.838654 11.845690 11.705924 10.526284 9.386631 30 C 10.316406 11.422369 11.444669 10.359973 9.132609 31 C 8.962944 10.091702 10.173523 9.140113 7.882085 32 H 7.934900 8.373559 8.096623 7.338580 6.842722 33 H 9.088277 10.046634 10.107736 9.217977 8.169383 34 H 5.104230 5.995059 5.838666 4.726287 3.538440 35 H 6.797006 8.065398 8.393764 7.543028 6.170858 36 H 2.929273 4.246331 5.260328 5.271328 4.275258 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262962 9.055508 8.680459 7.413518 6.432219 42 H 11.915353 12.911641 12.743476 11.543399 10.425208 43 H 11.040855 12.198899 12.304753 11.266716 10.006857 44 H 7.076342 8.228536 8.539527 7.771714 6.543284 45 H 5.409781 6.502842 6.797657 6.086109 4.904942 46 H 6.455210 7.444979 7.325334 6.172349 4.940641 47 H 6.782787 7.941764 8.097599 7.136066 5.821943 48 H 7.837320 8.942429 8.944938 7.838040 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428138 7.187745 7.198977 33 H 3.166889 3.691595 4.096267 4.084710 3.606294 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094396 36 H 7.308988 8.318700 9.600878 10.029834 9.215960 37 H 8.331236 9.142009 10.507900 11.150845 10.504432 38 H 10.045606 10.629529 12.012674 12.838448 12.368641 39 H 8.148571 8.190963 9.476261 10.606191 10.581275 40 H 5.904624 6.138671 7.477542 8.484052 8.322468 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921040 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319631 3.649015 4.727634 5.433291 5.217090 47 H 4.007774 4.724213 5.633693 5.956782 5.404702 48 H 2.671909 3.194783 3.927236 4.236248 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026283 4.983563 0.000000 35 H 2.828094 7.126640 4.779189 3.483164 0.000000 36 H 7.861192 8.797963 8.573803 5.229429 5.211595 37 H 9.129031 8.395961 9.261288 5.631971 6.806412 38 H 11.022535 9.126268 10.880896 7.017243 8.931433 39 H 9.437258 7.385064 9.495073 5.012515 8.081798 40 H 7.130541 6.482041 7.592294 2.756331 5.633061 41 H 3.363428 5.278304 4.255423 3.182953 4.521413 42 H 3.383810 7.965860 4.849048 6.933383 6.052599 43 H 2.132515 7.984653 4.102604 6.554029 4.562907 44 H 2.800509 5.158916 2.676934 3.644984 2.560713 45 H 4.099162 4.603028 3.783538 2.559564 3.028961 46 H 4.242060 7.415977 6.260367 2.653070 3.060131 47 H 4.428568 8.596703 6.840281 3.880963 2.513986 48 H 3.069162 7.887762 5.750834 3.754137 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814529 10.098898 7.350828 5.456099 42 H 11.091096 12.233096 13.909593 11.582282 9.502364 43 H 9.723639 11.145083 13.113309 11.540832 9.239073 44 H 6.055959 7.086870 9.032278 8.286665 6.107850 45 H 4.864930 5.513056 7.318593 6.655988 4.598981 46 H 5.798749 6.885348 8.468915 6.399641 4.061918 47 H 5.351642 6.963119 8.869836 7.555769 5.164714 48 H 6.691874 8.110827 9.929619 8.105679 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490865 6.386959 6.050416 4.763258 4.411890 47 H 4.893541 6.869836 5.982840 4.908568 4.829299 48 H 3.558070 5.131265 4.544445 4.417572 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450544927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000011 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000113 0.000000741 0.000000293 2 9 0.000000316 0.000001166 0.000000700 3 9 -0.000000405 0.000000381 -0.000000092 4 8 -0.000000142 -0.000000047 -0.000000122 5 7 0.000000731 -0.000000204 0.000000465 6 7 0.000000676 -0.000000655 0.000000017 7 7 0.000001171 -0.000000428 0.000000544 8 7 -0.000000290 0.000000064 -0.000000156 9 7 -0.000000492 -0.000002144 -0.000001174 10 6 0.000001010 -0.000000795 0.000000222 11 6 0.000000828 -0.000000248 0.000000587 12 6 0.000000632 0.000000269 0.000000363 13 6 -0.000000042 0.000000310 0.000000146 14 6 -0.000000172 0.000000668 0.000000118 15 6 -0.000000669 0.000000844 -0.000000041 16 6 0.000000037 0.000000407 0.000000194 17 6 -0.000000083 0.000000309 0.000000120 18 6 -0.000000125 -0.000000016 -0.000000233 19 6 -0.000000397 -0.000001809 -0.000000977 20 6 -0.000000227 -0.000000521 -0.000000330 21 6 -0.000000080 -0.000000678 -0.000000316 22 6 -0.000000111 -0.000001091 -0.000000552 23 6 -0.000000348 -0.000001361 -0.000000774 24 6 -0.000000520 -0.000001211 -0.000000760 25 6 -0.000000448 -0.000000764 -0.000000585 26 6 0.000000009 0.000000575 0.000000243 27 6 -0.000000204 0.000000366 0.000000049 28 6 -0.000000251 0.000000589 0.000000084 29 6 -0.000000052 0.000000958 0.000000381 30 6 0.000000137 0.000001140 0.000000562 31 6 0.000000241 0.000000923 0.000000420 32 1 0.000001052 -0.000001188 0.000000147 33 1 0.000000942 0.000000247 0.000000663 34 1 -0.000000162 -0.000000154 -0.000000129 35 1 -0.000000013 0.000000990 0.000000408 36 1 -0.000000037 0.000000291 0.000000115 37 1 0.000000085 -0.000000464 -0.000000144 38 1 -0.000000023 -0.000001217 -0.000000518 39 1 -0.000000671 -0.000001410 -0.000000976 40 1 -0.000000558 -0.000000647 -0.000000603 41 1 -0.000000314 0.000000062 -0.000000163 42 1 -0.000000086 0.000001105 0.000000402 43 1 0.000000270 0.000001455 0.000000752 44 1 0.000000670 0.000000468 0.000000609 45 1 0.000000540 0.000000033 0.000000339 46 1 -0.000000821 0.000000578 -0.000000266 47 1 -0.000000805 0.000001077 -0.000000042 48 1 -0.000000686 0.000001038 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 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 0.000000271 RMS 0.000000056 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= -3.50D-11 DEPred=-2.92D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00290 0.00310 0.00370 0.00443 Eigenvalues --- 0.00846 0.00999 0.01266 0.01563 0.01651 Eigenvalues --- 0.01837 0.01953 0.02089 0.02126 0.02126 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02236 0.02240 0.02263 0.02265 0.02284 Eigenvalues --- 0.02291 0.02301 0.02324 0.02345 0.02472 Eigenvalues --- 0.02521 0.02584 0.02832 0.03383 0.04378 Eigenvalues --- 0.04734 0.04978 0.05183 0.05473 0.05534 Eigenvalues --- 0.05613 0.06007 0.06757 0.07107 0.07236 Eigenvalues --- 0.07652 0.08567 0.08611 0.09601 0.12807 Eigenvalues --- 0.15015 0.15699 0.15832 0.15972 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16012 Eigenvalues --- 0.16026 0.16123 0.16239 0.17397 0.17500 Eigenvalues --- 0.18872 0.19442 0.21225 0.22027 0.22093 Eigenvalues --- 0.22460 0.23055 0.23287 0.23428 0.23687 Eigenvalues --- 0.24138 0.24517 0.24854 0.24930 0.25000 Eigenvalues --- 0.25063 0.25391 0.25802 0.26453 0.26848 Eigenvalues --- 0.28499 0.29319 0.29586 0.30351 0.31174 Eigenvalues --- 0.33022 0.33619 0.34079 0.34547 0.34673 Eigenvalues --- 0.34714 0.34949 0.35022 0.35349 0.35491 Eigenvalues --- 0.35538 0.35573 0.35602 0.35615 0.35706 Eigenvalues --- 0.35960 0.36043 0.36131 0.36324 0.37562 Eigenvalues --- 0.39719 0.40721 0.40943 0.42684 0.42783 Eigenvalues --- 0.43476 0.45339 0.46090 0.46114 0.47005 Eigenvalues --- 0.47121 0.47327 0.47497 0.47954 0.48258 Eigenvalues --- 0.48620 0.49508 0.50572 0.51783 0.52558 Eigenvalues --- 0.52751 0.53959 0.55545 0.55953 0.60105 Eigenvalues --- 0.67119 0.68140 1.31003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.49011170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63744 0.36256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 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-0.00000 -0.00027 D98 -3.13384 -0.00000 -0.00000 -0.00000 -0.00000 -3.13384 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00431 0.00000 -0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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=-1.164769D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926475 6.673991 2 9 0 -1.988320 10.819607 2.821631 3 9 0 2.368704 9.374734 -0.053919 4 8 0 1.084365 8.418111 4.470997 5 7 0 1.125686 11.198094 5.088914 6 7 0 2.144357 10.918950 5.933714 7 7 0 2.700460 12.625161 4.565938 8 7 0 -0.492536 7.381465 6.490035 9 7 0 3.769632 4.254562 11.989587 10 6 0 3.060423 11.797981 5.581510 11 6 0 1.478373 12.214633 4.284389 12 6 0 -0.101724 10.427977 5.116298 13 6 0 -0.055002 9.191330 4.180185 14 6 0 -1.351353 8.339587 4.374184 15 6 0 -1.369552 7.118383 3.444117 16 6 0 -1.478632 7.879724 5.803595 17 6 0 -2.193951 7.228477 8.034314 18 6 0 -0.874663 7.012505 7.765520 19 6 0 2.985506 4.722258 11.278224 20 6 0 0.120905 6.429458 8.682176 21 6 0 -0.114456 6.371105 10.060135 22 6 0 0.818288 5.809792 10.914040 23 6 0 2.013880 5.301505 10.396976 24 6 0 2.264285 5.361337 9.023445 25 6 0 1.322271 5.921830 8.177757 26 6 0 0.070378 9.649146 2.730455 27 6 0 1.179546 9.294252 1.966894 28 6 0 1.284305 9.733454 0.659018 29 6 0 0.321856 10.524093 0.058199 30 6 0 -0.789945 10.885365 0.808468 31 6 0 -0.892046 10.445693 2.114861 32 1 0 4.019545 11.849493 6.077644 33 1 0 0.822069 12.620335 3.528165 34 1 0 0.911361 7.972155 5.323310 35 1 0 -2.207654 8.975373 4.141050 36 1 0 -2.744224 7.002644 8.934916 37 1 0 -1.027482 6.781911 10.475332 38 1 0 0.628997 5.770680 11.980298 39 1 0 3.191439 4.967000 8.624154 40 1 0 1.510898 5.962802 7.112277 41 1 0 1.954268 8.676512 2.399712 42 1 0 0.442382 10.846413 -0.968789 43 1 0 -1.578158 11.502473 0.394370 44 1 0 -0.929912 11.080863 4.842127 45 1 0 -0.239436 10.104750 6.147353 46 1 0 -0.487752 6.499146 3.616990 47 1 0 -2.260826 6.514972 3.627508 48 1 0 -1.377728 7.428448 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482494 3.870511 5.596290 2.848128 0.000000 6 N 5.978577 5.174355 6.187623 3.085015 1.352515 7 N 7.666067 5.318579 5.658481 4.507775 2.188592 8 N 2.551342 5.245511 7.415062 2.763651 4.375893 9 N 9.341927 12.661171 13.161489 9.004166 10.140137 10 C 7.255818 5.836433 6.173221 4.069590 2.084640 11 C 6.630191 4.012944 5.261049 3.821471 1.343503 12 C 4.118005 2.996350 5.826103 2.421318 1.449264 13 C 4.045238 2.869612 4.882174 1.407336 2.499382 14 C 2.847168 2.994436 5.875241 2.438906 3.849367 15 C 3.697677 3.803870 5.594813 2.960656 5.057233 16 C 1.734487 4.218389 7.165719 2.938475 4.278413 17 C 1.718345 6.333291 9.531199 4.985962 5.954261 18 C 2.539999 6.338477 8.788809 4.082573 5.355816 19 C 8.187284 11.551215 12.265538 7.975714 9.148931 20 C 3.984752 7.620251 9.489288 4.755736 6.054833 21 C 4.699586 8.700373 10.838909 6.071728 7.039234 22 C 6.072199 9.922821 11.636525 6.956072 7.941057 23 C 6.758094 10.190825 11.222223 6.759768 7.983369 24 C 6.291534 9.291925 9.925562 5.608999 7.130545 25 C 4.977336 7.977238 8.987661 4.475276 6.117071 26 C 5.273787 2.369921 3.620821 2.360742 3.012515 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668438 29 C 7.836238 3.613973 2.350146 4.948673 5.138922 30 C 6.924435 2.343768 3.605938 4.797342 4.699963 31 C 5.611071 1.356890 4.059933 3.683567 3.671831 32 H 8.044500 6.910625 6.815114 4.792805 3.126712 33 H 6.809589 3.411758 5.075168 4.314675 2.133282 34 H 4.117648 4.772266 5.745055 0.977366 3.241536 35 H 2.847753 2.278196 6.220957 3.355115 4.117048 36 H 2.453566 7.246576 10.609807 6.048820 6.882568 37 H 4.423288 8.706626 11.363183 6.571841 7.290562 38 H 6.768761 10.780686 12.682198 7.975328 8.786051 39 H 7.115190 9.734074 9.768007 5.796434 7.455990 40 H 4.919350 7.364966 7.983199 3.631369 5.625893 41 H 6.569714 4.507202 2.584488 2.261354 3.778456 42 H 8.867832 4.502923 2.591051 5.991666 6.106255 43 H 7.360808 2.554630 4.506214 5.763784 5.426063 44 H 4.183458 2.295842 6.145162 3.359359 2.073675 45 H 3.538784 3.824924 6.766911 2.721648 2.044322 46 H 4.193423 4.642272 5.468448 2.623606 5.181684 47 H 3.433368 4.387890 6.569908 3.940015 5.961191 48 H 4.592870 3.471646 4.882131 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447077 6.433795 0.000000 9 N 9.150365 11.239245 7.628150 0.000000 10 C 1.317543 1.358377 5.740605 9.923185 0.000000 11 C 2.200591 1.319582 5.666469 11.312943 2.087823 12 C 2.440103 3.603158 3.364688 10.017014 3.477429 13 C 3.301017 4.419566 2.966893 9.999313 4.297000 14 C 4.615759 5.900856 2.476366 10.045212 5.734274 15 C 5.743689 6.938882 3.180564 10.374861 6.789092 16 C 4.730737 6.443274 1.300711 8.885526 6.000423 17 C 6.070669 8.069020 2.302828 7.749366 7.382754 18 C 5.265957 7.383815 1.381671 6.857002 6.569290 19 C 8.226197 10.372652 6.488059 1.157424 9.084273 20 C 5.639498 7.873007 2.467409 5.383526 6.861190 21 C 6.543124 8.787671 3.729529 4.825835 7.719386 22 C 7.257107 9.502117 4.874447 3.505135 8.325950 23 C 7.175892 9.386604 5.086506 2.591364 8.154028 24 C 6.359865 8.533625 4.254309 3.505570 7.342421 25 C 5.539203 7.738171 2.876189 4.826946 6.655135 26 C 4.021773 4.375270 4.426476 11.336558 4.656864 27 C 4.393878 4.490341 5.187814 11.513531 4.782448 28 C 5.474259 5.062755 6.533741 12.828753 5.625637 29 C 6.164341 5.512890 7.204711 13.912304 6.295197 30 C 5.905878 5.415569 6.681764 13.775874 6.200011 31 C 4.901771 4.864561 5.356421 12.552751 5.428476 32 H 2.098323 2.151024 6.363349 9.627902 1.081073 33 H 3.229524 2.146008 6.160083 12.258465 3.146860 34 H 3.252149 5.042316 1.918616 8.150428 4.395689 35 H 5.092262 6.131155 3.316610 10.936797 6.147737 36 H 6.945710 8.963551 3.345303 7.701513 8.242240 37 H 6.913895 9.108351 4.065492 5.629633 8.113040 38 H 8.084687 10.307647 5.830562 3.487448 9.120563 39 H 6.615177 8.680876 4.894464 3.488268 7.479114 40 H 5.133584 7.230901 2.532496 5.639868 6.228450 41 H 4.189729 4.565212 4.939102 10.715171 4.592492 42 H 7.109608 6.236670 8.277318 14.914510 7.118008 43 H 6.699399 6.080212 7.437635 14.682647 6.964925 44 H 3.266329 3.954837 4.073382 10.943961 4.121131 45 H 2.528049 4.182862 2.756405 9.188527 3.751837 46 H 5.641797 6.970886 3.005477 9.657321 6.672821 47 H 6.642232 7.926500 3.474438 10.554632 7.748806 48 H 6.090210 6.952541 4.187044 11.338841 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391527 1.551704 0.000000 14 C 4.799104 2.544342 1.563211 0.000000 15 C 5.898178 3.918799 2.562606 1.535153 0.000000 16 C 5.462903 2.976885 2.526360 1.506948 2.481669 17 C 7.239451 4.809265 4.825164 3.916770 4.664940 18 C 6.687091 4.391043 4.274780 3.672810 4.350937 19 C 10.359578 8.947377 8.921852 8.919596 9.277994 20 C 7.392665 5.362201 5.284581 4.937097 5.489384 21 C 8.369179 6.395303 6.521581 6.142872 6.775352 22 C 9.241752 7.469128 7.585660 7.340090 7.892959 23 C 9.243475 7.657811 7.619679 7.538485 7.942979 24 C 8.369228 6.821631 6.595840 6.599882 6.886283 25 C 7.401490 5.630778 5.344819 5.240323 5.575393 26 C 3.313440 2.515640 1.525462 2.537343 2.997911 27 C 3.740148 3.584094 2.536407 3.621034 3.662580 28 C 4.397412 4.719193 3.806082 4.763614 4.651702 29 C 4.696397 5.076714 4.348454 5.118537 5.091577 30 C 4.358239 4.386370 3.844265 4.417069 4.633869 31 C 3.668091 3.103796 2.557271 3.122689 3.614682 32 H 3.131557 4.464276 5.221888 6.638356 7.639453 33 H 1.080373 2.860419 3.598952 4.874866 5.922984 34 H 4.404484 2.664631 1.930538 2.481072 3.076175 35 H 4.909190 2.737902 2.163812 1.091708 2.153264 36 H 8.162265 5.770404 5.884703 4.952553 5.661449 37 H 8.609388 6.547524 6.810278 6.305176 7.047568 38 H 10.073380 8.326996 8.544616 8.268859 8.869999 39 H 8.619533 7.278204 6.937810 7.076267 7.229376 40 H 6.861735 5.149978 4.633854 4.619388 4.804972 41 H 4.036928 3.830740 2.733548 3.865125 3.816586 42 H 5.526408 6.123677 5.431264 6.168389 6.054342 43 H 4.998180 5.062707 4.689753 5.088635 5.344597 44 H 2.719622 1.089644 2.184942 2.812681 4.224804 45 H 3.297440 1.089273 2.176718 2.737935 4.183663 46 H 6.080943 4.222873 2.784298 2.169418 1.091289 47 H 6.848302 4.710607 3.511980 2.171148 1.091836 48 H 5.884193 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542485 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287690 6.766973 27 C 4.877200 7.243031 6.561266 10.529268 7.377180 28 C 6.126730 8.530426 7.909935 11.864809 8.754481 29 C 6.576019 8.989371 8.553695 12.909116 9.548790 30 C 5.870218 8.219301 7.962838 12.722174 9.092856 31 C 4.531561 6.861877 6.611885 11.478691 7.764396 32 H 6.787056 7.986857 7.085100 8.883285 7.166572 33 H 5.739704 7.646822 7.230618 11.274906 8.085940 34 H 2.439526 4.188742 3.174145 7.094006 3.779777 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742013 2.723896 4.581580 2.158338 38 H 6.858704 5.066063 4.644080 2.673056 3.401434 39 H 6.184584 5.870656 4.631903 2.673274 3.401518 40 H 3.784776 4.022187 2.686914 4.590047 2.148122 41 H 4.899602 7.145156 6.289965 9.773819 6.919524 42 H 7.639158 10.054630 9.629206 13.927027 10.618567 43 H 6.511063 8.775819 8.659594 13.610901 9.864584 44 H 3.387153 5.160303 5.010071 9.858280 6.122561 45 H 2.569925 3.956475 3.547387 8.105387 4.479167 46 H 2.769311 4.791219 4.198039 8.597404 5.102100 47 H 2.685095 4.464695 4.392281 9.448348 5.588347 48 H 3.436945 5.698716 5.407163 10.257749 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031434 9.070340 9.025228 7.924662 6.718127 27 C 8.701712 9.608506 9.365065 8.151037 7.068835 28 C 10.081812 10.989894 10.723912 9.488910 8.429790 29 C 10.838653 11.845690 11.705925 10.526287 9.386633 30 C 10.316403 11.422365 11.444668 10.359974 9.132610 31 C 8.962940 10.091698 10.173520 9.140112 7.882084 32 H 7.934919 8.373575 8.096633 7.338587 6.842730 33 H 9.088267 10.046625 10.107733 9.217980 8.169387 34 H 5.104231 5.995060 5.838666 4.726286 3.538439 35 H 6.797003 8.065396 8.393763 7.543028 6.170859 36 H 2.929273 4.246331 5.260328 5.271327 4.275258 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055512 8.680464 7.413524 6.432223 42 H 11.915352 12.911641 12.743478 11.543403 10.425212 43 H 11.040850 12.198895 12.304750 11.266715 10.006857 44 H 7.076326 8.228518 8.539510 7.771698 6.543270 45 H 5.409768 6.502826 6.797639 6.086090 4.904925 46 H 6.455220 7.444990 7.325347 6.172363 4.940655 47 H 6.782794 7.941774 8.097612 7.136081 5.821956 48 H 7.837325 8.942436 8.944948 7.838051 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625045 5.611873 6.428116 7.187720 7.198955 33 H 3.166914 3.691637 4.096309 4.084741 3.606308 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762821 4.037545 4.989290 5.046448 4.094395 36 H 7.308988 8.318701 9.600878 10.029834 9.215958 37 H 8.331234 9.142010 10.507901 11.150843 10.504428 38 H 10.045604 10.629531 12.012676 12.838447 12.368637 39 H 8.148571 8.190967 9.476267 10.606195 10.581276 40 H 5.904625 6.138675 7.477547 8.484057 8.322470 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921044 4.976233 4.040819 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319632 3.649017 4.727635 5.433292 5.217091 47 H 4.007775 4.724214 5.633694 5.956783 5.404702 48 H 2.671910 3.194784 3.927237 4.236249 3.849943 31 32 33 34 35 31 C 0.000000 32 H 6.465140 0.000000 33 H 3.108808 4.161478 0.000000 34 H 4.434502 5.026289 4.983583 0.000000 35 H 2.828093 7.126638 4.779184 3.483165 0.000000 36 H 7.861190 8.797984 8.573789 5.229432 5.211594 37 H 9.129026 8.395983 9.261272 5.631973 6.806409 38 H 11.022530 9.126286 10.880882 7.017244 8.931430 39 H 9.437258 7.385065 9.495081 5.012513 8.081799 40 H 7.130542 6.482045 7.592305 2.756329 5.633063 41 H 3.363428 5.278292 4.255470 3.182954 4.521413 42 H 3.383810 7.965833 4.849078 6.933384 6.052598 43 H 2.132515 7.984630 4.102606 6.554029 4.562906 44 H 2.800511 5.158917 2.676922 3.644981 2.560707 45 H 4.099163 4.603033 3.783531 2.559558 3.028964 46 H 4.242061 7.415980 6.260390 2.653073 3.060131 47 H 4.428569 8.596706 6.840290 3.880966 2.513986 48 H 3.069164 7.887757 5.750852 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814532 10.098902 7.350833 5.456104 42 H 11.091096 12.233094 13.909592 11.582287 9.502369 43 H 9.723636 11.145077 13.113303 11.540832 9.239075 44 H 6.055949 7.086854 9.032259 8.286651 6.107838 45 H 4.864929 5.513046 7.318578 6.655969 4.598965 46 H 5.798751 6.885355 8.468926 6.399657 4.061932 47 H 5.351643 6.963123 8.869845 7.555785 5.164728 48 H 6.691875 8.110831 9.929626 8.105692 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975359 4.514480 0.000000 45 H 4.571325 7.187101 6.069812 1.770076 0.000000 46 H 3.490867 6.386960 6.050418 4.763255 4.411890 47 H 4.893542 6.869837 5.982840 4.908563 4.829300 48 H 3.558071 5.131266 4.544446 4.417569 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449320073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000041 0.000000717 0.000000266 2 9 0.000000326 0.000001144 0.000000633 3 9 -0.000000456 0.000000400 -0.000000059 4 8 -0.000000156 0.000000009 -0.000000157 5 7 0.000000613 -0.000000233 0.000000277 6 7 0.000000836 -0.000000438 0.000000613 7 7 0.000001026 -0.000000778 0.000000353 8 7 -0.000000092 0.000000015 -0.000000126 9 7 -0.000000529 -0.000002134 -0.000001224 10 6 0.000000942 -0.000000746 0.000000189 11 6 0.000001129 0.000000062 0.000000351 12 6 0.000000449 0.000000165 0.000000399 13 6 0.000000046 0.000000286 0.000000213 14 6 -0.000000178 0.000000637 0.000000162 15 6 -0.000000673 0.000000808 -0.000000091 16 6 -0.000000324 0.000000672 0.000000085 17 6 -0.000000009 0.000000279 0.000000060 18 6 -0.000000241 -0.000000080 0.000000042 19 6 -0.000000201 -0.000001911 -0.000000804 20 6 -0.000000232 -0.000000517 -0.000000365 21 6 -0.000000062 -0.000000667 -0.000000350 22 6 -0.000000331 -0.000001053 -0.000000514 23 6 -0.000000414 -0.000001330 -0.000000827 24 6 -0.000000485 -0.000001145 -0.000000970 25 6 -0.000000465 -0.000000772 -0.000000542 26 6 0.000000139 0.000000525 0.000000230 27 6 -0.000000214 0.000000372 0.000000078 28 6 -0.000000159 0.000000550 0.000000051 29 6 -0.000000042 0.000000949 0.000000366 30 6 0.000000093 0.000001155 0.000000521 31 6 0.000000106 0.000000982 0.000000518 32 1 0.000001001 -0.000001193 0.000000166 33 1 0.000000998 0.000000142 0.000000654 34 1 -0.000000171 -0.000000129 -0.000000149 35 1 -0.000000019 0.000000947 0.000000407 36 1 -0.000000025 0.000000251 0.000000078 37 1 0.000000084 -0.000000501 -0.000000141 38 1 -0.000000033 -0.000001264 -0.000000508 39 1 -0.000000628 -0.000001392 -0.000000966 40 1 -0.000000521 -0.000000619 -0.000000602 41 1 -0.000000319 0.000000082 -0.000000144 42 1 -0.000000086 0.000001100 0.000000387 43 1 0.000000250 0.000001449 0.000000743 44 1 0.000000686 0.000000489 0.000000631 45 1 0.000000569 0.000000026 0.000000345 46 1 -0.000000800 0.000000574 -0.000000257 47 1 -0.000000791 0.000001085 -0.000000042 48 1 -0.000000681 0.000001029 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 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 0.000000367 RMS 0.000000093 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= -5.46D-12 DEPred=-1.16D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00255 0.00316 0.00436 0.00537 Eigenvalues --- 0.00868 0.00993 0.01270 0.01564 0.01665 Eigenvalues --- 0.01838 0.01958 0.02109 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02226 0.02234 Eigenvalues --- 0.02238 0.02244 0.02263 0.02265 0.02284 Eigenvalues --- 0.02292 0.02301 0.02334 0.02345 0.02463 Eigenvalues --- 0.02528 0.02784 0.02844 0.03428 0.04370 Eigenvalues --- 0.04780 0.04966 0.05199 0.05419 0.05527 Eigenvalues --- 0.05609 0.06007 0.06748 0.07095 0.07190 Eigenvalues --- 0.07549 0.08576 0.08670 0.09584 0.12693 Eigenvalues --- 0.14858 0.15692 0.15816 0.15971 0.15978 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16025 0.16118 0.16233 0.17369 0.17478 Eigenvalues --- 0.18724 0.19380 0.21369 0.22024 0.22140 Eigenvalues --- 0.22595 0.23055 0.23282 0.23446 0.23713 Eigenvalues --- 0.24138 0.24500 0.24820 0.24979 0.24998 Eigenvalues --- 0.25152 0.25386 0.25805 0.26489 0.26844 Eigenvalues --- 0.28430 0.29203 0.29613 0.30297 0.31149 Eigenvalues --- 0.33028 0.33538 0.34049 0.34540 0.34671 Eigenvalues --- 0.34707 0.34926 0.34967 0.35252 0.35492 Eigenvalues --- 0.35535 0.35571 0.35597 0.35611 0.35705 Eigenvalues --- 0.35953 0.36000 0.36114 0.36322 0.37556 Eigenvalues --- 0.39534 0.40562 0.40958 0.42716 0.42784 Eigenvalues --- 0.43479 0.45227 0.45981 0.46113 0.47010 Eigenvalues --- 0.47156 0.47297 0.47475 0.47861 0.48246 Eigenvalues --- 0.48607 0.49606 0.50574 0.51864 0.52488 Eigenvalues --- 0.52743 0.53907 0.55506 0.55942 0.60076 Eigenvalues --- 0.66964 0.68384 1.30915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.78935766D-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= 2.31146004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85733 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 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-3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.565512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926475 6.673995 2 9 0 -1.988337 10.819597 2.821616 3 9 0 2.368705 9.374740 -0.053913 4 8 0 1.084361 8.418136 4.471006 5 7 0 1.125676 11.198100 5.088924 6 7 0 2.144302 10.918982 5.933787 7 7 0 2.700507 12.625099 4.565936 8 7 0 -0.492534 7.381477 6.490038 9 7 0 3.769644 4.254551 11.989568 10 6 0 3.060405 11.797970 5.581574 11 6 0 1.478424 12.214583 4.284355 12 6 0 -0.101744 10.427997 5.116288 13 6 0 -0.055011 9.191344 4.180185 14 6 0 -1.351357 8.339594 4.374187 15 6 0 -1.369549 7.118388 3.444122 16 6 0 -1.478633 7.879732 5.803599 17 6 0 -2.193948 7.228477 8.034316 18 6 0 -0.874660 7.012512 7.765521 19 6 0 2.985516 4.722252 11.278210 20 6 0 0.120911 6.429463 8.682174 21 6 0 -0.114447 6.371107 10.060133 22 6 0 0.818298 5.809789 10.914034 23 6 0 2.013888 5.301503 10.396966 24 6 0 2.264290 5.361340 9.023434 25 6 0 1.322275 5.921836 8.177751 26 6 0 0.070369 9.649151 2.730452 27 6 0 1.179542 9.294261 1.966896 28 6 0 1.284301 9.733456 0.659019 29 6 0 0.321849 10.524086 0.058192 30 6 0 -0.789957 10.885354 0.808457 31 6 0 -0.892059 10.445688 2.114851 32 1 0 4.019505 11.849491 6.077749 33 1 0 0.822164 12.620256 3.528077 34 1 0 0.911355 7.972179 5.323319 35 1 0 -2.207662 8.975374 4.141052 36 1 0 -2.744220 7.002639 8.934918 37 1 0 -1.027472 6.781911 10.475333 38 1 0 0.629009 5.770674 11.980292 39 1 0 3.191443 4.967003 8.624140 40 1 0 1.510899 5.962812 7.112270 41 1 0 1.954268 8.676528 2.399720 42 1 0 0.442375 10.846402 -0.968797 43 1 0 -1.578174 11.502454 0.394353 44 1 0 -0.929921 11.080888 4.842099 45 1 0 -0.239474 10.104778 6.147344 46 1 0 -0.487746 6.499156 3.616996 47 1 0 -2.260820 6.514972 3.627515 48 1 0 -1.377729 7.428451 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918413 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647494 4.234262 4.799951 0.000000 5 N 5.482489 3.870534 5.596297 2.848109 0.000000 6 N 5.978538 5.174379 6.187697 3.085033 1.352516 7 N 7.666066 5.318623 5.658439 4.507713 2.188592 8 N 2.551342 5.245514 7.415058 2.763648 4.375881 9 N 9.341926 12.661181 13.161475 9.004163 10.140134 10 C 7.255789 5.836470 6.173266 4.069569 2.084640 11 C 6.630207 4.012982 5.260977 3.821405 1.343503 12 C 4.118009 2.996349 5.826101 2.421316 1.449264 13 C 4.045238 2.869611 4.882174 1.407337 2.499379 14 C 2.847168 2.994434 5.875242 2.438907 3.849364 15 C 3.697676 3.803862 5.594812 2.960661 5.057230 16 C 1.734487 4.218391 7.165718 2.938472 4.278405 17 C 1.718345 6.333298 9.531197 4.985958 5.954255 18 C 2.539999 6.338483 8.788805 4.082569 5.355806 19 C 8.187284 11.551226 12.265526 7.975711 9.148927 20 C 3.984752 7.620258 9.489281 4.755732 6.054824 21 C 4.699587 8.700383 10.838902 6.071723 7.039225 22 C 6.072199 9.922832 11.636516 6.956067 7.941050 23 C 6.758093 10.190834 11.222212 6.759765 7.983363 24 C 6.291532 9.291930 9.925549 5.608997 7.130539 25 C 4.977333 7.977242 8.987650 4.475273 6.117063 26 C 5.273789 2.369921 3.620821 2.360743 3.012525 27 C 6.427624 3.618378 2.346115 2.654660 3.657125 28 C 7.590385 4.070221 1.346433 4.037486 4.668448 29 C 7.836241 3.613973 2.350146 4.948674 5.138939 30 C 6.924439 2.343768 3.605937 4.797343 4.699985 31 C 5.611075 1.356890 4.059933 3.683567 3.671851 32 H 8.044457 6.910663 6.815190 4.792796 3.126713 33 H 6.809630 3.411800 5.075019 4.314589 2.133282 34 H 4.117642 4.772266 5.745056 0.977366 3.241518 35 H 2.847753 2.278195 6.220962 3.355115 4.117051 36 H 2.453566 7.246585 10.609805 6.048816 6.882562 37 H 4.423290 8.706638 11.363178 6.571835 7.290554 38 H 6.768763 10.780699 12.682190 7.975323 8.786045 39 H 7.115188 9.734078 9.767992 5.796433 7.455985 40 H 4.919346 7.364966 7.983187 3.631367 5.625884 41 H 6.569714 4.507202 2.584487 2.261356 3.778453 42 H 8.867835 4.502923 2.591052 5.991667 6.106274 43 H 7.360813 2.554630 4.506213 5.763784 5.426089 44 H 4.183487 2.295837 6.145146 3.359359 2.073679 45 H 3.538775 3.824912 6.766915 2.721655 2.044319 46 H 4.193422 4.642264 5.468444 2.623612 5.181677 47 H 3.433366 4.387883 6.569908 3.940018 5.961188 48 H 4.592869 3.471635 4.882134 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447051 6.433759 0.000000 9 N 9.150347 11.239192 7.628149 0.000000 10 C 1.317543 1.358377 5.740566 9.923134 0.000000 11 C 2.200591 1.319583 5.666448 11.312917 2.087823 12 C 2.440101 3.603159 3.364697 10.017038 3.477428 13 C 3.301035 4.419543 2.966895 9.999319 4.297000 14 C 4.615759 5.900841 2.476366 10.045210 5.734265 15 C 5.743701 6.938854 3.180562 10.374850 6.789086 16 C 4.730713 6.443254 1.300710 8.885525 6.000396 17 C 6.070623 8.069008 2.302828 7.749366 7.382712 18 C 5.265917 7.383786 1.381671 6.857002 6.569244 19 C 8.226175 10.372600 6.488058 1.157424 9.084221 20 C 5.639461 7.872968 2.467409 5.383526 6.861138 21 C 6.543076 8.787638 3.729528 4.825835 7.719328 22 C 7.257065 9.502079 4.874446 3.505136 8.325893 23 C 7.175865 9.386555 5.086505 2.591364 8.153974 24 C 6.359851 8.533568 4.254308 3.505570 7.342371 25 C 5.539184 7.738118 2.876188 4.826946 6.655087 26 C 4.021819 4.375260 4.426476 11.336559 4.656891 27 C 4.393940 4.490304 5.187812 11.513525 4.782479 28 C 5.474327 5.062731 6.533738 12.828744 5.625683 29 C 6.164405 5.512897 7.204710 13.912300 6.295253 30 C 5.905931 5.415599 6.681764 13.775876 6.200065 31 C 4.901813 4.864585 5.356422 12.552756 5.428518 32 H 2.098323 2.151024 6.363303 9.627832 1.081073 33 H 3.229524 2.146008 6.160069 12.258446 3.146860 34 H 3.252149 5.042257 1.918611 8.150426 4.395656 35 H 5.092259 6.131161 3.316610 10.936798 6.147738 36 H 6.945659 8.963544 3.345303 7.701512 8.242196 37 H 6.913837 9.108328 4.065491 5.629634 8.112981 38 H 8.084640 10.307615 5.830561 3.487448 9.120504 39 H 6.615176 8.680810 4.894462 3.488267 7.479070 40 H 5.133580 7.230840 2.532494 5.639869 6.228409 41 H 4.189790 4.565148 4.939099 10.715161 4.592509 42 H 7.109676 6.236682 8.277317 14.914504 7.118070 43 H 6.699448 6.080259 7.437637 14.682652 6.964984 44 H 3.266320 3.954853 4.073408 10.943998 4.121133 45 H 2.528027 4.182864 2.756420 9.188567 3.751826 46 H 5.641813 6.970841 3.005475 9.657307 6.672808 47 H 6.642235 7.926478 3.474435 10.554616 7.748797 48 H 6.090235 6.952519 4.187042 11.338830 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391497 1.551703 0.000000 14 C 4.799091 2.544342 1.563211 0.000000 15 C 5.898148 3.918799 2.562606 1.535153 0.000000 16 C 5.462895 2.976890 2.526361 1.506947 2.481668 17 C 7.239460 4.809276 4.825166 3.916770 4.664937 18 C 6.687082 4.391056 4.274783 3.672810 4.350933 19 C 10.359554 8.947401 8.921858 8.919594 9.277984 20 C 7.392649 5.362218 5.284585 4.937096 5.489378 21 C 8.369174 6.395320 6.521585 6.142872 6.775346 22 C 9.241742 7.469148 7.585664 7.340089 7.892952 23 C 9.243452 7.657832 7.619683 7.538484 7.942969 24 C 8.369194 6.821651 6.595844 6.599879 6.886271 25 C 7.401458 5.630796 5.344823 5.240320 5.575383 26 C 3.313409 2.515639 1.525461 2.537343 2.997908 27 C 3.740084 3.584093 2.536407 3.621034 3.662579 28 C 4.397356 4.719191 3.806081 4.763615 4.651699 29 C 4.696371 5.076711 4.348453 5.118538 5.091574 30 C 4.358242 4.386368 3.844264 4.417069 4.633864 31 C 3.668096 3.103794 2.557270 3.122689 3.614676 32 H 3.131557 4.464274 5.221894 6.638348 7.639453 33 H 1.080373 2.860423 3.598905 4.874851 5.922940 34 H 4.404430 2.664634 1.930539 2.481071 3.076177 35 H 4.909199 2.737898 2.163811 1.091708 2.153264 36 H 8.162281 5.770415 5.884706 4.952553 5.661445 37 H 8.609393 6.547540 6.810282 6.305177 7.047564 38 H 10.073377 8.327017 8.544621 8.268859 8.869993 39 H 8.619489 7.278225 6.937814 7.076263 7.229363 40 H 6.861691 5.149994 4.633856 4.619383 4.804960 41 H 4.036844 3.830740 2.733549 3.865126 3.816587 42 H 5.526385 6.123674 5.431263 6.168390 6.054338 43 H 4.998204 5.062705 4.689752 5.088635 5.344591 44 H 2.719646 1.089644 2.184943 2.812694 4.224810 45 H 3.297450 1.089273 2.176718 2.737927 4.183659 46 H 6.080896 4.222874 2.784299 2.169418 1.091289 47 H 6.848281 4.710607 3.511980 2.171148 1.091836 48 H 5.884162 4.244410 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716478 1.399132 22 C 5.973031 4.402167 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542483 4.933604 3.763207 2.452063 2.418972 25 C 4.161134 3.753892 2.487173 3.717287 1.398358 26 C 3.869687 6.254420 5.761672 10.287691 6.766974 27 C 4.877199 7.243030 6.561263 10.529263 7.377176 28 C 6.126729 8.530425 7.909932 11.864802 8.754477 29 C 6.576020 8.989373 8.553695 12.909113 9.548789 30 C 5.870220 8.219305 7.962840 12.722176 9.092858 31 C 4.531562 6.861882 6.611888 11.478695 7.764399 32 H 6.787022 7.986797 7.085040 8.883212 7.166503 33 H 5.739707 7.646856 7.230625 11.274889 8.085938 34 H 2.439520 4.188736 3.174140 7.094004 3.779773 35 H 2.120372 4.267240 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742016 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184582 5.870655 4.631903 2.673274 3.401518 40 H 3.784773 4.022184 2.686912 4.590048 2.148122 41 H 4.899600 7.145154 6.289961 9.773810 6.919518 42 H 7.639159 10.054632 9.629206 13.927022 10.618565 43 H 6.511065 8.775825 8.659598 13.610905 9.864588 44 H 3.387177 5.160338 5.010103 9.858318 6.122595 45 H 2.569923 3.956481 3.547403 8.105426 4.479194 46 H 2.769310 4.791216 4.198035 8.597391 5.102092 47 H 2.685093 4.464690 4.392275 9.448334 5.588338 48 H 3.436944 5.698713 5.407160 10.257739 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031436 9.070342 9.025228 7.924661 6.718125 27 C 8.701708 9.608502 9.365059 8.151030 7.068829 28 C 10.081808 10.989889 10.723905 9.488901 8.429782 29 C 10.838654 11.845689 11.705922 10.526281 9.386628 30 C 10.316407 11.422370 11.444669 10.359972 9.132608 31 C 8.962946 10.091704 10.173524 9.140113 7.882084 32 H 7.934837 8.373492 8.096560 7.338525 6.842671 33 H 9.088282 10.046633 10.107720 9.217947 8.169358 34 H 5.104226 5.995055 5.838663 4.726285 3.538438 35 H 6.797005 8.065398 8.393764 7.543027 6.170857 36 H 2.929274 4.246331 5.260327 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055505 8.680455 7.413514 6.432215 42 H 11.915352 12.911640 12.743474 11.543395 10.425205 43 H 11.040857 12.198902 12.304754 11.266715 10.006857 44 H 7.076363 8.228557 8.539546 7.771730 6.543300 45 H 5.409793 6.502857 6.797675 6.086127 4.904958 46 H 6.455212 7.444980 7.325335 6.172350 4.940643 47 H 6.782786 7.941763 8.097598 7.136066 5.821943 48 H 7.837320 8.942429 8.944939 7.838041 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625084 5.611925 6.428187 7.187797 7.199023 33 H 3.166839 3.691511 4.096179 4.084647 3.606266 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037548 4.989294 5.046452 4.094399 36 H 7.308990 8.318700 9.600878 10.029837 9.215964 37 H 8.331236 9.142008 10.507899 11.150846 10.504435 38 H 10.045606 10.629527 12.012672 12.838448 12.368643 39 H 8.148569 8.190959 9.476256 10.606187 10.581273 40 H 5.904621 6.138666 7.477537 8.484048 8.322465 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740348 3.988567 4.921028 4.976216 4.040804 45 H 3.461033 4.488506 5.708019 6.129328 5.423656 46 H 3.319627 3.649012 4.727630 5.433285 5.217083 47 H 4.007772 4.724213 5.633693 5.956781 5.404698 48 H 2.671906 3.194785 3.927236 4.236246 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465191 0.000000 33 H 3.108781 4.161478 0.000000 34 H 4.434502 5.026262 4.983520 0.000000 35 H 2.828095 7.126637 4.779200 3.483163 0.000000 36 H 7.861195 8.797919 8.573836 5.229426 5.211596 37 H 9.129033 8.395897 9.261306 5.631966 6.806412 38 H 11.022537 9.126198 10.880902 7.017239 8.931433 39 H 9.437257 7.385014 9.495032 5.012515 8.081797 40 H 7.130538 6.482000 7.592257 2.756330 5.633060 41 H 3.363428 5.278333 4.255330 3.182955 4.521416 42 H 3.383811 7.965919 4.848987 6.933384 6.052603 43 H 2.132516 7.984701 4.102601 6.554029 4.562910 44 H 2.800499 5.158915 2.676960 3.644989 2.560718 45 H 4.099156 4.603017 3.783552 2.559571 3.028947 46 H 4.242054 7.415976 6.260323 2.653077 3.060131 47 H 4.428564 8.596698 6.840261 3.880966 2.513986 48 H 3.069155 7.887774 5.750797 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950988 2.470145 0.000000 41 H 8.221102 8.814527 10.098895 7.350823 5.456094 42 H 11.091099 12.233096 13.909592 11.582277 9.502360 43 H 9.723644 11.145087 13.113312 11.540830 9.239070 44 H 6.055986 7.086892 9.032300 8.286680 6.107862 45 H 4.864935 5.513064 7.318607 6.656008 4.598997 46 H 5.798747 6.885350 8.468916 6.399641 4.061919 47 H 5.351637 6.963118 8.869835 7.555769 5.164713 48 H 6.691872 8.110828 9.929620 8.105680 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975341 4.514465 0.000000 45 H 4.571333 7.187098 6.069804 1.770077 0.000000 46 H 3.490866 6.386953 6.050409 4.763262 4.411894 47 H 4.893544 6.869835 5.982835 4.908574 4.829294 48 H 3.558075 5.131263 4.544437 4.417569 4.745170 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457932654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2280 197. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000134 0.000000723 0.000000261 2 9 0.000000134 0.000001201 0.000000692 3 9 -0.000000569 0.000000412 0.000000022 4 8 -0.000000268 0.000000223 -0.000000360 5 7 0.000000828 -0.000000956 0.000000674 6 7 0.000000608 -0.000000694 -0.000000212 7 7 0.000001114 -0.000000561 0.000000570 8 7 -0.000000062 -0.000000099 -0.000000150 9 7 -0.000000271 -0.000002271 -0.000000967 10 6 0.000001088 -0.000000468 0.000000242 11 6 0.000000852 0.000000170 0.000000496 12 6 0.000000657 0.000000981 0.000000506 13 6 0.000000251 -0.000000253 0.000000587 14 6 -0.000000201 0.000000910 -0.000000002 15 6 -0.000000850 0.000000606 -0.000000178 16 6 -0.000000427 0.000000680 0.000000238 17 6 0.000000085 0.000000274 0.000000084 18 6 -0.000000230 -0.000000009 -0.000000101 19 6 -0.000000818 -0.000001551 -0.000001363 20 6 -0.000000286 -0.000000461 -0.000000501 21 6 -0.000000086 -0.000000764 -0.000000056 22 6 -0.000000355 -0.000001024 -0.000000415 23 6 -0.000000077 -0.000001500 -0.000000710 24 6 -0.000000454 -0.000001221 -0.000000805 25 6 -0.000000288 -0.000000759 -0.000000644 26 6 0.000000192 0.000000566 0.000000087 27 6 -0.000000425 0.000000390 0.000000210 28 6 0.000000090 0.000000581 -0.000000267 29 6 -0.000000138 0.000000890 0.000000506 30 6 0.000000017 0.000001199 0.000000657 31 6 0.000000421 0.000000946 0.000000159 32 1 0.000001039 -0.000001273 0.000000166 33 1 0.000000963 0.000000154 0.000000650 34 1 -0.000000217 -0.000000110 -0.000000164 35 1 0.000000031 0.000000878 0.000000460 36 1 -0.000000085 0.000000287 0.000000056 37 1 0.000000132 -0.000000523 -0.000000142 38 1 -0.000000049 -0.000001235 -0.000000536 39 1 -0.000000630 -0.000001366 -0.000000993 40 1 -0.000000514 -0.000000665 -0.000000519 41 1 -0.000000311 0.000000023 -0.000000082 42 1 -0.000000041 0.000001097 0.000000369 43 1 0.000000274 0.000001460 0.000000779 44 1 0.000000722 0.000000300 0.000000736 45 1 0.000000423 0.000000086 0.000000258 46 1 -0.000000740 0.000000576 -0.000000234 47 1 -0.000000707 0.000001134 -0.000000069 48 1 -0.000000689 0.000001018 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002271 RMS 0.000000657 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 0.000000097 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= 1.96D-11 DEPred=-5.57D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00288 0.00309 0.00427 0.00566 Eigenvalues --- 0.00848 0.01004 0.01271 0.01571 0.01656 Eigenvalues --- 0.01838 0.01958 0.02085 0.02126 0.02127 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02239 0.02261 0.02265 0.02285 Eigenvalues --- 0.02291 0.02301 0.02326 0.02346 0.02475 Eigenvalues --- 0.02523 0.02680 0.02833 0.03381 0.04368 Eigenvalues --- 0.04763 0.04987 0.05190 0.05433 0.05540 Eigenvalues --- 0.05610 0.06002 0.06758 0.07158 0.07244 Eigenvalues --- 0.07547 0.08504 0.08565 0.09606 0.12773 Eigenvalues --- 0.15001 0.15669 0.15826 0.15973 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16023 0.16119 0.16232 0.17409 0.17454 Eigenvalues --- 0.18779 0.19382 0.21400 0.22028 0.22067 Eigenvalues --- 0.22558 0.23061 0.23292 0.23439 0.23693 Eigenvalues --- 0.24139 0.24515 0.24833 0.24941 0.25001 Eigenvalues --- 0.25058 0.25417 0.25800 0.26506 0.26611 Eigenvalues --- 0.28499 0.29240 0.29606 0.30377 0.31181 Eigenvalues --- 0.33021 0.33288 0.34031 0.34548 0.34672 Eigenvalues --- 0.34710 0.34906 0.34973 0.35205 0.35490 Eigenvalues --- 0.35534 0.35571 0.35595 0.35611 0.35700 Eigenvalues --- 0.35942 0.35986 0.36110 0.36310 0.37616 Eigenvalues --- 0.39565 0.40486 0.40855 0.42706 0.42785 Eigenvalues --- 0.43479 0.45355 0.45947 0.46114 0.47003 Eigenvalues --- 0.47127 0.47255 0.47446 0.47924 0.48273 Eigenvalues --- 0.48611 0.49512 0.50298 0.51755 0.52347 Eigenvalues --- 0.52751 0.53937 0.55273 0.55932 0.60117 Eigenvalues --- 0.66933 0.68116 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.23475460D-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: 0.62544 0.37456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 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 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.875897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926462 6.673992 2 9 0 -1.988330 10.819608 2.821621 3 9 0 2.368699 9.374725 -0.053916 4 8 0 1.084359 8.418126 4.471002 5 7 0 1.125689 11.198094 5.088918 6 7 0 2.144331 10.918964 5.933758 7 7 0 2.700504 12.625111 4.565932 8 7 0 -0.492536 7.381480 6.490040 9 7 0 3.769645 4.254569 11.989577 10 6 0 3.060424 11.797964 5.581546 11 6 0 1.478418 12.214595 4.284364 12 6 0 -0.101732 10.427993 5.116292 13 6 0 -0.055009 9.191341 4.180186 14 6 0 -1.351360 8.339598 4.374190 15 6 0 -1.369562 7.118393 3.444122 16 6 0 -1.478636 7.879733 5.803601 17 6 0 -2.193955 7.228462 8.034312 18 6 0 -0.874664 7.012507 7.765521 19 6 0 2.985517 4.722265 11.278216 20 6 0 0.120907 6.429462 8.682175 21 6 0 -0.114464 6.371080 10.060131 22 6 0 0.818282 5.809767 10.914033 23 6 0 2.013887 5.301511 10.396971 24 6 0 2.264304 5.361374 9.023443 25 6 0 1.322287 5.921865 8.177757 26 6 0 0.070370 9.649150 2.730454 27 6 0 1.179539 9.294253 1.966895 28 6 0 1.284299 9.733448 0.659018 29 6 0 0.321850 10.524083 0.058194 30 6 0 -0.789952 10.885358 0.808460 31 6 0 -0.892054 10.445692 2.114855 32 1 0 4.019532 11.849477 6.077706 33 1 0 0.822143 12.620280 3.528105 34 1 0 0.911355 7.972173 5.323317 35 1 0 -2.207662 8.975384 4.141059 36 1 0 -2.744229 7.002616 8.934911 37 1 0 -1.027502 6.781861 10.475328 38 1 0 0.628982 5.770631 11.980289 39 1 0 3.191468 4.967062 8.624153 40 1 0 1.510923 5.962860 7.112280 41 1 0 1.954262 8.676515 2.399718 42 1 0 0.442377 10.846399 -0.968796 43 1 0 -1.578166 11.502463 0.394358 44 1 0 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6.333305 9.531196 4.985962 5.954272 18 C 2.539999 6.338486 8.788804 4.082571 5.355814 19 C 8.187284 11.551222 12.265524 7.975710 9.148919 20 C 3.984752 7.620259 9.489280 4.755733 6.054827 21 C 4.699586 8.700391 10.838909 6.071733 7.039247 22 C 6.072199 9.922838 11.636522 6.956075 7.941066 23 C 6.758094 10.190832 11.222211 6.759764 7.983358 24 C 6.291534 9.291921 9.925540 5.608986 7.130514 25 C 4.977336 7.977234 8.987640 4.475261 6.117039 26 C 5.273794 2.369922 3.620821 2.360742 3.012521 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668444 29 C 7.836244 3.613972 2.350146 4.948672 5.138934 30 C 6.924445 2.343768 3.605938 4.797342 4.699979 31 C 5.611082 1.356890 4.059933 3.683567 3.671846 32 H 8.044489 6.910653 6.815162 4.792798 3.126712 33 H 6.809634 3.411788 5.075070 4.314616 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241520 35 H 2.847755 2.278197 6.220962 3.355115 4.117050 36 H 2.453566 7.246593 10.609804 6.048820 6.882583 37 H 4.423288 8.706653 11.363191 6.571852 7.290593 38 H 6.768761 10.780708 12.682200 7.975336 8.786072 39 H 7.115190 9.734063 9.767975 5.796414 7.455943 40 H 4.919351 7.364952 7.983168 3.631341 5.625839 41 H 6.569713 4.507202 2.584488 2.261352 3.778451 42 H 8.867838 4.502923 2.591051 5.991665 6.106268 43 H 7.360820 2.554630 4.506213 5.763783 5.426082 44 H 4.183498 2.295843 6.145152 3.359359 2.073678 45 H 3.538798 3.824919 6.766913 2.721653 2.044320 46 H 4.193414 4.642263 5.468437 2.623609 5.181677 47 H 3.433349 4.387886 6.569907 3.940017 5.961189 48 H 4.592859 3.471634 4.882135 3.367362 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433767 0.000000 9 N 9.150341 11.239196 7.628150 0.000000 10 C 1.317543 1.358377 5.740576 9.923137 0.000000 11 C 2.200591 1.319583 5.666451 11.312915 2.087823 12 C 2.440102 3.603158 3.364692 10.017024 3.477428 13 C 3.301029 4.419551 2.966892 9.999314 4.297001 14 C 4.615759 5.900847 2.476367 10.045212 5.734269 15 C 5.743697 6.938864 3.180567 10.374861 6.789089 16 C 4.730724 6.443264 1.300711 8.885526 6.000408 17 C 6.070655 8.069028 2.302828 7.749366 7.382743 18 C 5.265936 7.383801 1.381671 6.857002 6.569266 19 C 8.226172 10.372606 6.488059 1.157424 9.084226 20 C 5.639473 7.872982 2.467409 5.383526 6.861156 21 C 6.543115 8.787672 3.729531 4.825835 7.719372 22 C 7.257096 9.502109 4.874448 3.505135 8.325930 23 C 7.175866 9.386563 5.086506 2.591364 8.153983 24 C 6.359823 8.533555 4.254307 3.505570 7.342353 25 C 5.539159 7.738105 2.876187 4.826946 6.655071 26 C 4.021803 4.375263 4.426474 11.336556 4.656882 27 C 4.393917 4.490316 5.187810 11.513523 4.782467 28 C 5.474303 5.062739 6.533737 12.828742 5.625667 29 C 6.164383 5.512895 7.204709 13.912297 6.295235 30 C 5.905914 5.415590 6.681763 13.775872 6.200048 31 C 4.901800 4.864578 5.356422 12.552752 5.428505 32 H 2.098323 2.151024 6.363315 9.627839 1.081073 33 H 3.229524 2.146008 6.160070 12.258442 3.146860 34 H 3.252145 5.042274 1.918611 8.150425 4.395663 35 H 5.092260 6.131160 3.316609 10.936797 6.147738 36 H 6.945697 8.963568 3.345303 7.701513 8.242233 37 H 6.913899 9.108379 4.065495 5.629633 8.113046 38 H 8.084686 10.307657 5.830564 3.487448 9.120557 39 H 6.615124 8.680779 4.894461 3.488268 7.479027 40 H 5.133525 7.230808 2.532491 5.639868 6.228365 41 H 4.189766 4.565169 4.939096 10.715159 4.592501 42 H 7.109653 6.236679 8.277316 14.914502 7.118049 43 H 6.699433 6.080245 7.437636 14.682648 6.964966 44 H 3.266323 3.954847 4.073398 10.943979 4.121132 45 H 2.528036 4.182864 2.756412 9.188547 3.751830 46 H 5.641807 6.970854 3.005482 9.657322 6.672812 47 H 6.642234 7.926486 3.474439 10.554627 7.748800 48 H 6.090229 6.952529 4.187047 11.338842 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391507 1.551704 0.000000 14 C 4.799096 2.544343 1.563211 0.000000 15 C 5.898158 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976892 2.526361 1.506948 2.481668 17 C 7.239472 4.809286 4.825170 3.916770 4.664931 18 C 6.687090 4.391057 4.274783 3.672811 4.350934 19 C 10.359552 8.947387 8.921853 8.919595 9.277994 20 C 7.392655 5.362214 5.284583 4.937097 5.489382 21 C 8.369196 6.395330 6.521592 6.142875 6.775347 22 C 9.241760 7.469153 7.585669 7.340092 7.892955 23 C 9.243453 7.657821 7.619680 7.538485 7.942978 24 C 8.369178 6.821626 6.595832 6.599879 6.886285 25 C 7.401442 5.630771 5.344810 5.240320 5.575395 26 C 3.313419 2.515639 1.525462 2.537343 2.997908 27 C 3.740105 3.584093 2.536407 3.621033 3.662578 28 C 4.397375 4.719192 3.806082 4.763614 4.651698 29 C 4.696381 5.076713 4.348454 5.118538 5.091573 30 C 4.358243 4.386371 3.844265 4.417069 4.633863 31 C 3.668096 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221892 6.638351 7.639454 33 H 1.080373 2.860421 3.598921 4.874855 5.922954 34 H 4.404445 2.664631 1.930538 2.481073 3.076181 35 H 4.909197 2.737900 2.163811 1.091708 2.153264 36 H 8.162295 5.770428 5.884711 4.952553 5.661437 37 H 8.609429 6.547564 6.810297 6.305182 7.047560 38 H 10.073404 8.327029 8.544630 8.268863 8.869993 39 H 8.619458 7.278188 6.937795 7.076262 7.229381 40 H 6.861659 5.149955 4.633832 4.619381 4.804979 41 H 4.036871 3.830738 2.733548 3.865124 3.816586 42 H 5.526394 6.123676 5.431264 6.168390 6.054337 43 H 4.998198 5.062708 4.689753 5.088636 5.344590 44 H 2.719637 1.089644 2.184943 2.812691 4.224809 45 H 3.297446 1.089273 2.176718 2.737930 4.183662 46 H 6.080909 4.222874 2.784297 2.169418 1.091289 47 H 6.848288 4.710608 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766973 27 C 4.877199 7.243031 6.561263 10.529260 7.377175 28 C 6.126729 8.530426 7.909932 11.864800 8.754476 29 C 6.576020 8.989375 8.553695 12.909110 9.548788 30 C 5.870221 8.219309 7.962841 12.722172 9.092857 31 C 4.531564 6.861887 6.611890 11.478692 7.764399 32 H 6.787036 7.986834 7.085065 8.883223 7.166526 33 H 5.739708 7.646859 7.230627 11.274886 8.085938 34 H 2.439523 4.188740 3.174142 7.094003 3.779774 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742011 2.723896 4.581580 2.158338 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184581 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022189 2.686914 4.590047 2.148122 41 H 4.899598 7.145153 6.289959 9.773808 6.919516 42 H 7.639159 10.054634 9.629206 13.927020 10.618564 43 H 6.511066 8.775829 8.659599 13.610902 9.864588 44 H 3.387173 5.160342 5.010098 9.858300 6.122585 45 H 2.569928 3.956496 3.547404 8.105408 4.479187 46 H 2.769311 4.791211 4.198037 8.597404 5.102099 47 H 2.685091 4.464679 4.392273 9.448343 5.588341 48 H 3.436944 5.698707 5.407161 10.257750 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070348 9.025226 7.924650 6.718115 27 C 8.701716 9.608508 9.365057 8.151019 7.068818 28 C 10.081815 10.989895 10.723903 9.488891 8.429772 29 C 10.838661 11.845695 11.705920 10.526272 9.386618 30 C 10.316415 11.422375 11.444667 10.359963 9.132599 31 C 8.962953 10.091709 10.173522 9.140103 7.882075 32 H 7.934890 8.373540 8.096574 7.338507 6.842656 33 H 9.088295 10.046644 10.107718 9.217933 8.169344 34 H 5.104235 5.995062 5.838662 4.726275 3.538426 35 H 6.797006 8.065399 8.393763 7.543025 6.170855 36 H 2.929270 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055510 8.680453 7.413503 6.432203 42 H 11.915359 12.911646 12.743472 11.543386 10.425196 43 H 11.040865 12.198907 12.304752 11.266706 10.006848 44 H 7.076366 8.228555 8.539531 7.771703 6.543273 45 H 5.409802 6.502859 6.797659 6.086096 4.904928 46 H 6.455215 7.444987 7.325348 6.172368 4.940660 47 H 6.782781 7.941762 8.097607 7.136083 5.821959 48 H 7.837322 8.942433 8.944949 7.838054 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625071 5.611906 6.428162 7.187771 7.199001 33 H 3.166864 3.691553 4.096224 4.084681 3.606282 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762824 4.037548 4.989295 5.046453 4.094400 36 H 7.308994 8.318701 9.600880 10.029839 9.215968 37 H 8.331251 9.142022 10.507913 11.150859 10.504449 38 H 10.045616 10.629538 12.012683 12.838458 12.368652 39 H 8.148552 8.190941 9.476240 10.606171 10.581257 40 H 5.904602 6.138646 7.477519 8.484031 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921035 4.976223 4.040811 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319624 3.649008 4.727624 5.433280 5.217079 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194787 3.927237 4.236246 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465175 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434503 5.026267 4.983538 0.000000 35 H 2.828097 7.126637 4.779194 3.483164 0.000000 36 H 7.861201 8.797963 8.573838 5.229430 5.211596 37 H 9.129048 8.395973 9.261330 5.631982 6.806415 38 H 11.022547 9.126263 10.880920 7.017250 8.931434 39 H 9.437241 7.384966 9.495007 5.012497 8.081794 40 H 7.130522 6.481954 7.592231 2.756303 5.633056 41 H 3.363428 5.278316 4.255376 3.182952 4.521415 42 H 3.383810 7.965889 4.849019 6.933383 6.052604 43 H 2.132516 7.984678 4.102605 6.554029 4.562911 44 H 2.800505 5.158915 2.676946 3.644985 2.560715 45 H 4.099160 4.603023 3.783544 2.559565 3.028952 46 H 4.242051 7.415976 6.260341 2.653081 3.060131 47 H 4.428566 8.596701 6.840271 3.880969 2.513988 48 H 3.069156 7.887771 5.750815 3.754148 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814539 10.098904 7.350804 5.456071 42 H 11.091101 12.233110 13.909602 11.582261 9.502343 43 H 9.723650 11.145101 13.113321 11.540815 9.239055 44 H 6.055992 7.086908 9.032305 8.286643 6.107824 45 H 4.864953 5.513091 7.318618 6.655965 4.598952 46 H 5.798740 6.885348 8.468920 6.399664 4.061943 47 H 5.351623 6.963104 8.869829 7.555793 5.164740 48 H 6.691864 8.110826 9.929622 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975349 4.514473 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490860 6.386948 6.050406 4.763260 4.411894 47 H 4.893542 6.869835 5.982837 4.908572 4.829297 48 H 3.558078 5.131262 4.544435 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453460036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2281 255. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000036 0.000000788 0.000000271 2 9 0.000000451 0.000001102 0.000000665 3 9 -0.000000356 0.000000370 -0.000000134 4 8 -0.000000168 -0.000000092 -0.000000083 5 7 0.000000869 -0.000000173 0.000000372 6 7 0.000000658 -0.000000548 0.000000074 7 7 0.000001189 -0.000000452 0.000000297 8 7 -0.000000246 0.000000031 0.000000053 9 7 -0.000000488 -0.000002145 -0.000001179 10 6 0.000000995 -0.000000933 0.000000460 11 6 0.000000723 -0.000000174 0.000000607 12 6 0.000000485 0.000000194 0.000000424 13 6 0.000000139 0.000000476 0.000000168 14 6 -0.000000201 0.000000676 0.000000179 15 6 -0.000000645 0.000000861 -0.000000055 16 6 -0.000000227 0.000000421 0.000000046 17 6 -0.000000032 0.000000291 0.000000072 18 6 -0.000000094 -0.000000079 -0.000000211 19 6 -0.000000304 -0.000001861 -0.000000875 20 6 -0.000000254 -0.000000473 -0.000000340 21 6 -0.000000093 -0.000000702 -0.000000386 22 6 -0.000000183 -0.000001061 -0.000000467 23 6 -0.000000435 -0.000001321 -0.000000814 24 6 -0.000000495 -0.000001207 -0.000000893 25 6 -0.000000412 -0.000000747 -0.000000572 26 6 -0.000000044 0.000000559 0.000000153 27 6 -0.000000225 0.000000399 0.000000024 28 6 -0.000000216 0.000000545 0.000000205 29 6 -0.000000084 0.000000973 0.000000302 30 6 0.000000147 0.000001155 0.000000571 31 6 0.000000113 0.000000907 0.000000610 32 1 0.000001065 -0.000001150 0.000000144 33 1 0.000000990 0.000000183 0.000000650 34 1 -0.000000189 -0.000000123 -0.000000199 35 1 -0.000000030 0.000000987 0.000000358 36 1 -0.000000034 0.000000298 0.000000099 37 1 0.000000118 -0.000000486 -0.000000134 38 1 -0.000000005 -0.000001222 -0.000000507 39 1 -0.000000652 -0.000001421 -0.000000961 40 1 -0.000000564 -0.000000673 -0.000000554 41 1 -0.000000323 0.000000081 -0.000000183 42 1 -0.000000084 0.000001110 0.000000388 43 1 0.000000259 0.000001457 0.000000752 44 1 0.000000694 0.000000435 0.000000598 45 1 0.000000515 0.000000076 0.000000317 46 1 -0.000000809 0.000000551 -0.000000265 47 1 -0.000000799 0.000001080 -0.000000054 48 1 -0.000000683 0.000001035 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002145 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 0.000000175 RMS 0.000000040 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= -2.77D-11 DEPred=-2.88D-11 R= 9.65D-01 Trust test= 9.65D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00260 0.00313 0.00429 0.00522 Eigenvalues --- 0.00845 0.00996 0.01288 0.01557 0.01657 Eigenvalues --- 0.01837 0.01959 0.02082 0.02126 0.02126 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02242 0.02262 0.02265 0.02283 Eigenvalues --- 0.02290 0.02301 0.02321 0.02346 0.02477 Eigenvalues --- 0.02521 0.02677 0.02830 0.03398 0.04377 Eigenvalues --- 0.04778 0.04978 0.05181 0.05441 0.05537 Eigenvalues --- 0.05611 0.06002 0.06753 0.07123 0.07191 Eigenvalues --- 0.07474 0.08556 0.08605 0.09597 0.12746 Eigenvalues --- 0.14977 0.15727 0.15831 0.15972 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16028 0.16122 0.16236 0.17407 0.17449 Eigenvalues --- 0.18781 0.19417 0.21368 0.22026 0.22182 Eigenvalues --- 0.22629 0.23053 0.23327 0.23461 0.23695 Eigenvalues --- 0.24142 0.24502 0.24824 0.24950 0.25000 Eigenvalues --- 0.25079 0.25367 0.25801 0.26550 0.26982 Eigenvalues --- 0.28483 0.29272 0.29584 0.30341 0.31159 Eigenvalues --- 0.32991 0.33269 0.34064 0.34545 0.34667 Eigenvalues --- 0.34709 0.34965 0.35032 0.35208 0.35491 Eigenvalues --- 0.35538 0.35572 0.35603 0.35618 0.35703 Eigenvalues --- 0.35943 0.35997 0.36107 0.36321 0.37559 Eigenvalues --- 0.39580 0.40532 0.40923 0.42736 0.42794 Eigenvalues --- 0.43497 0.45381 0.46056 0.46115 0.46975 Eigenvalues --- 0.47132 0.47330 0.47526 0.47881 0.48278 Eigenvalues --- 0.48624 0.49469 0.50348 0.51767 0.52457 Eigenvalues --- 0.52746 0.53926 0.55316 0.55896 0.60099 Eigenvalues --- 0.66999 0.67930 1.31002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.62651008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12850916D-03 Skip linear search -- no minimum in search direction. 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 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 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0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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=-9.723513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926480 6.673996 2 9 0 -1.988336 10.819596 2.821617 3 9 0 2.368708 9.374742 -0.053912 4 8 0 1.084362 8.418132 4.471005 5 7 0 1.125677 11.198098 5.088923 6 7 0 2.144310 10.918975 5.933776 7 7 0 2.700495 12.625114 4.565943 8 7 0 -0.492535 7.381471 6.490034 9 7 0 3.769642 4.254552 11.989570 10 6 0 3.060405 11.797975 5.581568 11 6 0 1.478412 12.214594 4.284366 12 6 0 -0.101742 10.427993 5.116290 13 6 0 -0.055010 9.191341 4.180185 14 6 0 -1.351357 8.339591 4.374185 15 6 0 -1.369547 7.118384 3.444120 16 6 0 -1.478634 7.879730 5.803597 17 6 0 -2.193947 7.228482 8.034317 18 6 0 -0.874660 7.012511 7.765520 19 6 0 2.985515 4.722252 11.278210 20 6 0 0.120910 6.429462 8.682173 21 6 0 -0.114443 6.371116 10.060134 22 6 0 0.818302 5.809799 10.914035 23 6 0 2.013887 5.301502 10.396966 24 6 0 2.264285 5.361328 9.023433 25 6 0 1.322270 5.921824 8.177749 26 6 0 0.070370 9.649150 2.730452 27 6 0 1.179544 9.294260 1.966896 28 6 0 1.284304 9.733457 0.659019 29 6 0 0.321851 10.524087 0.058194 30 6 0 -0.789955 10.885355 0.808458 31 6 0 -0.892057 10.445687 2.114852 32 1 0 4.019508 11.849495 6.077737 33 1 0 0.822145 12.620272 3.528096 34 1 0 0.911356 7.972174 5.323316 35 1 0 -2.207661 8.975371 4.141049 36 1 0 -2.744219 7.002648 8.934920 37 1 0 -1.027464 6.781929 10.475334 38 1 0 0.629017 5.770693 11.980294 39 1 0 3.191434 4.966983 8.624139 40 1 0 1.510890 5.962791 7.112267 41 1 0 1.954269 8.676528 2.399720 42 1 0 0.442378 10.846405 -0.968795 43 1 0 -1.578171 11.502456 0.394355 44 1 0 -0.929921 11.080883 4.842103 45 1 0 -0.239471 10.104773 6.147345 46 1 0 -0.487743 6.499153 3.616995 47 1 0 -2.260817 6.514968 3.627512 48 1 0 -1.377726 7.428447 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918409 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647494 4.234262 4.799950 0.000000 5 N 5.482485 3.870532 5.596295 2.848111 0.000000 6 N 5.978540 5.174376 6.187683 3.085029 1.352516 7 N 7.666061 5.318618 5.658451 4.507726 2.188592 8 N 2.551342 5.245513 7.415058 2.763648 4.375884 9 N 9.341927 12.661180 13.161475 9.004163 10.140133 10 C 7.255789 5.836466 6.173260 4.069574 2.084640 11 C 6.630199 4.012978 5.260993 3.821418 1.343503 12 C 4.118004 2.996350 5.826101 2.421317 1.449264 13 C 4.045236 2.869612 4.882174 1.407336 2.499379 14 C 2.847169 2.994434 5.875242 2.438907 3.849365 15 C 3.697681 3.803864 5.594813 2.960660 5.057231 16 C 1.734486 4.218390 7.165718 2.938473 4.278406 17 C 1.718345 6.333294 9.531196 4.985957 5.954250 18 C 2.539999 6.338481 8.788805 4.082569 5.355805 19 C 8.187284 11.551224 12.265526 7.975711 9.148926 20 C 3.984752 7.620256 9.489281 4.755732 6.054823 21 C 4.699587 8.700378 10.838899 6.071719 7.039217 22 C 6.072200 9.922827 11.636513 6.956064 7.941043 23 C 6.758094 10.190832 11.222212 6.759765 7.983362 24 C 6.291533 9.291932 9.925553 5.609000 7.130545 25 C 4.977334 7.977244 8.987654 4.475277 6.117070 26 C 5.273787 2.369921 3.620821 2.360742 3.012523 27 C 6.427623 3.618378 2.346115 2.654660 3.657123 28 C 7.590385 4.070221 1.346432 4.037485 4.668446 29 C 7.836240 3.613972 2.350146 4.948673 5.138936 30 C 6.924437 2.343768 3.605938 4.797342 4.699982 31 C 5.611073 1.356890 4.059933 3.683567 3.671848 32 H 8.044459 6.910658 6.815179 4.792799 3.126713 33 H 6.809618 3.411795 5.075048 4.314604 2.133282 34 H 4.117642 4.772266 5.745055 0.977366 3.241521 35 H 2.847754 2.278195 6.220961 3.355115 4.117052 36 H 2.453566 7.246580 10.609805 6.048815 6.882556 37 H 4.423290 8.706630 11.363172 6.571829 7.290540 38 H 6.768763 10.780692 12.682185 7.975318 8.786033 39 H 7.115189 9.734082 9.767998 5.796439 7.455997 40 H 4.919348 7.364973 7.983194 3.631377 5.625899 41 H 6.569713 4.507202 2.584488 2.261355 3.778451 42 H 8.867834 4.502923 2.591051 5.991667 6.106270 43 H 7.360811 2.554630 4.506214 5.763784 5.426085 44 H 4.183478 2.295839 6.145148 3.359358 2.073678 45 H 3.538770 3.824914 6.766915 2.721655 2.044319 46 H 4.193427 4.642266 5.468445 2.623609 5.181677 47 H 3.433373 4.387885 6.569909 3.940017 5.961188 48 H 4.592873 3.471638 4.882134 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433767 0.000000 9 N 9.150349 11.239200 7.628150 0.000000 10 C 1.317543 1.358377 5.740575 9.923141 0.000000 11 C 2.200591 1.319583 5.666453 11.312921 2.087823 12 C 2.440101 3.603159 3.364697 10.017033 3.477428 13 C 3.301031 4.419549 2.966894 9.999317 4.297001 14 C 4.615759 5.900846 2.476366 10.045211 5.734268 15 C 5.743698 6.938862 3.180560 10.374850 6.789089 16 C 4.730717 6.443258 1.300711 8.885526 6.000401 17 C 6.070625 8.069003 2.302828 7.749366 7.382713 18 C 5.265921 7.383788 1.381671 6.857002 6.569250 19 C 8.226177 10.372608 6.488059 1.157424 9.084228 20 C 5.639465 7.872973 2.467409 5.383526 6.861145 21 C 6.543074 8.787633 3.729528 4.825835 7.719327 22 C 7.257062 9.502075 4.874446 3.505136 8.325892 23 C 7.175868 9.386562 5.086505 2.591364 8.153981 24 C 6.359860 8.533586 4.254309 3.505570 7.342389 25 C 5.539195 7.738135 2.876190 4.826946 6.655104 26 C 4.021811 4.375265 4.426476 11.336558 4.656889 27 C 4.393928 4.490314 5.187811 11.513525 4.782476 28 C 5.474314 5.062739 6.533738 12.828744 5.625678 29 C 6.164394 5.512900 7.204709 13.912299 6.295246 30 C 5.905922 5.415597 6.681764 13.775875 6.200058 31 C 4.901806 4.864584 5.356422 12.552754 5.428513 32 H 2.098323 2.151024 6.363313 9.627842 1.081073 33 H 3.229524 2.146008 6.160072 12.258448 3.146860 34 H 3.252149 5.042270 1.918612 8.150426 4.395664 35 H 5.092260 6.131162 3.316610 10.936798 6.147739 36 H 6.945661 8.963537 3.345303 7.701512 8.242195 37 H 6.913830 9.108314 4.065490 5.629634 8.112973 38 H 8.084634 10.307604 5.830561 3.487448 9.120497 39 H 6.615190 8.680838 4.894464 3.488268 7.479095 40 H 5.133598 7.230869 2.532497 5.639869 6.228435 41 H 4.189777 4.565163 4.939098 10.715160 4.592508 42 H 7.109664 6.236684 8.277316 14.914504 7.118062 43 H 6.699440 6.080254 7.437636 14.682650 6.964976 44 H 3.266322 3.954849 4.073405 10.943992 4.121132 45 H 2.528032 4.182864 2.756420 9.188561 3.751828 46 H 5.641808 6.970851 3.005472 9.657307 6.672811 47 H 6.642234 7.926484 3.474433 10.554616 7.748800 48 H 6.090231 6.952527 4.187040 11.338830 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391504 1.551704 0.000000 14 C 4.799095 2.544343 1.563211 0.000000 15 C 5.898156 3.918800 2.562606 1.535154 0.000000 16 C 5.462896 2.976889 2.526360 1.506947 2.481668 17 C 7.239453 4.809270 4.825163 3.916770 4.664940 18 C 6.687081 4.391052 4.274781 3.672810 4.350933 19 C 10.359557 8.947396 8.921856 8.919594 9.277984 20 C 7.392650 5.362214 5.284583 4.937096 5.489378 21 C 8.369165 6.395311 6.521579 6.142871 6.775347 22 C 9.241734 7.469139 7.585660 7.340089 7.892953 23 C 9.243455 7.657828 7.619682 7.538484 7.942969 24 C 8.369206 6.821653 6.595846 6.599880 6.886270 25 C 7.401471 5.630799 5.344825 5.240322 5.575381 26 C 3.313417 2.515639 1.525462 2.537343 2.997909 27 C 3.740098 3.584093 2.536407 3.621034 3.662580 28 C 4.397369 4.719191 3.806082 4.763615 4.651701 29 C 4.696379 5.076712 4.348453 5.118538 5.091575 30 C 4.358245 4.386369 3.844264 4.417068 4.633865 31 C 3.668098 3.103794 2.557270 3.122688 3.614678 32 H 3.131557 4.464275 5.221894 6.638351 7.639454 33 H 1.080373 2.860422 3.598914 4.874854 5.922950 34 H 4.404441 2.664634 1.930539 2.481071 3.076175 35 H 4.909199 2.737901 2.163812 1.091708 2.153264 36 H 8.162270 5.770408 5.884703 4.952554 5.661449 37 H 8.609376 6.547526 6.810274 6.305175 7.047566 38 H 10.073363 8.327004 8.544614 8.268858 8.869994 39 H 8.619509 7.278230 6.937818 7.076265 7.229361 40 H 6.861714 5.150004 4.633863 4.619386 4.804958 41 H 4.036861 3.830739 2.733548 3.865126 3.816587 42 H 5.526392 6.123675 5.431264 6.168390 6.054340 43 H 4.998202 5.062705 4.689753 5.088635 5.344593 44 H 2.719640 1.089644 2.184943 2.812693 4.224811 45 H 3.297447 1.089273 2.176718 2.737929 4.183661 46 H 6.080906 4.222874 2.784298 2.169418 1.091289 47 H 6.848287 4.710608 3.511981 2.171149 1.091836 48 H 5.884171 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716478 1.399133 22 C 5.973031 4.402168 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753892 2.487173 3.717287 1.398358 26 C 3.869687 6.254418 5.761671 10.287690 6.766973 27 C 4.877200 7.243029 6.561262 10.529262 7.377175 28 C 6.126729 8.530425 7.909932 11.864802 8.754476 29 C 6.576019 8.989371 8.553694 12.909112 9.548788 30 C 5.870219 8.219303 7.962839 12.722174 9.092856 31 C 4.531561 6.861879 6.611887 11.478694 7.764397 32 H 6.787028 7.986801 7.085047 8.883223 7.166512 33 H 5.739706 7.646845 7.230621 11.274891 8.085936 34 H 2.439522 4.188736 3.174140 7.094004 3.779773 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742016 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022184 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289960 9.773810 6.919517 42 H 7.639158 10.054631 9.629205 13.927022 10.618564 43 H 6.511064 8.775822 8.659596 13.610904 9.864586 44 H 3.387173 5.160328 5.010096 9.858311 6.122589 45 H 2.569923 3.956475 3.547399 8.105421 4.479189 46 H 2.769311 4.791219 4.198035 8.597390 5.102092 47 H 2.685094 4.464695 4.392276 9.448334 5.588339 48 H 3.436944 5.698715 5.407160 10.257739 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031431 9.070338 9.025227 7.924663 6.718128 27 C 8.701705 9.608499 9.365058 8.151033 7.068832 28 C 10.081804 10.989886 10.723904 9.488904 8.429785 29 C 10.838650 11.845685 11.705921 10.526284 9.386631 30 C 10.316403 11.422365 11.444668 10.359974 9.132610 31 C 8.962941 10.091700 10.173522 9.140115 7.882087 32 H 7.934839 8.373494 8.096570 7.338545 6.842691 33 H 9.088270 10.046623 10.107720 9.217959 8.169369 34 H 5.104223 5.995053 5.838663 4.726288 3.538442 35 H 6.797004 8.065397 8.393764 7.543029 6.170859 36 H 2.929275 4.246332 5.260327 5.271325 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055501 8.680455 7.413517 6.432218 42 H 11.915348 12.911636 12.743473 11.543398 10.425208 43 H 11.040852 12.198897 12.304752 11.266717 10.006859 44 H 7.076351 8.228545 8.539540 7.771730 6.543300 45 H 5.409782 6.502846 6.797669 6.086127 4.904960 46 H 6.455213 7.444982 7.325335 6.172348 4.940641 47 H 6.782789 7.941766 8.097598 7.136063 5.821940 48 H 7.837321 8.942430 8.944939 7.838040 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625080 5.611919 6.428177 7.187787 7.199014 33 H 3.166854 3.691535 4.096205 4.084667 3.606277 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308988 8.318699 9.600877 10.029835 9.215961 37 H 8.331229 9.142002 10.507893 11.150839 10.504427 38 H 10.045600 10.629522 12.012667 12.838442 12.368636 39 H 8.148574 8.190965 9.476262 10.606193 10.581278 40 H 5.904629 6.138674 7.477545 8.484055 8.322472 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988568 4.921030 4.976218 4.040806 45 H 3.461033 4.488506 5.708019 6.129329 5.423657 46 H 3.319628 3.649013 4.727631 5.433287 5.217085 47 H 4.007774 4.724214 5.633694 5.956782 5.404700 48 H 2.671908 3.194786 3.927238 4.236248 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465184 0.000000 33 H 3.108788 4.161478 0.000000 34 H 4.434502 5.026269 4.983532 0.000000 35 H 2.828094 7.126639 4.779198 3.483163 0.000000 36 H 7.861193 8.797921 8.573820 5.229425 5.211596 37 H 9.129025 8.395892 9.261285 5.631961 6.806410 38 H 11.022531 9.126195 10.880886 7.017235 8.931431 39 H 9.437262 7.385041 9.495052 5.012520 8.081800 40 H 7.130545 6.482028 7.592279 2.756340 5.633063 41 H 3.363428 5.278328 4.255356 3.182954 4.521415 42 H 3.383810 7.965906 4.849006 6.933383 6.052601 43 H 2.132516 7.984691 4.102604 6.554029 4.562908 44 H 2.800501 5.158915 2.676951 3.644988 2.560718 45 H 4.099157 4.603021 3.783547 2.559571 3.028951 46 H 4.242055 7.415977 6.260336 2.653074 3.060131 47 H 4.428566 8.596701 6.840268 3.880964 2.513987 48 H 3.069158 7.887774 5.750810 3.754141 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744398 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814520 10.098889 7.350829 5.456102 42 H 11.091097 12.233089 13.909586 11.582283 9.502367 43 H 9.723641 11.145079 13.113305 11.540835 9.239076 44 H 6.055974 7.086875 9.032285 8.286684 6.107869 45 H 4.864927 5.513049 7.318594 6.656012 4.599006 46 H 5.798751 6.885352 8.468918 6.399639 4.061914 47 H 5.351643 6.963123 8.869839 7.555764 5.164707 48 H 6.691875 8.110829 9.929621 8.105679 5.719919 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975343 4.514468 0.000000 45 H 4.571331 7.187098 6.069805 1.770076 0.000000 46 H 3.490865 6.386955 6.050411 4.763261 4.411893 47 H 4.893543 6.869837 5.982838 4.908574 4.829296 48 H 3.558075 5.131265 4.544440 4.417571 4.745172 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456231353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000087 0.000000695 0.000000346 2 9 0.000000181 0.000001214 0.000000727 3 9 -0.000000496 0.000000392 -0.000000016 4 8 -0.000000144 0.000000047 -0.000000196 5 7 0.000000716 -0.000000239 0.000000425 6 7 0.000000788 -0.000000737 0.000000235 7 7 0.000000896 -0.000000575 0.000000626 8 7 -0.000000184 0.000000099 -0.000000283 9 7 -0.000000429 -0.000002175 -0.000001119 10 6 0.000001006 -0.000000671 0.000000020 11 6 0.000001119 -0.000000042 0.000000439 12 6 0.000000602 0.000000388 0.000000381 13 6 -0.000000003 -0.000000027 0.000000281 14 6 -0.000000204 0.000000707 0.000000086 15 6 -0.000000681 0.000000824 -0.000000048 16 6 0.000000029 0.000000545 0.000000219 17 6 -0.000000131 0.000000272 0.000000103 18 6 -0.000000237 -0.000000000 -0.000000106 19 6 -0.000000583 -0.000001690 -0.000001153 20 6 -0.000000215 -0.000000543 -0.000000369 21 6 -0.000000083 -0.000000662 -0.000000218 22 6 -0.000000157 -0.000001143 -0.000000569 23 6 -0.000000201 -0.000001438 -0.000000728 24 6 -0.000000464 -0.000001177 -0.000000665 25 6 -0.000000445 -0.000000778 -0.000000604 26 6 0.000000023 0.000000601 0.000000322 27 6 -0.000000142 0.000000331 0.000000034 28 6 -0.000000175 0.000000626 -0.000000119 29 6 -0.000000079 0.000000930 0.000000479 30 6 0.000000140 0.000001146 0.000000534 31 6 0.000000291 0.000001000 0.000000194 32 1 0.000001035 -0.000001238 0.000000161 33 1 0.000000945 0.000000202 0.000000700 34 1 -0.000000179 -0.000000162 -0.000000132 35 1 -0.000000013 0.000000933 0.000000423 36 1 -0.000000053 0.000000265 0.000000079 37 1 0.000000064 -0.000000524 -0.000000156 38 1 -0.000000060 -0.000001265 -0.000000533 39 1 -0.000000662 -0.000001340 -0.000000971 40 1 -0.000000522 -0.000000590 -0.000000615 41 1 -0.000000305 0.000000029 -0.000000125 42 1 -0.000000079 0.000001090 0.000000417 43 1 0.000000291 0.000001440 0.000000772 44 1 0.000000635 0.000000494 0.000000621 45 1 0.000000516 0.000000026 0.000000389 46 1 -0.000000788 0.000000578 -0.000000247 47 1 -0.000000789 0.000001096 -0.000000040 48 1 -0.000000685 0.000001046 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002175 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 0.000000321 RMS 0.000000072 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= -1.09D-11 DEPred=-9.72D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00290 0.00309 0.00428 0.00626 Eigenvalues --- 0.00850 0.01007 0.01273 0.01580 0.01656 Eigenvalues --- 0.01838 0.01959 0.02092 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02220 0.02227 0.02234 Eigenvalues --- 0.02238 0.02240 0.02263 0.02265 0.02286 Eigenvalues --- 0.02293 0.02302 0.02323 0.02348 0.02475 Eigenvalues --- 0.02521 0.02658 0.02831 0.03384 0.04365 Eigenvalues --- 0.04777 0.05003 0.05180 0.05433 0.05542 Eigenvalues --- 0.05611 0.06003 0.06752 0.07116 0.07269 Eigenvalues --- 0.07632 0.08500 0.08568 0.09613 0.12772 Eigenvalues --- 0.15038 0.15679 0.15826 0.15971 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16024 0.16128 0.16234 0.17411 0.17464 Eigenvalues --- 0.18751 0.19384 0.21436 0.22026 0.22091 Eigenvalues --- 0.22651 0.23057 0.23286 0.23437 0.23701 Eigenvalues --- 0.24137 0.24511 0.24833 0.24935 0.25002 Eigenvalues --- 0.25056 0.25419 0.25806 0.26572 0.26641 Eigenvalues --- 0.28516 0.29254 0.29589 0.30377 0.31229 Eigenvalues --- 0.33025 0.33190 0.34064 0.34554 0.34673 Eigenvalues --- 0.34712 0.34918 0.34972 0.35184 0.35490 Eigenvalues --- 0.35534 0.35572 0.35595 0.35612 0.35704 Eigenvalues --- 0.35940 0.35991 0.36106 0.36321 0.37579 Eigenvalues --- 0.39538 0.40377 0.40922 0.42710 0.42788 Eigenvalues --- 0.43501 0.45384 0.46005 0.46113 0.46987 Eigenvalues --- 0.47109 0.47267 0.47457 0.47963 0.48281 Eigenvalues --- 0.48618 0.49485 0.50207 0.51771 0.52368 Eigenvalues --- 0.52753 0.53918 0.55203 0.55887 0.60119 Eigenvalues --- 0.66823 0.68019 1.31003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.05694069D-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= 2.22238344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 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 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83467 -0.00000 0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93358 0.00000 0.00000 -0.00001 -0.00001 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 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0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000215 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.560501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926447 6.673985 2 9 0 -1.988321 10.819617 2.821631 3 9 0 2.368692 9.374721 -0.053923 4 8 0 1.084358 8.418112 4.470996 5 7 0 1.125698 11.198086 5.088915 6 7 0 2.144355 10.918943 5.933733 7 7 0 2.700500 12.625119 4.565930 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769645 4.254591 11.989591 10 6 0 3.060439 11.797953 5.581523 11 6 0 1.478410 12.214604 4.284374 12 6 0 -0.101721 10.427984 5.116296 13 6 0 -0.055007 9.191335 4.180186 14 6 0 -1.351361 8.339598 4.374189 15 6 0 -1.369571 7.118396 3.444118 16 6 0 -1.478637 7.879729 5.803599 17 6 0 -2.193959 7.228448 8.034306 18 6 0 -0.874666 7.012501 7.765519 19 6 0 2.985516 4.722282 11.278227 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114476 6.371067 10.060131 22 6 0 0.818272 5.809760 10.914036 23 6 0 2.013887 5.301522 10.396979 24 6 0 2.264312 5.361395 9.023453 25 6 0 1.322294 5.921881 8.177764 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179537 9.294248 1.966892 28 6 0 1.284296 9.733447 0.659015 29 6 0 0.321849 10.524089 0.058196 30 6 0 -0.789949 10.885368 0.808467 31 6 0 -0.892050 10.445698 2.114860 32 1 0 4.019556 11.849461 6.077667 33 1 0 0.822121 12.620301 3.528134 34 1 0 0.911355 7.972162 5.323312 35 1 0 -2.207660 8.975389 4.141062 36 1 0 -2.744236 7.002599 8.934903 37 1 0 -1.027521 6.781834 10.475323 38 1 0 0.628964 5.770615 11.980290 39 1 0 3.191484 4.967097 8.624167 40 1 0 1.510937 5.962884 7.112288 41 1 0 1.954257 8.676505 2.399710 42 1 0 0.442375 10.846408 -0.968792 43 1 0 -1.578160 11.502478 0.394369 44 1 0 -0.929901 11.080878 4.842121 45 1 0 -0.239440 10.104761 6.147351 46 1 0 -0.487771 6.499156 3.616983 47 1 0 -2.260846 6.514988 3.627514 48 1 0 -1.377755 7.428465 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647502 4.234263 4.799948 0.000000 5 N 5.482522 3.870521 5.596291 2.848120 0.000000 6 N 5.978593 5.174365 6.187647 3.085020 1.352515 7 N 7.666097 5.318595 5.658464 4.507752 2.188592 8 N 2.551342 5.245511 7.415059 2.763647 4.375879 9 N 9.341927 12.661170 13.161482 9.004163 10.140113 10 C 7.255838 5.836447 6.173234 4.069581 2.084640 11 C 6.630227 4.012958 5.261023 3.821447 1.343503 12 C 4.118035 2.996351 5.826102 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994436 5.875240 2.438906 3.849365 15 C 3.697659 3.803863 5.594810 2.960660 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278414 17 C 1.718345 6.333306 9.531198 4.985965 5.954283 18 C 2.539999 6.338485 8.788807 4.082573 5.355818 19 C 8.187285 11.551215 12.265533 7.975711 9.148909 20 C 3.984752 7.620255 9.489285 4.755735 6.054826 21 C 4.699585 8.700389 10.838918 6.071740 7.039256 22 C 6.072198 9.922834 11.636532 6.956082 7.941070 23 C 6.758094 10.190826 11.222218 6.759766 7.983350 24 C 6.291535 9.291914 9.925544 5.608982 7.130497 25 C 4.977337 7.977227 8.987643 4.475256 6.117024 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657120 28 C 7.590388 4.070221 1.346432 4.037484 4.668441 29 C 7.836245 3.613972 2.350146 4.948672 5.138928 30 C 6.924446 2.343768 3.605938 4.797342 4.699972 31 C 5.611084 1.356890 4.059932 3.683567 3.671839 32 H 8.044514 6.910639 6.815136 4.792800 3.126712 33 H 6.809632 3.411773 5.075116 4.314643 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278198 6.220962 3.355115 4.117048 36 H 2.453565 7.246594 10.609806 6.048825 6.882596 37 H 4.423286 8.706654 11.363202 6.571863 7.290612 38 H 6.768760 10.780706 12.682212 7.975345 8.786081 39 H 7.115192 9.734053 9.767977 5.796405 7.455917 40 H 4.919353 7.364944 7.983167 3.631327 5.625814 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867838 4.502923 2.591051 5.991665 6.106262 43 H 7.360821 2.554630 4.506214 5.763783 5.426073 44 H 4.183502 2.295842 6.145155 3.359359 2.073676 45 H 3.538813 3.824921 6.766913 2.721652 2.044321 46 H 4.193406 4.642264 5.468437 2.623608 5.181680 47 H 3.433337 4.387887 6.569906 3.940016 5.961189 48 H 4.592852 3.471635 4.882134 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433773 0.000000 9 N 9.150332 11.239197 7.628150 0.000000 10 C 1.317543 1.358377 5.740582 9.923136 0.000000 11 C 2.200591 1.319582 5.666453 11.312910 2.087823 12 C 2.440103 3.603158 3.364684 10.017008 3.477428 13 C 3.301023 4.419557 2.966890 9.999310 4.297000 14 C 4.615759 5.900850 2.476368 10.045214 5.734270 15 C 5.743693 6.938871 3.180573 10.374875 6.789090 16 C 4.730732 6.443270 1.300710 8.885526 6.000417 17 C 6.070678 8.069041 2.302828 7.749366 7.382766 18 C 5.265949 7.383811 1.381671 6.857002 6.569280 19 C 8.226165 10.372608 6.488060 1.157424 9.084227 20 C 5.639480 7.872990 2.467409 5.383526 6.861167 21 C 6.543138 8.787690 3.729532 4.825835 7.719398 22 C 7.257112 9.502123 4.874449 3.505135 8.325952 23 C 7.175863 9.386567 5.086506 2.591364 8.153988 24 C 6.359803 8.533548 4.254307 3.505570 7.342342 25 C 5.539142 7.738100 2.876186 4.826946 6.655062 26 C 4.021788 4.375265 4.426474 11.336555 4.656872 27 C 4.393898 4.490326 5.187812 11.513527 4.782456 28 C 5.474281 5.062744 6.533739 12.828748 5.625651 29 C 6.164363 5.512891 7.204710 13.912300 6.295215 30 C 5.905897 5.415579 6.681763 13.775871 6.200029 31 C 4.901786 4.864569 5.356421 12.552749 5.428490 32 H 2.098323 2.151024 6.363323 9.627842 1.081073 33 H 3.229524 2.146008 6.160070 12.258436 3.146860 34 H 3.252141 5.042288 1.918612 8.150425 4.395670 35 H 5.092259 6.131156 3.316609 10.936796 6.147736 36 H 6.945725 8.963582 3.345303 7.701514 8.242259 37 H 6.913936 9.108405 4.065497 5.629633 8.113085 38 H 8.084710 10.307677 5.830565 3.487448 9.120586 39 H 6.615088 8.680763 4.894461 3.488268 7.479001 40 H 5.133491 7.230793 2.532491 5.639868 6.228341 41 H 4.189748 4.565187 4.939099 10.715165 4.592495 42 H 7.109631 6.236673 8.277317 14.914505 7.118028 43 H 6.699417 6.080228 7.437635 14.682645 6.964946 44 H 3.266326 3.954842 4.073386 10.943960 4.121131 45 H 2.528043 4.182863 2.756402 9.188526 3.751835 46 H 5.641802 6.970867 3.005491 9.657341 6.672815 47 H 6.642233 7.926492 3.474447 10.554645 7.748802 48 H 6.090221 6.952533 4.187052 11.338857 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239478 4.809291 4.825173 3.916770 4.664929 18 C 6.687093 4.391054 4.274784 3.672812 4.350938 19 C 10.359548 8.947372 8.921850 8.919598 9.278007 20 C 7.392656 5.362206 5.284582 4.937099 5.489390 21 C 8.369204 6.395329 6.521595 6.142876 6.775352 22 C 9.241765 7.469148 7.585671 7.340094 7.892963 23 C 9.243450 7.657808 7.619677 7.538487 7.942990 24 C 8.369168 6.821606 6.595825 6.599881 6.886301 25 C 7.401434 5.630752 5.344803 5.240321 5.575410 26 C 3.313428 2.515639 1.525462 2.537343 2.997908 27 C 3.740124 3.584093 2.536407 3.621033 3.662578 28 C 4.397391 4.719192 3.806082 4.763614 4.651698 29 C 4.696387 5.076713 4.348454 5.118538 5.091572 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639453 33 H 1.080373 2.860419 3.598935 4.874859 5.922966 34 H 4.404459 2.664628 1.930538 2.481074 3.076185 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162301 5.770434 5.884714 4.952553 5.661434 37 H 8.609444 6.547571 6.810304 6.305184 7.047562 38 H 10.073414 8.327028 8.544633 8.268865 8.870000 39 H 8.619442 7.278162 6.937784 7.076264 7.229399 40 H 6.861644 5.149929 4.633821 4.619383 4.804998 41 H 4.036897 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168390 6.054337 43 H 4.998189 5.062707 4.689754 5.088636 5.344591 44 H 2.719629 1.089644 2.184942 2.812687 4.224806 45 H 3.297443 1.089273 2.176718 2.737932 4.183663 46 H 6.080923 4.222873 2.784296 2.169417 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254425 5.761674 10.287687 6.766974 27 C 4.877200 7.243033 6.561265 10.529264 7.377178 28 C 6.126729 8.530428 7.909935 11.864805 8.754480 29 C 6.576020 8.989376 8.553697 12.909113 9.548790 30 C 5.870221 8.219310 7.962842 12.722171 9.092857 31 C 4.531564 6.861888 6.611890 11.478689 7.764398 32 H 6.787047 7.986862 7.085085 8.883228 7.166543 33 H 5.739708 7.646856 7.230625 11.274881 8.085935 34 H 2.439525 4.188744 3.174145 7.094003 3.779776 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784773 4.022192 2.686914 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773814 6.919521 42 H 7.639159 10.054635 9.629208 13.927023 10.618566 43 H 6.511066 8.775830 8.659599 13.610899 9.864587 44 H 3.387168 5.160340 5.010090 9.858281 6.122573 45 H 2.569930 3.956504 3.547400 8.105388 4.479175 46 H 2.769311 4.791210 4.198043 8.597422 5.102110 47 H 2.685091 4.464675 4.392277 9.448361 5.588350 48 H 3.436944 5.698705 5.407165 10.257764 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070351 9.025226 7.924647 6.718111 27 C 8.701722 9.608515 9.365061 8.151020 7.068817 28 C 10.081822 10.989902 10.723908 9.488893 8.429773 29 C 10.838665 11.845699 11.705923 10.526272 9.386618 30 C 10.316416 11.422376 11.444666 10.359960 9.132596 31 C 8.962955 10.091710 10.173519 9.140098 7.882071 32 H 7.934924 8.373569 8.096583 7.338496 6.842648 33 H 9.088296 10.046643 10.107713 9.217926 8.169337 34 H 5.104242 5.995068 5.838663 4.726271 3.538420 35 H 6.797005 8.065398 8.393762 7.543024 6.170854 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055520 8.680459 7.413505 6.432204 42 H 11.915364 12.911651 12.743475 11.543387 10.425196 43 H 11.040865 12.198906 12.304749 11.266702 10.006844 44 H 7.076359 8.228544 8.539513 7.771680 6.543252 45 H 5.409799 6.502851 6.797641 6.086070 4.904903 46 H 6.455223 7.444998 7.325364 6.172388 4.940679 47 H 6.782785 7.941770 8.097622 7.136104 5.821979 48 H 7.837327 8.942441 8.944961 7.838070 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611888 6.428137 7.187745 7.198978 33 H 3.166886 3.691592 4.096263 4.084708 3.606293 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762824 4.037548 4.989294 5.046452 4.094400 36 H 7.308996 8.318704 9.600881 10.029840 9.215969 37 H 8.331258 9.142031 10.507922 11.150866 10.504453 38 H 10.045621 10.629546 12.012691 12.838464 12.368655 39 H 8.148545 8.190939 9.476239 10.606169 10.581252 40 H 5.904594 6.138641 7.477516 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649008 4.727625 5.433280 5.217080 47 H 4.007774 4.724213 5.633692 5.956780 5.404700 48 H 2.671909 3.194786 3.927237 4.236245 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434503 5.026272 4.983555 0.000000 35 H 2.828097 7.126636 4.779188 3.483164 0.000000 36 H 7.861202 8.797997 8.573834 5.229435 5.211595 37 H 9.129052 8.396022 9.261334 5.631992 6.806414 38 H 11.022549 9.126304 10.880921 7.017258 8.931433 39 H 9.437234 7.384937 9.494997 5.012489 8.081793 40 H 7.130515 6.481928 7.592221 2.756289 5.633057 41 H 3.363428 5.278302 4.255420 3.182954 4.521415 42 H 3.383810 7.965860 4.849046 6.933384 6.052603 43 H 2.132515 7.984654 4.102604 6.554029 4.562911 44 H 2.800507 5.158916 2.676932 3.644981 2.560710 45 H 4.099161 4.603029 3.783537 2.559560 3.028955 46 H 4.242052 7.415977 6.260361 2.653085 3.060131 47 H 4.428566 8.596702 6.840278 3.880972 2.513987 48 H 3.069156 7.887765 5.750830 3.754151 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814551 10.098916 7.350803 5.456067 42 H 11.091102 12.233116 13.909609 11.582261 9.502341 43 H 9.723650 11.145103 13.113322 11.540809 9.239050 44 H 6.055992 7.086909 9.032298 8.286616 6.107799 45 H 4.864962 5.513098 7.318614 6.655933 4.598920 46 H 5.798737 6.885352 8.468930 6.399688 4.061967 47 H 5.351617 6.963102 8.869834 7.555819 5.164766 48 H 6.691861 8.110827 9.929629 8.105716 5.719955 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490860 6.386948 6.050406 4.763257 4.411894 47 H 4.893542 6.869835 5.982837 4.908567 4.829299 48 H 3.558077 5.131261 4.544436 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451296939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000000 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000020 0.000000778 0.000000236 2 9 0.000000392 0.000001107 0.000000664 3 9 -0.000000441 0.000000391 -0.000000083 4 8 -0.000000167 -0.000000069 -0.000000062 5 7 0.000000641 -0.000000199 0.000000301 6 7 0.000000792 -0.000000532 0.000000242 7 7 0.000001090 -0.000000601 0.000000404 8 7 -0.000000170 -0.000000052 0.000000046 9 7 -0.000000464 -0.000002161 -0.000001154 10 6 0.000001018 -0.000000835 0.000000318 11 6 0.000001010 0.000000012 0.000000549 12 6 0.000000404 0.000000083 0.000000412 13 6 0.000000157 0.000000522 0.000000207 14 6 -0.000000223 0.000000581 0.000000209 15 6 -0.000000628 0.000000848 -0.000000062 16 6 -0.000000383 0.000000578 0.000000074 17 6 -0.000000065 0.000000312 0.000000064 18 6 -0.000000100 -0.000000040 -0.000000270 19 6 -0.000000407 -0.000001797 -0.000000983 20 6 -0.000000239 -0.000000496 -0.000000305 21 6 -0.000000093 -0.000000706 -0.000000334 22 6 -0.000000119 -0.000001099 -0.000000521 23 6 -0.000000407 -0.000001337 -0.000000767 24 6 -0.000000529 -0.000001181 -0.000000843 25 6 -0.000000340 -0.000000794 -0.000000575 26 6 -0.000000032 0.000000527 0.000000196 27 6 -0.000000203 0.000000371 0.000000024 28 6 -0.000000130 0.000000528 0.000000127 29 6 -0.000000100 0.000000973 0.000000331 30 6 0.000000153 0.000001149 0.000000558 31 6 0.000000120 0.000000953 0.000000560 32 1 0.000001035 -0.000001165 0.000000135 33 1 0.000000957 0.000000189 0.000000654 34 1 -0.000000167 -0.000000104 -0.000000205 35 1 -0.000000048 0.000000979 0.000000368 36 1 -0.000000014 0.000000271 0.000000094 37 1 0.000000098 -0.000000477 -0.000000140 38 1 -0.000000020 -0.000001225 -0.000000519 39 1 -0.000000655 -0.000001413 -0.000000969 40 1 -0.000000570 -0.000000654 -0.000000572 41 1 -0.000000322 0.000000081 -0.000000160 42 1 -0.000000084 0.000001108 0.000000393 43 1 0.000000256 0.000001457 0.000000751 44 1 0.000000704 0.000000459 0.000000623 45 1 0.000000572 0.000000035 0.000000311 46 1 -0.000000823 0.000000551 -0.000000279 47 1 -0.000000802 0.000001069 -0.000000057 48 1 -0.000000678 0.000001024 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002161 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 0.000000149 RMS 0.000000033 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= 5.59D-11 DEPred=-3.56D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00281 0.00314 0.00433 0.00553 Eigenvalues --- 0.00848 0.01003 0.01272 0.01564 0.01656 Eigenvalues --- 0.01837 0.01958 0.02084 0.02126 0.02126 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02263 0.02265 0.02285 Eigenvalues --- 0.02291 0.02301 0.02319 0.02349 0.02474 Eigenvalues --- 0.02519 0.02654 0.02828 0.03390 0.04372 Eigenvalues --- 0.04777 0.04975 0.05178 0.05435 0.05539 Eigenvalues --- 0.05611 0.06002 0.06754 0.07103 0.07215 Eigenvalues --- 0.07570 0.08529 0.08566 0.09601 0.12769 Eigenvalues --- 0.15032 0.15680 0.15835 0.15973 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16025 0.16122 0.16242 0.17412 0.17479 Eigenvalues --- 0.18786 0.19430 0.21366 0.22026 0.22139 Eigenvalues --- 0.22663 0.23057 0.23256 0.23440 0.23692 Eigenvalues --- 0.24138 0.24527 0.24858 0.24958 0.25002 Eigenvalues --- 0.25122 0.25383 0.25800 0.26536 0.26951 Eigenvalues --- 0.28519 0.29264 0.29573 0.30350 0.31191 Eigenvalues --- 0.32998 0.33169 0.34059 0.34541 0.34668 Eigenvalues --- 0.34710 0.34963 0.34982 0.35158 0.35489 Eigenvalues --- 0.35535 0.35570 0.35597 0.35614 0.35709 Eigenvalues --- 0.35937 0.35987 0.36103 0.36318 0.37553 Eigenvalues --- 0.39490 0.40478 0.40953 0.42692 0.42785 Eigenvalues --- 0.43499 0.45444 0.45995 0.46114 0.46992 Eigenvalues --- 0.47185 0.47258 0.47506 0.47917 0.48308 Eigenvalues --- 0.48636 0.49402 0.50255 0.51826 0.52399 Eigenvalues --- 0.52765 0.53898 0.55134 0.55884 0.60113 Eigenvalues --- 0.66830 0.67889 1.31030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.64238168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31242149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.029261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926467 6.673991 2 9 0 -1.988326 10.819608 2.821626 3 9 0 2.368699 9.374730 -0.053919 4 8 0 1.084361 8.418121 4.471000 5 7 0 1.125688 11.198093 5.088917 6 7 0 2.144339 10.918960 5.933745 7 7 0 2.700491 12.625125 4.565932 8 7 0 -0.492536 7.381474 6.490037 9 7 0 3.769640 4.254568 11.989582 10 6 0 3.060423 11.797969 5.581535 11 6 0 1.478404 12.214606 4.284372 12 6 0 -0.101729 10.427987 5.116294 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351357 8.339593 4.374187 15 6 0 -1.369557 7.118389 3.444119 16 6 0 -1.478635 7.879729 5.803598 17 6 0 -2.193953 7.228467 8.034312 18 6 0 -0.874663 7.012506 7.765520 19 6 0 2.985512 4.722264 11.278220 20 6 0 0.120907 6.429460 8.682175 21 6 0 -0.114462 6.371089 10.060133 22 6 0 0.818284 5.809777 10.914036 23 6 0 2.013884 5.301510 10.396974 24 6 0 2.264297 5.361360 9.023444 25 6 0 1.322281 5.921852 8.177758 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179541 9.294253 1.966894 28 6 0 1.284300 9.733451 0.659017 29 6 0 0.321850 10.524088 0.058196 30 6 0 -0.789951 10.885362 0.808464 31 6 0 -0.892052 10.445693 2.114858 32 1 0 4.019537 11.849482 6.077686 33 1 0 0.822120 12.620296 3.528123 34 1 0 0.911357 7.972166 5.323314 35 1 0 -2.207659 8.975379 4.141055 36 1 0 -2.744227 7.002627 8.934912 37 1 0 -1.027495 6.781879 10.475329 38 1 0 0.628987 5.770651 11.980292 39 1 0 3.191458 4.967039 8.624155 40 1 0 1.510914 5.962837 7.112279 41 1 0 1.954264 8.676515 2.399715 42 1 0 0.442376 10.846406 -0.968793 43 1 0 -1.578165 11.502468 0.394364 44 1 0 -0.929911 11.080877 4.842117 45 1 0 -0.239449 10.104764 6.147350 46 1 0 -0.487755 6.499153 3.616991 47 1 0 -2.260830 6.514977 3.627513 48 1 0 -1.377737 7.428454 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482503 3.870523 5.596293 2.848118 0.000000 6 N 5.978570 5.174367 6.187657 3.085023 1.352516 7 N 7.666078 5.318600 5.658460 4.507746 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375885 9 N 9.341927 12.661174 13.161482 9.004164 10.140128 10 C 7.255816 5.836451 6.173241 4.069580 2.084640 11 C 6.630209 4.012962 5.261016 3.821440 1.343503 12 C 4.118017 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697671 3.803865 5.594811 2.960659 5.057232 16 C 1.734487 4.218391 7.165718 2.938474 4.278411 17 C 1.718345 6.333298 9.531197 4.985962 5.954267 18 C 2.539999 6.338482 8.788807 4.082572 5.355814 19 C 8.187284 11.551219 12.265532 7.975712 9.148923 20 C 3.984752 7.620255 9.489284 4.755735 6.054828 21 C 4.699586 8.700383 10.838910 6.071731 7.039241 22 C 6.072199 9.922830 11.636525 6.956074 7.941062 23 C 6.758094 10.190828 11.222218 6.759767 7.983361 24 C 6.291534 9.291922 9.925551 5.608992 7.130525 25 C 4.977336 7.977235 8.987650 4.475267 6.117051 26 C 5.273791 2.369921 3.620821 2.360742 3.012519 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037485 4.668442 29 C 7.836241 3.613972 2.350146 4.948673 5.138930 30 C 6.924440 2.343768 3.605938 4.797342 4.699974 31 C 5.611077 1.356890 4.059933 3.683567 3.671840 32 H 8.044491 6.910643 6.815148 4.792800 3.126713 33 H 6.809618 3.411777 5.075098 4.314634 2.133282 34 H 4.117647 4.772266 5.745055 0.977366 3.241525 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453566 7.246585 10.609805 6.048820 6.882576 37 H 4.423287 8.706642 11.363189 6.571848 7.290581 38 H 6.768761 10.780699 12.682201 7.975333 8.786063 39 H 7.115191 9.734067 9.767990 5.796423 7.455961 40 H 4.919351 7.364957 7.983182 3.631352 5.625860 41 H 6.569714 4.507202 2.584488 2.261354 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106263 43 H 7.360814 2.554630 4.506214 5.763784 5.426075 44 H 4.183482 2.295842 6.145155 3.359359 2.073677 45 H 3.538792 3.824920 6.766913 2.721652 2.044321 46 H 4.193418 4.642267 5.468441 2.623608 5.181680 47 H 3.433358 4.387888 6.569906 3.940016 5.961190 48 H 4.592864 3.471640 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447064 6.433776 0.000000 9 N 9.150349 11.239212 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923152 0.000000 11 C 2.200591 1.319582 5.666457 11.312924 2.087823 12 C 2.440102 3.603158 3.364691 10.017020 3.477428 13 C 3.301025 4.419555 2.966893 9.999314 4.297000 14 C 4.615760 5.900849 2.476366 10.045212 5.734271 15 C 5.743695 6.938868 3.180565 10.374861 6.789090 16 C 4.730729 6.443267 1.300711 8.885526 6.000413 17 C 6.070658 8.069024 2.302828 7.749366 7.382745 18 C 5.265943 7.383805 1.381671 6.857002 6.569273 19 C 8.226180 10.372621 6.488059 1.157424 9.084241 20 C 5.639481 7.872990 2.467409 5.383526 6.861167 21 C 6.543117 8.787671 3.729530 4.825835 7.719375 22 C 7.257098 9.502110 4.874448 3.505135 8.325936 23 C 7.175875 9.386576 5.086506 2.591364 8.153998 24 C 6.359839 8.533578 4.254308 3.505570 7.342376 25 C 5.539175 7.738128 2.876188 4.826946 6.655093 26 C 4.021794 4.375264 4.426475 11.336558 4.656876 27 C 4.393906 4.490322 5.187812 11.513528 4.782461 28 C 5.474290 5.062742 6.533739 12.828748 5.625658 29 C 6.164371 5.512892 7.204710 13.912301 6.295223 30 C 5.905903 5.415582 6.681763 13.775874 6.200035 31 C 4.901791 4.864572 5.356421 12.552752 5.428496 32 H 2.098323 2.151024 6.363327 9.627860 1.081073 33 H 3.229524 2.146008 6.160074 12.258449 3.146860 34 H 3.252147 5.042286 1.918613 8.150426 4.395671 35 H 5.092261 6.131158 3.316610 10.936797 6.147738 36 H 6.945699 8.963561 3.345303 7.701513 8.242233 37 H 6.913895 9.108368 4.065494 5.629633 8.113042 38 H 8.084684 10.307652 5.830563 3.487448 9.120556 39 H 6.615144 8.680812 4.894462 3.488268 7.479058 40 H 5.133548 7.230840 2.532494 5.639868 6.228396 41 H 4.189756 4.565181 4.939099 10.715165 4.592499 42 H 7.109639 6.236674 8.277317 14.914506 7.118036 43 H 6.699422 6.080233 7.437635 14.682648 6.964952 44 H 3.266325 3.954845 4.073392 10.943972 4.121132 45 H 2.528040 4.182863 2.756410 9.188540 3.751832 46 H 5.641804 6.970863 3.005480 9.657322 6.672814 47 H 6.642234 7.926490 3.474439 10.554630 7.748802 48 H 6.090223 6.952531 4.187045 11.338842 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506948 2.481668 17 C 7.239464 4.809278 4.825167 3.916770 4.664935 18 C 6.687090 4.391051 4.274782 3.672810 4.350935 19 C 10.359561 8.947383 8.921853 8.919596 9.277995 20 C 7.392658 5.362209 5.284583 4.937097 5.489383 21 C 8.369189 6.395320 6.521588 6.142874 6.775349 22 C 9.241756 7.469143 7.585666 7.340091 7.892957 23 C 9.243460 7.657817 7.619680 7.538485 7.942978 24 C 8.369195 6.821628 6.595835 6.599881 6.886284 25 C 7.401459 5.630774 5.344814 5.240321 5.575395 26 C 3.313425 2.515639 1.525462 2.537343 2.997909 27 C 3.740118 3.584094 2.536407 3.621033 3.662579 28 C 4.397386 4.719192 3.806082 4.763614 4.651699 29 C 4.696385 5.076713 4.348454 5.118537 5.091574 30 C 4.358240 4.386370 3.844265 4.417068 4.633865 31 C 3.668093 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638353 7.639453 33 H 1.080373 2.860420 3.598930 4.874858 5.922962 34 H 4.404457 2.664630 1.930538 2.481073 3.076179 35 H 4.909195 2.737901 2.163812 1.091708 2.153264 36 H 8.162283 5.770418 5.884708 4.952553 5.661442 37 H 8.609414 6.547549 6.810290 6.305180 7.047563 38 H 10.073394 8.327016 8.544624 8.268862 8.869996 39 H 8.619484 7.278195 6.937801 7.076264 7.229379 40 H 6.861686 5.149964 4.633841 4.619384 4.804977 41 H 4.036888 3.830740 2.733548 3.865124 3.816585 42 H 5.526397 6.123676 5.431264 6.168389 6.054338 43 H 4.998191 5.062707 4.689753 5.088635 5.344593 44 H 2.719633 1.089644 2.184942 2.812688 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784298 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877200 7.243031 6.561264 10.529265 7.377177 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219305 7.962839 12.722173 9.092857 31 C 4.531562 6.861882 6.611888 11.478692 7.764397 32 H 6.787043 7.986840 7.085077 8.883243 7.166541 33 H 5.739706 7.646846 7.230623 11.274892 8.085938 34 H 2.439524 4.188741 3.174144 7.094004 3.779775 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775824 8.659597 13.610902 9.864586 44 H 3.387166 5.160327 5.010088 9.858293 6.122576 45 H 2.569927 3.956488 3.547398 8.105400 4.479180 46 H 2.769311 4.791215 4.198038 8.597405 5.102099 47 H 2.685093 4.464686 4.392276 9.448346 5.588344 48 H 3.436944 5.698711 5.407162 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070345 9.025227 7.924656 6.718120 27 C 8.701715 9.608508 9.365061 8.151027 7.068826 28 C 10.081815 10.989896 10.723908 9.488900 8.429780 29 C 10.838658 11.845693 11.705923 10.526279 9.386625 30 C 10.316410 11.422371 11.444667 10.359968 9.132603 31 C 8.962948 10.091705 10.173521 9.140107 7.882079 32 H 7.934898 8.373550 8.096594 7.338534 6.842682 33 H 9.088285 10.046636 10.107722 9.217949 8.169359 34 H 5.104234 5.995062 5.838664 4.726280 3.538432 35 H 6.797005 8.065398 8.393763 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055513 8.680459 7.413513 6.432212 42 H 11.915357 12.911645 12.743476 11.543394 10.425203 43 H 11.040858 12.198902 12.304751 11.266710 10.006852 44 H 7.076351 8.228541 8.539523 7.771701 6.543272 45 H 5.409789 6.502846 6.797651 6.086094 4.904927 46 H 6.455217 7.444988 7.325348 6.172366 4.940658 47 H 6.782786 7.941767 8.097609 7.136083 5.821959 48 H 7.837323 8.942435 8.944949 7.838053 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611896 6.428147 7.187755 7.198986 33 H 3.166878 3.691577 4.096248 4.084697 3.606288 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331244 9.142018 10.507909 11.150853 10.504440 38 H 10.045612 10.629536 12.012681 12.838454 12.368646 39 H 8.148560 8.190953 9.476252 10.606182 10.581266 40 H 5.904612 6.138658 7.477531 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649011 4.727629 5.433285 5.217084 47 H 4.007774 4.724213 5.633692 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026274 4.983551 0.000000 35 H 2.828095 7.126638 4.779191 3.483164 0.000000 36 H 7.861196 8.797968 8.573821 5.229431 5.211595 37 H 9.129039 8.395975 9.261310 5.631979 6.806413 38 H 11.022540 9.126269 10.880906 7.017248 8.931433 39 H 9.437248 7.385001 9.495033 5.012504 8.081796 40 H 7.130530 6.481987 7.592257 2.756314 5.633060 41 H 3.363428 5.278309 4.255404 3.182954 4.521414 42 H 3.383810 7.965871 4.849035 6.933384 6.052601 43 H 2.132515 7.984662 4.102603 6.554029 4.562909 44 H 2.800506 5.158916 2.676939 3.644983 2.560713 45 H 4.099160 4.603026 3.783541 2.559563 3.028957 46 H 4.242056 7.415978 6.260356 2.653078 3.060131 47 H 4.428567 8.596702 6.840276 3.880968 2.513987 48 H 3.069159 7.887766 5.750825 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814537 10.098905 7.350817 5.456085 42 H 11.091098 12.233104 13.909599 11.582273 9.502355 43 H 9.723643 11.145091 13.113313 11.540823 9.239063 44 H 6.055976 7.086888 9.032288 8.286646 6.107830 45 H 4.864943 5.513074 7.318602 6.655967 4.598958 46 H 5.798745 6.885350 8.468922 6.399662 4.061940 47 H 5.351632 6.963112 8.869836 7.555791 5.164736 48 H 6.691869 8.110827 9.929624 8.105696 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490863 6.386953 6.050411 4.763258 4.411893 47 H 4.893541 6.869835 5.982838 4.908569 4.829299 48 H 3.558074 5.131263 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452352722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000004 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2414 1733. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000034 0.000000674 0.000000290 2 9 0.000000321 0.000001169 0.000000686 3 9 -0.000000428 0.000000376 -0.000000080 4 8 -0.000000146 -0.000000008 -0.000000144 5 7 0.000000837 -0.000000045 0.000000467 6 7 0.000000685 -0.000000700 0.000000042 7 7 0.000001009 -0.000000360 0.000000508 8 7 -0.000000178 0.000000177 -0.000000199 9 7 -0.000000375 -0.000002192 -0.000001075 10 6 0.000000995 -0.000000900 0.000000259 11 6 0.000000860 -0.000000330 0.000000477 12 6 0.000000613 0.000000308 0.000000397 13 6 -0.000000027 0.000000242 0.000000159 14 6 -0.000000170 0.000000718 0.000000147 15 6 -0.000000655 0.000000856 -0.000000035 16 6 -0.000000078 0.000000482 0.000000138 17 6 -0.000000154 0.000000251 0.000000090 18 6 -0.000000189 -0.000000051 -0.000000112 19 6 -0.000000736 -0.000001615 -0.000001283 20 6 -0.000000229 -0.000000523 -0.000000345 21 6 -0.000000086 -0.000000707 -0.000000238 22 6 -0.000000024 -0.000001216 -0.000000618 23 6 -0.000000193 -0.000001440 -0.000000687 24 6 -0.000000476 -0.000001161 -0.000000549 25 6 -0.000000402 -0.000000767 -0.000000587 26 6 0.000000037 0.000000561 0.000000250 27 6 -0.000000217 0.000000357 0.000000061 28 6 -0.000000217 0.000000584 0.000000048 29 6 -0.000000050 0.000000946 0.000000384 30 6 0.000000124 0.000001158 0.000000559 31 6 0.000000212 0.000000951 0.000000436 32 1 0.000001080 -0.000001199 0.000000154 33 1 0.000000971 0.000000229 0.000000699 34 1 -0.000000179 -0.000000159 -0.000000142 35 1 -0.000000013 0.000000955 0.000000393 36 1 -0.000000043 0.000000257 0.000000091 37 1 0.000000044 -0.000000541 -0.000000161 38 1 -0.000000075 -0.000001281 -0.000000550 39 1 -0.000000663 -0.000001309 -0.000000974 40 1 -0.000000525 -0.000000571 -0.000000622 41 1 -0.000000322 0.000000050 -0.000000162 42 1 -0.000000084 0.000001103 0.000000398 43 1 0.000000279 0.000001462 0.000000757 44 1 0.000000659 0.000000482 0.000000607 45 1 0.000000532 0.000000030 0.000000353 46 1 -0.000000804 0.000000572 -0.000000255 47 1 -0.000000803 0.000001083 -0.000000041 48 1 -0.000000684 0.000001045 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 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 0.000000523 RMS 0.000000102 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= -2.59D-11 DEPred=-6.03D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00293 0.00315 0.00435 0.00787 Eigenvalues --- 0.00848 0.01033 0.01275 0.01649 0.01657 Eigenvalues --- 0.01842 0.01951 0.02073 0.02126 0.02128 Eigenvalues --- 0.02177 0.02190 0.02220 0.02226 0.02234 Eigenvalues --- 0.02236 0.02239 0.02261 0.02265 0.02284 Eigenvalues --- 0.02298 0.02304 0.02341 0.02365 0.02479 Eigenvalues --- 0.02525 0.02601 0.02826 0.03356 0.04365 Eigenvalues --- 0.04781 0.05050 0.05185 0.05432 0.05545 Eigenvalues --- 0.05613 0.05997 0.06751 0.07108 0.07465 Eigenvalues --- 0.07918 0.08336 0.08569 0.09624 0.12784 Eigenvalues --- 0.15160 0.15592 0.15845 0.15974 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16021 0.16137 0.16253 0.17387 0.17626 Eigenvalues --- 0.18694 0.19425 0.21509 0.22018 0.22028 Eigenvalues --- 0.22813 0.23080 0.23223 0.23453 0.23703 Eigenvalues --- 0.24136 0.24533 0.24875 0.24956 0.25002 Eigenvalues --- 0.25159 0.25377 0.25808 0.26340 0.26796 Eigenvalues --- 0.28584 0.29341 0.29572 0.30400 0.31281 Eigenvalues --- 0.32859 0.33030 0.34076 0.34571 0.34686 Eigenvalues --- 0.34713 0.34845 0.34966 0.35127 0.35498 Eigenvalues --- 0.35533 0.35571 0.35592 0.35613 0.35717 Eigenvalues --- 0.35912 0.35986 0.36101 0.36338 0.37596 Eigenvalues --- 0.39375 0.40424 0.40952 0.42727 0.42798 Eigenvalues --- 0.43484 0.45478 0.45830 0.46116 0.46971 Eigenvalues --- 0.47091 0.47236 0.47435 0.48037 0.48324 Eigenvalues --- 0.48616 0.49516 0.49957 0.51832 0.52331 Eigenvalues --- 0.52769 0.53888 0.54915 0.55845 0.60155 Eigenvalues --- 0.66629 0.67899 1.31092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.48775989D-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= 1.99003615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 -0.00000 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0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000312 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.004780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978218 7.926379 6.673956 2 9 0 -1.988307 10.819644 2.821660 3 9 0 2.368662 9.374718 -0.053946 4 8 0 1.084352 8.418083 4.470977 5 7 0 1.125723 11.198056 5.088922 6 7 0 2.144387 10.918888 5.933723 7 7 0 2.700534 12.625079 4.565939 8 7 0 -0.492538 7.381482 6.490038 9 7 0 3.769662 4.254684 11.989629 10 6 0 3.060476 11.797895 5.581515 11 6 0 1.478436 12.214582 4.284393 12 6 0 -0.101703 10.427963 5.116303 13 6 0 -0.055005 9.191323 4.180181 14 6 0 -1.351368 8.339600 4.374184 15 6 0 -1.369602 7.118412 3.444096 16 6 0 -1.478642 7.879710 5.803588 17 6 0 -2.193976 7.228387 8.034280 18 6 0 -0.874674 7.012480 7.765509 19 6 0 2.985528 4.722355 11.278257 20 6 0 0.120902 6.429463 8.682175 21 6 0 -0.114500 6.371046 10.060125 22 6 0 0.818253 5.809761 10.914039 23 6 0 2.013893 5.301570 10.396997 24 6 0 2.264339 5.361467 9.023477 25 6 0 1.322317 5.921929 8.177778 26 6 0 0.070368 9.649148 2.730453 27 6 0 1.179523 9.294241 1.966878 28 6 0 1.284276 9.733451 0.659005 29 6 0 0.321835 10.524113 0.058202 30 6 0 -0.789952 10.885398 0.808486 31 6 0 -0.892048 10.445717 2.114875 32 1 0 4.019599 11.849385 6.077649 33 1 0 0.822142 12.620298 3.528167 34 1 0 0.911353 7.972142 5.323299 35 1 0 -2.207660 8.975405 4.141072 36 1 0 -2.744258 7.002517 8.934868 37 1 0 -1.027566 6.781777 10.475307 38 1 0 0.628929 5.770600 11.980290 39 1 0 3.191531 4.967204 8.624202 40 1 0 1.510976 5.962949 7.112305 41 1 0 1.954239 8.676483 2.399682 42 1 0 0.442356 10.846440 -0.968785 43 1 0 -1.578158 11.502524 0.394400 44 1 0 -0.929877 11.080868 4.842137 45 1 0 -0.239419 10.104732 6.147356 46 1 0 -0.487811 6.499156 3.616947 47 1 0 -2.260885 6.515014 3.627490 48 1 0 -1.377789 7.428494 2.397886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918444 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647512 4.234262 4.799951 0.000000 5 N 5.482566 3.870512 5.596298 2.848125 0.000000 6 N 5.978640 5.174355 6.187644 3.085017 1.352516 7 N 7.666142 5.318584 5.658473 4.507757 2.188592 8 N 2.551342 5.245501 7.415064 2.763645 4.375858 9 N 9.341927 12.661143 13.161506 9.004160 10.140047 10 C 7.255886 5.836436 6.173234 4.069581 2.084640 11 C 6.630269 4.012948 5.261037 3.821455 1.343503 12 C 4.118076 2.996344 5.826105 2.421320 1.449264 13 C 4.045265 2.869611 4.882174 1.407337 2.499382 14 C 2.847164 2.994436 5.875239 2.438905 3.849364 15 C 3.697628 3.803859 5.594804 2.960662 5.057232 16 C 1.734488 4.218396 7.165717 2.938475 4.278420 17 C 1.718345 6.333312 9.531202 4.985975 5.954310 18 C 2.539999 6.338479 8.788815 4.082578 5.355814 19 C 8.187284 11.551191 12.265554 7.975709 9.148849 20 C 3.984752 7.620242 9.489297 4.755737 6.054800 21 C 4.699583 8.700377 10.838937 6.071753 7.039249 22 C 6.072196 9.922818 11.636554 6.956091 7.941048 23 C 6.758094 10.190804 11.222238 6.759765 7.983298 24 C 6.291536 9.291891 9.925556 5.608969 7.130423 25 C 4.977338 7.977208 8.987651 4.475242 6.116959 26 C 5.273806 2.369921 3.620821 2.360743 3.012518 27 C 6.427631 3.618377 2.346115 2.654660 3.657126 28 C 7.590389 4.070220 1.346433 4.037486 4.668445 29 C 7.836248 3.613973 2.350146 4.948674 5.138929 30 C 6.924453 2.343768 3.605938 4.797343 4.699969 31 C 5.611095 1.356890 4.059933 3.683567 3.671835 32 H 8.044564 6.910628 6.815132 4.792797 3.126712 33 H 6.809670 3.411764 5.075140 4.314656 2.133282 34 H 4.117661 4.772263 5.745061 0.977366 3.241513 35 H 2.847757 2.278197 6.220961 3.355114 4.117042 36 H 2.453565 7.246602 10.609810 6.048835 6.882630 37 H 4.423282 8.706647 11.363224 6.571885 7.290631 38 H 6.768757 10.780690 12.682239 7.975360 8.786070 39 H 7.115194 9.734027 9.767986 5.796383 7.455822 40 H 4.919357 7.364924 7.983167 3.631296 5.625730 41 H 6.569719 4.507202 2.584487 2.261357 3.778462 42 H 8.867839 4.502923 2.591052 5.991668 6.106262 43 H 7.360829 2.554630 4.506214 5.763784 5.426068 44 H 4.183546 2.295831 6.145156 3.359360 2.073675 45 H 3.538863 3.824914 6.766916 2.721654 2.044322 46 H 4.193376 4.642261 5.468432 2.623613 5.181685 47 H 3.433290 4.387881 6.569900 3.940019 5.961189 48 H 4.592825 3.471630 4.882126 3.367363 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447033 6.433753 0.000000 9 N 9.150253 11.239115 7.628152 0.000000 10 C 1.317543 1.358377 5.740559 9.923048 0.000000 11 C 2.200591 1.319583 5.666433 11.312840 2.087823 12 C 2.440103 3.603158 3.364662 10.016958 3.477428 13 C 3.301018 4.419557 2.966884 9.999298 4.296996 14 C 4.615755 5.900848 2.476372 10.045221 5.734267 15 C 5.743691 6.938871 3.180599 10.374926 6.789088 16 C 4.730738 6.443276 1.300710 8.885528 6.000423 17 C 6.070711 8.069071 2.302828 7.749366 7.382799 18 C 5.265947 7.383808 1.381671 6.857002 6.569279 19 C 8.226092 10.372535 6.488061 1.157424 9.084148 20 C 5.639452 7.872964 2.467410 5.383527 6.861140 21 C 6.543136 8.787686 3.729533 4.825835 7.719398 22 C 7.257091 9.502101 4.874450 3.505135 8.325930 23 C 7.175801 9.386506 5.086508 2.591364 8.153922 24 C 6.359709 8.533462 4.254309 3.505570 7.342243 25 C 5.539060 7.738029 2.876188 4.826946 6.654980 26 C 4.021782 4.375265 4.426472 11.336549 4.656867 27 C 4.393894 4.490331 5.187814 11.513535 4.782454 28 C 5.474277 5.062749 6.533741 12.828759 5.625649 29 C 6.164357 5.512890 7.204710 13.912304 6.295210 30 C 5.905889 5.415573 6.681761 13.775863 6.200020 31 C 4.901778 4.864563 5.356416 12.552736 5.428482 32 H 2.098323 2.151024 6.363301 9.627744 1.081073 33 H 3.229524 2.146008 6.160053 12.258373 3.146859 34 H 3.252123 5.042280 1.918611 8.150421 4.395656 35 H 5.092253 6.131150 3.316606 10.936792 6.147729 36 H 6.945768 8.963621 3.345303 7.701512 8.242303 37 H 6.913968 9.108432 4.065497 5.629632 8.113120 38 H 8.084706 10.307669 5.830566 3.487447 9.120582 39 H 6.614963 8.680647 4.894462 3.488268 7.478867 40 H 5.133381 7.230699 2.532493 5.639868 6.228231 41 H 4.189747 4.565198 4.939104 10.715182 4.592497 42 H 7.109625 6.236673 8.277318 14.914513 7.118023 43 H 6.699408 6.080219 7.437631 14.682632 6.964936 44 H 3.266328 3.954840 4.073365 10.943906 4.121132 45 H 2.528047 4.182864 2.756373 9.188467 3.751837 46 H 5.641804 6.970872 3.005524 9.657408 6.672818 47 H 6.642232 7.926491 3.474478 10.554712 7.748801 48 H 6.090215 6.952529 4.187074 11.338909 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799098 2.544340 1.563210 0.000000 15 C 5.898167 3.918798 2.562605 1.535154 0.000000 16 C 5.462909 2.976897 2.526365 1.506948 2.481667 17 C 7.239503 4.809313 4.825183 3.916770 4.664920 18 C 6.687089 4.391048 4.274785 3.672814 4.350952 19 C 10.359485 8.947326 8.921839 8.919605 9.278056 20 C 7.392631 5.362183 5.284578 4.937103 5.489419 21 C 8.369196 6.395320 6.521598 6.142879 6.775373 22 C 9.241741 7.469127 7.585670 7.340098 7.892993 23 C 9.243397 7.657767 7.619667 7.538494 7.943034 24 C 8.369095 6.821550 6.595807 6.599889 6.886354 25 C 7.401372 5.630702 5.344786 5.240329 5.575459 26 C 3.313432 2.515639 1.525462 2.537342 2.997904 27 C 3.740136 3.584096 2.536407 3.621032 3.662574 28 C 4.397402 4.719194 3.806082 4.763612 4.651692 29 C 4.696392 5.076713 4.348454 5.118536 5.091566 30 C 4.358238 4.386368 3.844264 4.417067 4.633857 31 C 3.668090 3.103792 2.557270 3.122688 3.614671 32 H 3.131557 4.464276 5.221885 6.638349 7.639451 33 H 1.080373 2.860419 3.598941 4.874861 5.922969 34 H 4.404453 2.664618 1.930536 2.481078 3.076202 35 H 4.909186 2.737892 2.163810 1.091708 2.153263 36 H 8.162334 5.770461 5.884726 4.952552 5.661421 37 H 8.609462 6.547581 6.810315 6.305185 7.047569 38 H 10.073401 8.327015 8.544637 8.268868 8.870024 39 H 8.619346 7.278093 6.937759 7.076273 7.229463 40 H 6.861564 5.149865 4.633794 4.619393 4.805058 41 H 4.036912 3.830744 2.733550 3.865124 3.816583 42 H 5.526404 6.123676 5.431264 6.168388 6.054330 43 H 4.998183 5.062703 4.689752 5.088635 5.344584 44 H 2.719625 1.089644 2.184941 2.812683 4.224800 45 H 3.297442 1.089273 2.176718 2.737930 4.183663 46 H 6.080930 4.222875 2.784298 2.169417 1.091289 47 H 6.848293 4.710605 3.511980 2.171149 1.091836 48 H 5.884179 4.244408 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605365 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027095 2.500913 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753897 2.487174 3.717287 1.398357 26 C 3.869690 6.254432 5.761676 10.287682 6.766973 27 C 4.877200 7.243040 6.561271 10.529272 7.377184 28 C 6.126729 8.530432 7.909940 11.864816 8.754487 29 C 6.576021 8.989380 8.553700 12.909117 9.548793 30 C 5.870222 8.219314 7.962841 12.722164 9.092854 31 C 4.531565 6.861893 6.611889 11.478677 7.764392 32 H 6.787052 7.986898 7.085085 8.883140 7.166516 33 H 5.739714 7.646877 7.230620 11.274823 8.085912 34 H 2.439528 4.188754 3.174151 7.094000 3.779778 35 H 2.120371 4.267239 4.332028 9.797808 5.703125 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820153 2.742004 2.723895 4.581580 2.158339 38 H 6.858706 5.066057 4.644079 2.673056 3.401434 39 H 6.184584 5.870660 4.631904 2.673274 3.401518 40 H 3.784776 4.022194 2.686916 4.590047 2.148123 41 H 4.899601 7.145163 6.289972 9.773831 6.919533 42 H 7.639159 10.054638 9.629211 13.927030 10.618571 43 H 6.511067 8.775833 8.659597 13.610887 9.864581 44 H 3.387173 5.160361 5.010082 9.858231 6.122548 45 H 2.569936 3.956531 3.547392 8.105332 4.479145 46 H 2.769310 4.791202 4.198063 8.597487 5.102149 47 H 2.685089 4.464659 4.392295 9.448424 5.588387 48 H 3.436943 5.698697 5.407178 10.257813 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422057 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070353 9.025222 7.924637 6.718102 27 C 8.701736 9.608528 9.365069 8.151020 7.068816 28 C 10.081835 10.989916 10.723918 9.488897 8.429775 29 C 10.838672 11.845706 11.705927 10.526272 9.386617 30 C 10.316416 11.422374 11.444660 10.359951 9.132589 31 C 8.962952 10.091705 10.173509 9.140085 7.882059 32 H 7.934928 8.373550 8.096512 7.338387 6.842559 33 H 9.088285 10.046618 10.107665 9.217863 8.169284 34 H 5.104253 5.995076 5.838661 4.726258 3.538406 35 H 6.796999 8.065391 8.393759 7.543024 6.170855 36 H 2.929264 4.246324 5.260327 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868137 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140540 1.082824 41 H 8.262995 9.055542 8.680475 7.413511 6.432207 42 H 11.915372 12.911659 12.743482 11.543390 10.425198 43 H 11.040860 12.198899 12.304739 11.266691 10.006836 44 H 7.076345 8.228518 8.539469 7.771626 6.543205 45 H 5.409785 6.502823 6.797590 6.086003 4.904842 46 H 6.455255 7.445041 7.325423 6.172458 4.940742 47 H 6.782808 7.941805 8.097679 7.136175 5.822045 48 H 7.837347 8.942470 8.945005 7.838122 6.554957 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377340 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625050 5.611884 6.428132 7.187736 7.198968 33 H 3.166898 3.691612 4.096284 4.084722 3.606298 34 H 3.200384 3.617378 4.999692 5.880590 5.636048 35 H 2.762823 4.037547 4.989293 5.046452 4.094399 36 H 7.309005 8.318711 9.600886 10.029844 9.215974 37 H 8.331268 9.142050 10.507939 11.150876 10.504456 38 H 10.045627 10.629564 12.012709 12.838473 12.368654 39 H 8.148530 8.190934 9.476239 10.606166 10.581241 40 H 5.904578 6.138631 7.477511 8.484023 8.322435 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988574 4.921037 4.976224 4.040809 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319622 3.649004 4.727619 5.433275 5.217075 47 H 4.007769 4.724208 5.633685 5.956773 5.404691 48 H 2.671903 3.194780 3.927228 4.236236 3.849926 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026256 4.983554 0.000000 35 H 2.828096 7.126629 4.779183 3.483166 0.000000 36 H 7.861209 8.798045 8.573861 5.229445 5.211594 37 H 9.129054 8.396065 9.261344 5.632012 6.806405 38 H 11.022545 9.126305 10.880905 7.017270 8.931425 39 H 9.437217 7.384785 9.494916 5.012467 8.081794 40 H 7.130501 6.481808 7.592156 2.756256 5.633061 41 H 3.363428 5.278301 4.255443 3.182961 4.521415 42 H 3.383810 7.965852 4.849060 6.933388 6.052602 43 H 2.132516 7.984642 4.102603 6.554030 4.562910 44 H 2.800501 5.158917 2.676927 3.644973 2.560702 45 H 4.099158 4.603032 3.783535 2.559548 3.028948 46 H 4.242048 7.415980 6.260370 2.653108 3.060131 47 H 4.428560 8.596702 6.840279 3.880990 2.513986 48 H 3.069148 7.887758 5.750831 3.754167 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708567 2.455897 0.000000 39 H 6.282723 4.951772 4.298337 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221112 8.814577 10.098943 7.350802 5.456058 42 H 11.091105 12.233126 13.909619 11.582261 9.502339 43 H 9.723654 11.145101 13.113315 11.540796 9.239041 44 H 6.056019 7.086912 9.032278 8.286550 6.107743 45 H 4.864995 5.513108 7.318596 6.655853 4.598845 46 H 5.798725 6.885369 8.468967 6.399769 4.062044 47 H 5.351596 6.963105 8.869862 7.555904 5.164847 48 H 6.691849 8.110834 9.929653 8.105779 5.720012 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975349 4.514469 0.000000 45 H 4.571333 7.187100 6.069806 1.770076 0.000000 46 H 3.490858 6.386942 6.050401 4.763255 4.411898 47 H 4.893539 6.869826 5.982829 4.908561 4.829299 48 H 3.558073 5.131252 4.544427 4.417558 4.745172 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724523 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 3121.4455656446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000045 -0.000029 0.000028 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2581 2478. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000007 0.000000757 0.000000210 2 9 0.000000057 0.000001186 0.000000587 3 9 -0.000000739 0.000000473 0.000000111 4 8 -0.000000351 0.000000293 -0.000000317 5 7 0.000000704 -0.000000837 0.000000337 6 7 0.000000532 -0.000000221 0.000000189 7 7 0.000000825 -0.000000564 0.000000564 8 7 0.000000160 -0.000000438 -0.000000106 9 7 -0.000000422 -0.000002219 -0.000001100 10 6 0.000001303 -0.000000859 0.000000219 11 6 0.000001172 0.000000244 0.000000418 12 6 0.000000661 0.000000776 0.000000552 13 6 0.000000352 0.000000001 0.000000634 14 6 -0.000000464 0.000000357 0.000000014 15 6 -0.000000705 0.000000638 -0.000000208 16 6 -0.000000808 0.000001341 0.000000316 17 6 -0.000000056 0.000000431 0.000000113 18 6 -0.000000085 0.000000075 -0.000000402 19 6 -0.000000444 -0.000001718 -0.000001078 20 6 -0.000000304 -0.000000526 -0.000000311 21 6 -0.000000105 -0.000000644 -0.000000147 22 6 -0.000000438 -0.000000972 -0.000000419 23 6 -0.000000195 -0.000001455 -0.000000746 24 6 -0.000000483 -0.000001195 -0.000001028 25 6 -0.000000225 -0.000000902 -0.000000656 26 6 0.000000242 0.000000470 0.000000172 27 6 -0.000000439 0.000000405 0.000000198 28 6 0.000000355 0.000000484 -0.000000292 29 6 -0.000000260 0.000000924 0.000000548 30 6 0.000000033 0.000001201 0.000000549 31 6 0.000000407 0.000001013 0.000000302 32 1 0.000001040 -0.000001234 0.000000157 33 1 0.000000973 0.000000125 0.000000656 34 1 -0.000000144 -0.000000101 -0.000000194 35 1 -0.000000032 0.000000761 0.000000499 36 1 -0.000000046 0.000000197 0.000000027 37 1 0.000000135 -0.000000505 -0.000000139 38 1 -0.000000048 -0.000001233 -0.000000492 39 1 -0.000000608 -0.000001418 -0.000000996 40 1 -0.000000547 -0.000000647 -0.000000552 41 1 -0.000000279 0.000000028 -0.000000041 42 1 -0.000000034 0.000001097 0.000000371 43 1 0.000000262 0.000001458 0.000000763 44 1 0.000000739 0.000000317 0.000000787 45 1 0.000000498 0.000000007 0.000000276 46 1 -0.000000787 0.000000553 -0.000000286 47 1 -0.000000717 0.000001105 -0.000000080 48 1 -0.000000677 0.000000971 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000660 RMS 0.000000130 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= -1.05D-11 DEPred=-7.00D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00282 0.00307 0.00443 0.00558 Eigenvalues --- 0.00847 0.01016 0.01286 0.01570 0.01657 Eigenvalues --- 0.01838 0.01955 0.02083 0.02125 0.02126 Eigenvalues --- 0.02177 0.02189 0.02220 0.02226 0.02234 Eigenvalues --- 0.02238 0.02241 0.02264 0.02267 0.02286 Eigenvalues --- 0.02295 0.02302 0.02319 0.02352 0.02474 Eigenvalues --- 0.02516 0.02605 0.02826 0.03384 0.04377 Eigenvalues --- 0.04775 0.04963 0.05177 0.05446 0.05537 Eigenvalues --- 0.05613 0.06004 0.06755 0.07081 0.07230 Eigenvalues --- 0.07580 0.08446 0.08555 0.09590 0.12753 Eigenvalues --- 0.15097 0.15620 0.15847 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16025 0.16128 0.16264 0.17397 0.17545 Eigenvalues --- 0.18796 0.19483 0.21204 0.22024 0.22143 Eigenvalues --- 0.22673 0.23067 0.23216 0.23448 0.23698 Eigenvalues --- 0.24142 0.24512 0.24854 0.24972 0.25001 Eigenvalues --- 0.25245 0.25295 0.25799 0.26503 0.27269 Eigenvalues --- 0.28598 0.29415 0.29554 0.30318 0.31298 Eigenvalues --- 0.32900 0.33069 0.34058 0.34552 0.34669 Eigenvalues --- 0.34712 0.34963 0.34980 0.35111 0.35497 Eigenvalues --- 0.35535 0.35571 0.35599 0.35616 0.35729 Eigenvalues --- 0.35922 0.35989 0.36097 0.36320 0.37515 Eigenvalues --- 0.39402 0.40637 0.40933 0.42677 0.42787 Eigenvalues --- 0.43479 0.45373 0.45996 0.46116 0.46983 Eigenvalues --- 0.47176 0.47316 0.47527 0.48024 0.48362 Eigenvalues --- 0.48653 0.49269 0.50127 0.51926 0.52397 Eigenvalues --- 0.52773 0.53876 0.54794 0.55862 0.60078 Eigenvalues --- 0.66382 0.67688 1.31103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.91340607D-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: 0.61709 0.38291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15731 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11239 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 0.00000 -0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -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 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.389306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978206 7.926430 6.673979 2 9 0 -1.988315 10.819628 2.821640 3 9 0 2.368681 9.374713 -0.053930 4 8 0 1.084356 8.418103 4.470990 5 7 0 1.125709 11.198079 5.088914 6 7 0 2.144373 10.918926 5.933719 7 7 0 2.700509 12.625112 4.565925 8 7 0 -0.492538 7.381483 6.490042 9 7 0 3.769648 4.254617 11.989603 10 6 0 3.060456 11.797937 5.581507 11 6 0 1.478416 12.214603 4.284378 12 6 0 -0.101712 10.427979 5.116299 13 6 0 -0.055006 9.191332 4.180185 14 6 0 -1.351363 8.339600 4.374190 15 6 0 -1.369582 7.118402 3.444115 16 6 0 -1.478639 7.879727 5.803599 17 6 0 -2.193966 7.228430 8.034300 18 6 0 -0.874670 7.012496 7.765518 19 6 0 2.985518 4.722302 11.278237 20 6 0 0.120903 6.429461 8.682177 21 6 0 -0.114492 6.371044 10.060128 22 6 0 0.818257 5.809743 10.914036 23 6 0 2.013887 5.301535 10.396985 24 6 0 2.264326 5.361431 9.023463 25 6 0 1.322306 5.921910 8.177771 26 6 0 0.070371 9.649148 2.730455 27 6 0 1.179532 9.294243 1.966888 28 6 0 1.284289 9.733444 0.659012 29 6 0 0.321845 10.524093 0.058198 30 6 0 -0.789949 10.885376 0.808473 31 6 0 -0.892048 10.445704 2.114865 32 1 0 4.019578 11.849437 6.077642 33 1 0 0.822120 12.620308 3.528148 34 1 0 0.911356 7.972157 5.323309 35 1 0 -2.207660 8.975396 4.141067 36 1 0 -2.744245 7.002573 8.934893 37 1 0 -1.027549 6.781788 10.475317 38 1 0 0.628938 5.770580 11.980287 39 1 0 3.191510 4.967156 8.624182 40 1 0 1.510960 5.962930 7.112298 41 1 0 1.954250 8.676495 2.399703 42 1 0 0.442369 10.846412 -0.968791 43 1 0 -1.578158 11.502491 0.394378 44 1 0 -0.929891 11.080876 4.842131 45 1 0 -0.239426 10.104753 6.147354 46 1 0 -0.487785 6.499157 3.616976 47 1 0 -2.260859 6.514997 3.627512 48 1 0 -1.377767 7.428473 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918434 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647506 4.234263 4.799947 0.000000 5 N 5.482539 3.870517 5.596292 2.848123 0.000000 6 N 5.978615 5.174361 6.187637 3.085017 1.352515 7 N 7.666115 5.318588 5.658468 4.507758 2.188592 8 N 2.551342 5.245509 7.415059 2.763647 4.375875 9 N 9.341927 12.661163 13.161489 9.004163 10.140098 10 C 7.255860 5.836441 6.173226 4.069582 2.084640 11 C 6.630241 4.012952 5.261033 3.821455 1.343503 12 C 4.118050 2.996351 5.826103 2.421318 1.449264 13 C 4.045255 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697648 3.803864 5.594807 2.960660 5.057233 16 C 1.734487 4.218396 7.165716 2.938475 4.278417 17 C 1.718345 6.333310 9.531198 4.985969 5.954297 18 C 2.539999 6.338485 8.788809 4.082576 5.355822 19 C 8.187285 11.551209 12.265538 7.975711 9.148896 20 C 3.984752 7.620253 9.489288 4.755737 6.054824 21 C 4.699584 8.700392 10.838928 6.071750 7.039271 22 C 6.072197 9.922835 11.636542 6.956090 7.941079 23 C 6.758095 10.190821 11.222223 6.759767 7.983340 24 C 6.291537 9.291904 9.925542 5.608973 7.130468 25 C 4.977338 7.977218 8.987639 4.475246 6.116997 26 C 5.273800 2.369921 3.620821 2.360742 3.012516 27 C 6.427628 3.618378 2.346115 2.654657 3.657120 28 C 7.590388 4.070221 1.346432 4.037483 4.668440 29 C 7.836246 3.613972 2.350146 4.948672 5.138926 30 C 6.924449 2.343768 3.605938 4.797342 4.699969 31 C 5.611088 1.356890 4.059933 3.683567 3.671836 32 H 8.044538 6.910632 6.815123 4.792798 3.126712 33 H 6.809642 3.411766 5.075138 4.314655 2.133282 34 H 4.117656 4.772267 5.745055 0.977366 3.241521 35 H 2.847756 2.278199 6.220961 3.355115 4.117048 36 H 2.453565 7.246599 10.609806 6.048829 6.882613 37 H 4.423284 8.706663 11.363216 6.571880 7.290644 38 H 6.768758 10.780710 12.682226 7.975357 8.786100 39 H 7.115194 9.734038 9.767969 5.796390 7.455873 40 H 4.919356 7.364929 7.983155 3.631304 5.625769 41 H 6.569715 4.507202 2.584488 2.261352 3.778455 42 H 8.867838 4.502923 2.591051 5.991665 6.106260 43 H 7.360824 2.554630 4.506214 5.763783 5.426070 44 H 4.183514 2.295843 6.145159 3.359360 2.073676 45 H 3.538833 3.824923 6.766913 2.721651 2.044322 46 H 4.193396 4.642265 5.468434 2.623608 5.181682 47 H 3.433320 4.387888 6.569903 3.940016 5.961190 48 H 4.592843 3.471636 4.882131 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447055 6.433772 0.000000 9 N 9.150315 11.239183 7.628151 0.000000 10 C 1.317543 1.358377 5.740581 9.923121 0.000000 11 C 2.200591 1.319582 5.666450 11.312896 2.087823 12 C 2.440103 3.603158 3.364677 10.016992 3.477428 13 C 3.301019 4.419559 2.966888 9.999307 4.296998 14 C 4.615759 5.900851 2.476369 10.045216 5.734270 15 C 5.743692 6.938873 3.180580 10.374888 6.789089 16 C 4.730737 6.443274 1.300710 8.885527 6.000422 17 C 6.070699 8.069057 2.302828 7.749366 7.382786 18 C 5.265958 7.383817 1.381671 6.857002 6.569290 19 C 8.226150 10.372597 6.488060 1.157424 9.084215 20 C 5.639482 7.872991 2.467410 5.383526 6.861171 21 C 6.543161 8.787711 3.729534 4.825834 7.719424 22 C 7.257127 9.502139 4.874451 3.505135 8.325971 23 C 7.175853 9.386559 5.086507 2.591363 8.153979 24 C 6.359769 8.533520 4.254307 3.505570 7.342308 25 C 5.539110 7.738074 2.876185 4.826946 6.655032 26 C 4.021781 4.375264 4.426473 11.336553 4.656866 27 C 4.393889 4.490328 5.187812 11.513529 4.782450 28 C 5.474271 5.062745 6.533739 12.828751 5.625643 29 C 6.164353 5.512887 7.204709 13.912301 6.295206 30 C 5.905889 5.415573 6.681762 13.775869 6.200020 31 C 4.901779 4.864564 5.356420 12.552745 5.428483 32 H 2.098323 2.151024 6.363323 9.627827 1.081073 33 H 3.229524 2.146008 6.160067 12.258423 3.146860 34 H 3.252135 5.042290 1.918613 8.150424 4.395667 35 H 5.092259 6.131154 3.316608 10.936795 6.147735 36 H 6.945751 8.963602 3.345303 7.701514 8.242285 37 H 6.913980 9.108445 4.065500 5.629632 8.113132 38 H 8.084739 10.307705 5.830567 3.487447 9.120619 39 H 6.615032 8.680715 4.894459 3.488268 7.478945 40 H 5.133435 7.230747 2.532488 5.639868 6.228287 41 H 4.189739 4.565194 4.939099 10.715170 4.592490 42 H 7.109621 6.236669 8.277317 14.914507 7.118018 43 H 6.699409 6.080220 7.437634 14.682641 6.964936 44 H 3.266328 3.954840 4.073377 10.943941 4.121132 45 H 2.528046 4.182863 2.756392 9.188505 3.751836 46 H 5.641800 6.970871 3.005499 9.657358 6.672815 47 H 6.642232 7.926493 3.474455 10.554662 7.748802 48 H 6.090217 6.952533 4.187058 11.338871 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976893 2.526363 1.506948 2.481667 17 C 7.239490 4.809300 4.825177 3.916769 4.664924 18 C 6.687097 4.391053 4.274785 3.672812 4.350940 19 C 10.359536 8.947358 8.921847 8.919599 9.278020 20 C 7.392655 5.362200 5.284582 4.937100 5.489397 21 C 8.369219 6.395337 6.521602 6.142879 6.775354 22 C 9.241775 7.469150 7.585676 7.340097 7.892968 23 C 9.243441 7.657796 7.619675 7.538489 7.943001 24 C 8.369142 6.821581 6.595815 6.599882 6.886316 25 C 7.401410 5.630728 5.344792 5.240322 5.575424 26 C 3.313431 2.515640 1.525462 2.537343 2.997908 27 C 3.740133 3.584094 2.536407 3.621032 3.662576 28 C 4.397399 4.719193 3.806082 4.763613 4.651696 29 C 4.696390 5.076714 4.348454 5.118537 5.091571 30 C 4.358239 4.386371 3.844265 4.417069 4.633862 31 C 3.668091 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221887 6.638352 7.639451 33 H 1.080373 2.860419 3.598941 4.874861 5.922971 34 H 4.404461 2.664624 1.930537 2.481076 3.076190 35 H 4.909191 2.737899 2.163811 1.091708 2.153264 36 H 8.162316 5.770446 5.884719 4.952552 5.661427 37 H 8.609475 6.547592 6.810317 6.305187 7.047559 38 H 10.073433 8.327037 8.544642 8.268868 8.870002 39 H 8.619401 7.278127 6.937768 7.076264 7.229419 40 H 6.861603 5.149891 4.633801 4.619382 4.805018 41 H 4.036908 3.830740 2.733548 3.865123 3.816583 42 H 5.526402 6.123678 5.431264 6.168389 6.054334 43 H 4.998184 5.062708 4.689754 5.088636 5.344590 44 H 2.719627 1.089644 2.184942 2.812685 4.224805 45 H 3.297443 1.089273 2.176718 2.737933 4.183664 46 H 6.080928 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753898 2.487174 3.717286 1.398358 26 C 3.869689 6.254428 5.761675 10.287686 6.766974 27 C 4.877199 7.243035 6.561267 10.529266 7.377179 28 C 6.126729 8.530429 7.909936 11.864808 8.754482 29 C 6.576020 8.989377 8.553698 12.909113 9.548791 30 C 5.870221 8.219312 7.962842 12.722169 9.092857 31 C 4.531565 6.861891 6.611890 11.478686 7.764397 32 H 6.787053 7.986886 7.085096 8.883216 7.166548 33 H 5.739710 7.646864 7.230626 11.274869 8.085933 34 H 2.439527 4.188749 3.174149 7.094002 3.779778 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401434 39 H 6.184581 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022195 2.686915 4.590046 2.148123 41 H 4.899599 7.145157 6.289964 9.773818 6.919523 42 H 7.639159 10.054635 9.629208 13.927025 10.618568 43 H 6.511067 8.775832 8.659599 13.610896 9.864586 44 H 3.387166 5.160345 5.010086 9.858263 6.122563 45 H 2.569933 3.956516 3.547399 8.105368 4.479166 46 H 2.769311 4.791204 4.198046 8.597439 5.102119 47 H 2.685090 4.464666 4.392279 9.448376 5.588358 48 H 3.436944 5.698700 5.407167 10.257777 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070356 9.025225 7.924639 6.718103 27 C 8.701731 9.608523 9.365063 8.151014 7.068811 28 C 10.081831 10.989910 10.723910 9.488889 8.429767 29 C 10.838672 11.845706 11.705924 10.526266 9.386612 30 C 10.316422 11.422381 11.444665 10.359953 9.132589 31 C 8.962960 10.091714 10.173517 9.140090 7.882063 32 H 7.934956 8.373594 8.096576 7.338460 6.842616 33 H 9.088306 10.046649 10.107704 9.217903 8.169316 34 H 5.104251 5.995075 5.838663 4.726262 3.538410 35 H 6.797006 8.065398 8.393761 7.543022 6.170853 36 H 2.929263 4.246324 5.260329 5.271335 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262985 9.055530 8.680463 7.413501 6.432198 42 H 11.915371 12.911658 12.743477 11.543382 10.425191 43 H 11.040869 12.198909 12.304747 11.266695 10.006837 44 H 7.076361 8.228542 8.539498 7.771654 6.543227 45 H 5.409805 6.502850 6.797623 6.086039 4.904873 46 H 6.455228 7.445006 7.325379 6.172409 4.940698 47 H 6.782784 7.941774 8.097636 7.136126 5.822000 48 H 7.837330 8.942447 8.944972 7.838085 6.554924 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625049 5.611878 6.428125 7.187732 7.198966 33 H 3.166896 3.691610 4.096282 4.084721 3.606299 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046452 4.094400 36 H 7.308999 8.318706 9.600882 10.029842 9.215971 37 H 8.331271 9.142046 10.507936 11.150878 10.504464 38 H 10.045630 10.629559 12.012704 12.838474 12.368663 39 H 8.148532 8.190928 9.476229 10.606159 10.581240 40 H 5.904578 6.138626 7.477503 8.484016 8.322431 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319624 3.649006 4.727622 5.433278 5.217079 47 H 4.007773 4.724211 5.633690 5.956778 5.404699 48 H 2.671908 3.194785 3.927234 4.236243 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026268 4.983560 0.000000 35 H 2.828097 7.126635 4.779186 3.483166 0.000000 36 H 7.861206 8.798027 8.573844 5.229440 5.211595 37 H 9.129063 8.396077 9.261358 5.632008 6.806416 38 H 11.022556 9.126344 10.880935 7.017268 8.931434 39 H 9.437221 7.384873 9.494962 5.012474 8.081790 40 H 7.130501 6.481870 7.592187 2.756265 5.633054 41 H 3.363428 5.278294 4.255440 3.182954 4.521414 42 H 3.383810 7.965846 4.849059 6.933384 6.052603 43 H 2.132516 7.984642 4.102604 6.554029 4.562912 44 H 2.800509 5.158917 2.676929 3.644977 2.560708 45 H 4.099162 4.603031 3.783535 2.559553 3.028957 46 H 4.242052 7.415976 6.260370 2.653092 3.060131 47 H 4.428566 8.596702 6.840282 3.880978 2.513987 48 H 3.069156 7.887760 5.750836 3.754156 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814567 10.098930 7.350792 5.456051 42 H 11.091102 12.233128 13.909619 11.582251 9.502330 43 H 9.723652 11.145113 13.113328 11.540797 9.239039 44 H 6.056000 7.086923 9.032301 8.286581 6.107764 45 H 4.864978 5.513120 7.318621 6.655891 4.598876 46 H 5.798730 6.885351 8.468935 6.399714 4.061994 47 H 5.351606 6.963093 8.869833 7.555848 5.164797 48 H 6.691854 8.110826 9.929632 8.105735 5.719974 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514478 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490858 6.386946 6.050406 4.763256 4.411895 47 H 4.893540 6.869832 5.982837 4.908566 4.829300 48 H 3.558075 5.131259 4.544435 4.417567 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450948849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000041 0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2289 204. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 0.000000698 0.000000224 2 9 0.000000498 0.000001081 0.000000642 3 9 -0.000000421 0.000000386 -0.000000108 4 8 -0.000000147 -0.000000050 -0.000000061 5 7 0.000000761 -0.000000260 0.000000423 6 7 0.000000735 -0.000000546 0.000000123 7 7 0.000001135 -0.000000586 0.000000461 8 7 -0.000000112 0.000000068 0.000000122 9 7 -0.000000449 -0.000002121 -0.000001151 10 6 0.000000941 -0.000000822 0.000000299 11 6 0.000000981 -0.000000028 0.000000556 12 6 0.000000477 0.000000146 0.000000416 13 6 0.000000078 0.000000449 0.000000124 14 6 -0.000000157 0.000000692 0.000000214 15 6 -0.000000634 0.000000892 -0.000000029 16 6 -0.000000415 0.000000493 0.000000038 17 6 -0.000000077 0.000000270 0.000000074 18 6 -0.000000081 -0.000000081 -0.000000283 19 6 -0.000000437 -0.000001828 -0.000000976 20 6 -0.000000258 -0.000000492 -0.000000275 21 6 -0.000000106 -0.000000689 -0.000000403 22 6 -0.000000119 -0.000001095 -0.000000527 23 6 -0.000000332 -0.000001353 -0.000000797 24 6 -0.000000510 -0.000001183 -0.000000792 25 6 -0.000000411 -0.000000778 -0.000000578 26 6 -0.000000005 0.000000531 0.000000146 27 6 -0.000000206 0.000000362 0.000000013 28 6 -0.000000137 0.000000506 0.000000177 29 6 -0.000000070 0.000000983 0.000000289 30 6 0.000000146 0.000001170 0.000000577 31 6 -0.000000028 0.000000986 0.000000669 32 1 0.000001030 -0.000001170 0.000000127 33 1 0.000000933 0.000000211 0.000000621 34 1 -0.000000199 -0.000000151 -0.000000167 35 1 -0.000000033 0.000000987 0.000000340 36 1 -0.000000018 0.000000265 0.000000086 37 1 0.000000098 -0.000000506 -0.000000145 38 1 -0.000000020 -0.000001239 -0.000000499 39 1 -0.000000649 -0.000001386 -0.000000963 40 1 -0.000000564 -0.000000645 -0.000000579 41 1 -0.000000338 0.000000073 -0.000000183 42 1 -0.000000080 0.000001118 0.000000385 43 1 0.000000268 0.000001477 0.000000754 44 1 0.000000651 0.000000479 0.000000591 45 1 0.000000551 0.000000035 0.000000349 46 1 -0.000000800 0.000000539 -0.000000270 47 1 -0.000000806 0.000001069 -0.000000054 48 1 -0.000000674 0.000001041 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 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 0.000000193 RMS 0.000000046 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= 1.64D-11 DEPred=-3.39D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00184 0.00274 0.00300 0.00433 0.00617 Eigenvalues --- 0.00842 0.01000 0.01304 0.01594 0.01649 Eigenvalues --- 0.01840 0.01941 0.02051 0.02126 0.02127 Eigenvalues --- 0.02176 0.02189 0.02219 0.02227 0.02233 Eigenvalues --- 0.02239 0.02240 0.02262 0.02265 0.02283 Eigenvalues --- 0.02298 0.02303 0.02323 0.02359 0.02489 Eigenvalues --- 0.02520 0.02541 0.02826 0.03362 0.04397 Eigenvalues --- 0.04775 0.04938 0.05169 0.05454 0.05540 Eigenvalues --- 0.05615 0.06000 0.06739 0.07087 0.07450 Eigenvalues --- 0.07714 0.08403 0.08566 0.09607 0.12771 Eigenvalues --- 0.15103 0.15614 0.15845 0.15974 0.15991 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16013 Eigenvalues --- 0.16026 0.16135 0.16268 0.17341 0.17550 Eigenvalues --- 0.18707 0.19462 0.21415 0.22026 0.22127 Eigenvalues --- 0.22892 0.23094 0.23212 0.23483 0.23702 Eigenvalues --- 0.24148 0.24519 0.24852 0.24973 0.25002 Eigenvalues --- 0.25267 0.25331 0.25806 0.26463 0.27292 Eigenvalues --- 0.28602 0.29433 0.29571 0.30340 0.31317 Eigenvalues --- 0.33016 0.33181 0.34064 0.34567 0.34684 Eigenvalues --- 0.34710 0.34940 0.34958 0.35145 0.35501 Eigenvalues --- 0.35533 0.35570 0.35601 0.35617 0.35730 Eigenvalues --- 0.35933 0.35987 0.36102 0.36328 0.37536 Eigenvalues --- 0.39356 0.40590 0.40946 0.42671 0.42782 Eigenvalues --- 0.43492 0.45340 0.45935 0.46121 0.46983 Eigenvalues --- 0.47156 0.47312 0.47500 0.48000 0.48358 Eigenvalues --- 0.48640 0.49419 0.50023 0.51901 0.52451 Eigenvalues --- 0.52772 0.53845 0.54684 0.55808 0.60083 Eigenvalues --- 0.66102 0.67682 1.31132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.94288196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69712 0.30288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.245319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926408 6.673968 2 9 0 -1.988314 10.819636 2.821648 3 9 0 2.368672 9.374716 -0.053936 4 8 0 1.084353 8.418096 4.470984 5 7 0 1.125714 11.198066 5.088921 6 7 0 2.144372 10.918909 5.933732 7 7 0 2.700524 12.625090 4.565938 8 7 0 -0.492540 7.381480 6.490037 9 7 0 3.769659 4.254656 11.989611 10 6 0 3.060461 11.797915 5.581524 11 6 0 1.478430 12.214587 4.284386 12 6 0 -0.101711 10.427972 5.116301 13 6 0 -0.055008 9.191328 4.180183 14 6 0 -1.351367 8.339598 4.374185 15 6 0 -1.369588 7.118403 3.444105 16 6 0 -1.478643 7.879719 5.803592 17 6 0 -2.193971 7.228412 8.034290 18 6 0 -0.874673 7.012488 7.765511 19 6 0 2.985526 4.722332 11.278242 20 6 0 0.120902 6.429462 8.682173 21 6 0 -0.114490 6.371055 10.060125 22 6 0 0.818261 5.809763 10.914036 23 6 0 2.013892 5.301554 10.396987 24 6 0 2.264328 5.361440 9.023464 25 6 0 1.322306 5.921910 8.177770 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179526 9.294243 1.966884 28 6 0 1.284283 9.733448 0.659010 29 6 0 0.321841 10.524104 0.058201 30 6 0 -0.789950 10.885389 0.808479 31 6 0 -0.892049 10.445712 2.114870 32 1 0 4.019581 11.849411 6.077664 33 1 0 0.822140 12.620294 3.528151 34 1 0 0.911352 7.972150 5.323304 35 1 0 -2.207662 8.975396 4.141065 36 1 0 -2.744250 7.002550 8.934881 37 1 0 -1.027548 6.781800 10.475312 38 1 0 0.628945 5.770609 11.980288 39 1 0 3.191513 4.967164 8.624184 40 1 0 1.510958 5.962922 7.112295 41 1 0 1.954242 8.676489 2.399695 42 1 0 0.442365 10.846428 -0.968787 43 1 0 -1.578157 11.502510 0.394389 44 1 0 -0.929887 11.080873 4.842134 45 1 0 -0.239427 10.104742 6.147355 46 1 0 -0.487792 6.499155 3.616964 47 1 0 -2.260866 6.514999 3.627500 48 1 0 -1.377772 7.428478 2.397893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918438 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647508 4.234263 4.799948 0.000000 5 N 5.482548 3.870517 5.596296 2.848120 0.000000 6 N 5.978619 5.174361 6.187650 3.085018 1.352515 7 N 7.666124 5.318591 5.658471 4.507751 2.188592 8 N 2.551342 5.245506 7.415059 2.763645 4.375865 9 N 9.341927 12.661152 13.161490 9.004158 10.140065 10 C 7.255865 5.836443 6.173238 4.069579 2.084640 11 C 6.630252 4.012954 5.261030 3.821447 1.343503 12 C 4.118059 2.996348 5.826104 2.421318 1.449264 13 C 4.045258 2.869612 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849365 15 C 3.697643 3.803867 5.594804 2.960660 5.057232 16 C 1.734487 4.218396 7.165716 2.938475 4.278417 17 C 1.718345 6.333310 9.531198 4.985970 5.954297 18 C 2.539999 6.338482 8.788809 4.082575 5.355813 19 C 8.187285 11.551198 12.265539 7.975706 9.148865 20 C 3.984752 7.620247 9.489288 4.755735 6.054807 21 C 4.699584 8.700381 10.838926 6.071746 7.039248 22 C 6.072197 9.922823 11.636540 6.956085 7.941051 23 C 6.758095 10.190811 11.222224 6.759762 7.983312 24 C 6.291537 9.291899 9.925546 5.608971 7.130447 25 C 4.977338 7.977215 8.987643 4.475246 6.116981 26 C 5.273802 2.369921 3.620821 2.360742 3.012518 27 C 6.427628 3.618378 2.346115 2.654658 3.657124 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836247 3.613973 2.350146 4.948672 5.138928 30 C 6.924451 2.343768 3.605938 4.797342 4.699970 31 C 5.611091 1.356890 4.059933 3.683567 3.671837 32 H 8.044541 6.910635 6.815140 4.792797 3.126712 33 H 6.809656 3.411769 5.075125 4.314645 2.133282 34 H 4.117658 4.772266 5.745057 0.977366 3.241515 35 H 2.847757 2.278200 6.220959 3.355115 4.117049 36 H 2.453565 7.246600 10.609806 6.048830 6.882615 37 H 4.423283 8.706650 11.363212 6.571874 7.290620 38 H 6.768758 10.780695 12.682223 7.975351 8.786068 39 H 7.115194 9.734036 9.767976 5.796389 7.455853 40 H 4.919356 7.364932 7.983162 3.631308 5.625761 41 H 6.569715 4.507202 2.584488 2.261353 3.778458 42 H 8.867839 4.502923 2.591051 5.991665 6.106262 43 H 7.360827 2.554630 4.506214 5.763783 5.426070 44 H 4.183527 2.295838 6.145158 3.359359 2.073677 45 H 3.538842 3.824918 6.766915 2.721651 2.044321 46 H 4.193390 4.642267 5.468432 2.623609 5.181681 47 H 3.433312 4.387890 6.569899 3.940017 5.961190 48 H 4.592839 3.471640 4.882126 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447042 6.433759 0.000000 9 N 9.150274 11.239134 7.628151 0.000000 10 C 1.317543 1.358377 5.740567 9.923069 0.000000 11 C 2.200591 1.319583 5.666440 11.312857 2.087823 12 C 2.440103 3.603158 3.364670 10.016972 3.477428 13 C 3.301022 4.419557 2.966885 9.999299 4.296999 14 C 4.615758 5.900850 2.476369 10.045217 5.734270 15 C 5.743693 6.938870 3.180585 10.374901 6.789088 16 C 4.730735 6.443273 1.300710 8.885527 6.000420 17 C 6.070695 8.069057 2.302828 7.749366 7.382782 18 C 5.265945 7.383806 1.381671 6.857002 6.569276 19 C 8.226111 10.372552 6.488060 1.157424 9.084167 20 C 5.639459 7.872969 2.467410 5.383526 6.861146 21 C 6.543131 8.787682 3.729532 4.825834 7.719391 22 C 7.257091 9.502102 4.874450 3.505135 8.325930 23 C 7.175817 9.386521 5.086507 2.591364 8.153938 24 C 6.359741 8.533488 4.254308 3.505570 7.342274 25 C 5.539089 7.738051 2.876187 4.826946 6.655006 26 C 4.021787 4.375265 4.426472 11.336547 4.656871 27 C 4.393899 4.490329 5.187810 11.513526 4.782458 28 C 5.474282 5.062748 6.533738 12.828749 5.625653 29 C 6.164362 5.512891 7.204708 13.912297 6.295215 30 C 5.905894 5.415576 6.681761 13.775862 6.200026 31 C 4.901783 4.864566 5.356417 12.552737 5.428488 32 H 2.098323 2.151024 6.363308 9.627767 1.081073 33 H 3.229524 2.146008 6.160059 12.258388 3.146860 34 H 3.252130 5.042280 1.918612 8.150419 4.395659 35 H 5.092259 6.131156 3.316607 10.936793 6.147736 36 H 6.945747 8.963604 3.345303 7.701513 8.242282 37 H 6.913949 9.108416 4.065497 5.629632 8.113100 38 H 8.084699 10.307663 5.830565 3.487447 9.120574 39 H 6.615007 8.680683 4.894461 3.488269 7.478912 40 H 5.133423 7.230731 2.532492 5.639868 6.228271 41 H 4.189751 4.565194 4.939098 10.715169 4.592499 42 H 7.109630 6.236673 8.277316 14.914504 7.118028 43 H 6.699413 6.080224 7.437632 14.682633 6.964942 44 H 3.266326 3.954842 4.073372 10.943921 4.121132 45 H 2.528043 4.182864 2.756384 9.188484 3.751835 46 H 5.641802 6.970867 3.005506 9.657375 6.672814 47 H 6.642233 7.926491 3.474462 10.554681 7.748802 48 H 6.090219 6.952532 4.187062 11.338883 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976894 2.526363 1.506948 2.481667 17 C 7.239492 4.809302 4.825178 3.916770 4.664923 18 C 6.687089 4.391049 4.274783 3.672812 4.350943 19 C 10.359501 8.947339 8.921839 8.919600 9.278032 20 C 7.392637 5.362190 5.284578 4.937100 5.489404 21 C 8.369195 6.395321 6.521595 6.142877 6.775361 22 C 9.241745 7.469131 7.585667 7.340095 7.892977 23 C 9.243411 7.657779 7.619668 7.538490 7.943012 24 C 8.369117 6.821569 6.595812 6.599884 6.886328 25 C 7.401392 5.630720 5.344791 5.240324 5.575434 26 C 3.313430 2.515640 1.525462 2.537342 2.997907 27 C 3.740130 3.584095 2.536407 3.621031 3.662573 28 C 4.397397 4.719194 3.806082 4.763612 4.651693 29 C 4.696389 5.076714 4.348454 5.118536 5.091570 30 C 4.358239 4.386369 3.844265 4.417069 4.633863 31 C 3.668091 3.103794 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221888 6.638351 7.639451 33 H 1.080373 2.860420 3.598937 4.874861 5.922968 34 H 4.404452 2.664621 1.930537 2.481077 3.076192 35 H 4.909193 2.737900 2.163811 1.091708 2.153264 36 H 8.162320 5.770449 5.884720 4.952552 5.661426 37 H 8.609452 6.547575 6.810308 6.305184 7.047564 38 H 10.073400 8.327016 8.544632 8.268866 8.870011 39 H 8.619376 7.278117 6.937767 7.076268 7.229432 40 H 6.861592 5.149889 4.633804 4.619388 4.805029 41 H 4.036904 3.830742 2.733548 3.865121 3.816579 42 H 5.526401 6.123677 5.431264 6.168388 6.054334 43 H 4.998185 5.062705 4.689753 5.088637 5.344592 44 H 2.719629 1.089644 2.184943 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183664 46 H 6.080924 4.222874 2.784297 2.169418 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933608 3.763208 2.452062 2.418972 25 C 4.161136 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254428 5.761673 10.287680 6.766971 27 C 4.877199 7.243035 6.561266 10.529264 7.377178 28 C 6.126728 8.530429 7.909935 11.864806 8.754481 29 C 6.576020 8.989377 8.553697 12.909110 9.548789 30 C 5.870221 8.219312 7.962841 12.722163 9.092854 31 C 4.531565 6.861891 6.611888 11.478678 7.764393 32 H 6.787049 7.986879 7.085081 8.883161 7.166520 33 H 5.739711 7.646869 7.230621 11.274837 8.085919 34 H 2.439528 4.188750 3.174148 7.093998 3.779775 35 H 2.120371 4.267241 4.332029 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644079 2.673056 3.401434 39 H 6.184583 5.870661 4.631904 2.673274 3.401518 40 H 3.784776 4.022193 2.686915 4.590047 2.148123 41 H 4.899598 7.145157 6.289964 9.773818 6.919523 42 H 7.639159 10.054635 9.629208 13.927022 10.618566 43 H 6.511067 8.775832 8.659597 13.610889 9.864583 44 H 3.387170 5.160351 5.010083 9.858245 6.122555 45 H 2.569933 3.956518 3.547393 8.105348 4.479155 46 H 2.769311 4.791203 4.198050 8.597454 5.102127 47 H 2.685091 4.464665 4.392285 9.448394 5.588368 48 H 3.436944 5.698700 5.407170 10.257788 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070349 9.025220 7.924638 6.718103 27 C 8.701727 9.608519 9.365061 8.151016 7.068813 28 C 10.081827 10.989907 10.723909 9.488891 8.429770 29 C 10.838667 11.845700 11.705921 10.526268 9.386614 30 C 10.316415 11.422373 11.444659 10.359952 9.132590 31 C 8.962952 10.091704 10.173511 9.140088 7.882062 32 H 7.934918 8.373547 8.096528 7.338421 6.842588 33 H 9.088286 10.046623 10.107677 9.217881 8.169301 34 H 5.104247 5.995070 5.838659 4.726260 3.538410 35 H 6.797002 8.065394 8.393760 7.543023 6.170854 36 H 2.929266 4.246326 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262982 9.055527 8.680463 7.413503 6.432200 42 H 11.915366 12.911652 12.743475 11.543384 10.425194 43 H 11.040861 12.198900 12.304741 11.266693 10.006838 44 H 7.076347 8.228524 8.539482 7.771644 6.543221 45 H 5.409787 6.502830 6.797605 6.086026 4.904863 46 H 6.455237 7.445018 7.325393 6.172423 4.940710 47 H 6.782796 7.941788 8.097652 7.136141 5.822013 48 H 7.837336 8.942455 8.944982 7.838095 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625056 5.611890 6.428139 7.187744 7.198975 33 H 3.166889 3.691599 4.096270 4.084712 3.606293 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762823 4.037545 4.989292 5.046451 4.094400 36 H 7.309000 8.318706 9.600882 10.029842 9.215972 37 H 8.331262 9.142039 10.507929 11.150870 10.504454 38 H 10.045621 10.629553 12.012698 12.838466 12.368652 39 H 8.148533 8.190931 9.476234 10.606163 10.581242 40 H 5.904583 6.138632 7.477509 8.484022 8.322437 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976227 4.040813 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319624 3.649004 4.727621 5.433279 5.217081 47 H 4.007772 4.724208 5.633687 5.956777 5.404699 48 H 2.671907 3.194780 3.927231 4.236242 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026261 4.983551 0.000000 35 H 2.828097 7.126636 4.779190 3.483166 0.000000 36 H 7.861206 8.798021 8.573851 5.229441 5.211595 37 H 9.129052 8.396040 9.261339 5.632003 6.806410 38 H 11.022544 9.126292 10.880906 7.017263 8.931429 39 H 9.437221 7.384835 9.494940 5.012473 8.081793 40 H 7.130505 6.481851 7.592178 2.756268 5.633059 41 H 3.363428 5.278306 4.255428 3.182955 4.521412 42 H 3.383810 7.965859 4.849050 6.933385 6.052602 43 H 2.132516 7.984650 4.102601 6.554029 4.562912 44 H 2.800506 5.158917 2.676933 3.644976 2.560711 45 H 4.099160 4.603029 3.783538 2.559551 3.028956 46 H 4.242053 7.415975 6.260364 2.653095 3.060131 47 H 4.428567 8.596701 6.840280 3.880980 2.513987 48 H 3.069157 7.887762 5.750831 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814562 10.098927 7.350796 5.456056 42 H 11.091103 12.233120 13.909611 11.582256 9.502337 43 H 9.723653 11.145101 13.113316 11.540799 9.239044 44 H 6.056006 7.086907 9.032281 8.286572 6.107764 45 H 4.864981 5.513101 7.318598 6.655880 4.598873 46 H 5.798728 6.885358 8.468947 6.399729 4.062005 47 H 5.351604 6.963102 8.869848 7.555864 5.164809 48 H 6.691853 8.110829 9.929640 8.105748 5.719984 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975353 4.514474 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490854 6.386946 6.050409 4.763258 4.411895 47 H 4.893535 6.869831 5.982839 4.908568 4.829300 48 H 3.558069 5.131258 4.544438 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456108231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000021 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000107 0.000000795 0.000000305 2 9 0.000000287 0.000001133 0.000000671 3 9 -0.000000420 0.000000409 -0.000000069 4 8 -0.000000147 -0.000000071 -0.000000094 5 7 0.000000663 -0.000000096 0.000000296 6 7 0.000000878 -0.000000656 0.000000260 7 7 0.000000932 -0.000000496 0.000000486 8 7 -0.000000199 -0.000000053 -0.000000163 9 7 -0.000000567 -0.000002175 -0.000001255 10 6 0.000000967 -0.000000852 0.000000266 11 6 0.000001056 -0.000000079 0.000000462 12 6 0.000000447 0.000000097 0.000000401 13 6 0.000000137 0.000000410 0.000000202 14 6 -0.000000222 0.000000525 0.000000206 15 6 -0.000000614 0.000000885 -0.000000041 16 6 -0.000000301 0.000000590 0.000000055 17 6 -0.000000128 0.000000373 0.000000092 18 6 -0.000000181 -0.000000080 -0.000000104 19 6 -0.000000211 -0.000001852 -0.000000809 20 6 -0.000000193 -0.000000502 -0.000000317 21 6 -0.000000066 -0.000000652 -0.000000325 22 6 -0.000000196 -0.000001118 -0.000000541 23 6 -0.000000456 -0.000001341 -0.000000802 24 6 -0.000000501 -0.000001168 -0.000000874 25 6 -0.000000396 -0.000000787 -0.000000582 26 6 -0.000000045 0.000000580 0.000000269 27 6 -0.000000142 0.000000397 0.000000012 28 6 -0.000000204 0.000000579 0.000000098 29 6 -0.000000114 0.000000966 0.000000372 30 6 0.000000161 0.000001109 0.000000519 31 6 0.000000235 0.000000935 0.000000442 32 1 0.000001035 -0.000001167 0.000000150 33 1 0.000000969 0.000000182 0.000000688 34 1 -0.000000166 -0.000000112 -0.000000192 35 1 -0.000000043 0.000000963 0.000000378 36 1 -0.000000013 0.000000277 0.000000101 37 1 0.000000077 -0.000000497 -0.000000143 38 1 -0.000000032 -0.000001270 -0.000000521 39 1 -0.000000647 -0.000001403 -0.000000964 40 1 -0.000000542 -0.000000611 -0.000000595 41 1 -0.000000303 0.000000097 -0.000000146 42 1 -0.000000094 0.000001093 0.000000411 43 1 0.000000256 0.000001424 0.000000747 44 1 0.000000673 0.000000484 0.000000600 45 1 0.000000556 0.000000066 0.000000356 46 1 -0.000000817 0.000000570 -0.000000270 47 1 -0.000000799 0.000001075 -0.000000049 48 1 -0.000000677 0.000001028 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002175 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 0.000000279 RMS 0.000000062 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= 1.68D-11 DEPred=-7.25D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00279 0.00311 0.00439 0.00601 Eigenvalues --- 0.00853 0.01013 0.01269 0.01579 0.01666 Eigenvalues --- 0.01841 0.01964 0.02051 0.02126 0.02133 Eigenvalues --- 0.02177 0.02190 0.02219 0.02227 0.02234 Eigenvalues --- 0.02239 0.02242 0.02263 0.02265 0.02284 Eigenvalues --- 0.02296 0.02301 0.02329 0.02359 0.02461 Eigenvalues --- 0.02520 0.02725 0.02864 0.03384 0.04353 Eigenvalues --- 0.04768 0.04953 0.05173 0.05450 0.05539 Eigenvalues --- 0.05617 0.05996 0.06761 0.07066 0.07259 Eigenvalues --- 0.07703 0.08363 0.08529 0.09596 0.12763 Eigenvalues --- 0.15161 0.15541 0.15852 0.15974 0.15994 Eigenvalues --- 0.15998 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16024 0.16128 0.16279 0.17433 0.17617 Eigenvalues --- 0.18826 0.19488 0.21077 0.21997 0.22044 Eigenvalues --- 0.22674 0.23061 0.23137 0.23436 0.23683 Eigenvalues --- 0.24149 0.24424 0.24813 0.24962 0.24995 Eigenvalues --- 0.25056 0.25329 0.25798 0.26394 0.27094 Eigenvalues --- 0.28556 0.29416 0.29619 0.30375 0.31323 Eigenvalues --- 0.32965 0.33154 0.34040 0.34574 0.34689 Eigenvalues --- 0.34706 0.34905 0.34959 0.35098 0.35503 Eigenvalues --- 0.35534 0.35570 0.35598 0.35618 0.35733 Eigenvalues --- 0.35911 0.35996 0.36100 0.36320 0.37470 Eigenvalues --- 0.39200 0.40600 0.41036 0.42711 0.42784 Eigenvalues --- 0.43482 0.45222 0.45920 0.46120 0.46962 Eigenvalues --- 0.47192 0.47328 0.47485 0.48084 0.48354 Eigenvalues --- 0.48641 0.49385 0.50121 0.51940 0.52417 Eigenvalues --- 0.52764 0.53832 0.54553 0.55767 0.60076 Eigenvalues --- 0.65763 0.67597 1.31061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.89177514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60584583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 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D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000227 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.893146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926482 6.673999 2 9 0 -1.988322 10.819606 2.821626 3 9 0 2.368700 9.374719 -0.053919 4 8 0 1.084365 8.418121 4.471002 5 7 0 1.125692 11.198104 5.088905 6 7 0 2.144360 10.918967 5.933710 7 7 0 2.700475 12.625155 4.565911 8 7 0 -0.492533 7.381480 6.490045 9 7 0 3.769625 4.254536 11.989583 10 6 0 3.060432 11.797987 5.581495 11 6 0 1.478387 12.214630 4.284366 12 6 0 -0.101720 10.427991 5.116294 13 6 0 -0.055001 9.191339 4.180188 14 6 0 -1.351353 8.339598 4.374194 15 6 0 -1.369556 7.118391 3.444130 16 6 0 -1.478630 7.879739 5.803606 17 6 0 -2.193951 7.228478 8.034320 18 6 0 -0.874662 7.012512 7.765527 19 6 0 2.985501 4.722239 11.278223 20 6 0 0.120905 6.429459 8.682181 21 6 0 -0.114478 6.371056 10.060135 22 6 0 0.818264 5.809735 10.914037 23 6 0 2.013877 5.301494 10.396977 24 6 0 2.264305 5.361377 9.023452 25 6 0 1.322292 5.921876 8.177767 26 6 0 0.070376 9.649147 2.730455 27 6 0 1.179545 9.294250 1.966895 28 6 0 1.284301 9.733442 0.659016 29 6 0 0.321850 10.524076 0.058193 30 6 0 -0.789950 10.885352 0.808461 31 6 0 -0.892049 10.445689 2.114857 32 1 0 4.019554 11.849501 6.077630 33 1 0 0.822086 12.620325 3.528134 34 1 0 0.911362 7.972170 5.323318 35 1 0 -2.207654 8.975385 4.141060 36 1 0 -2.744226 7.002639 8.934919 37 1 0 -1.027521 6.781824 10.475330 38 1 0 0.628954 5.770582 11.980290 39 1 0 3.191475 4.967076 8.624165 40 1 0 1.510936 5.962887 7.112291 41 1 0 1.954268 8.676513 2.399717 42 1 0 0.442374 10.846389 -0.968798 43 1 0 -1.578165 11.502456 0.394360 44 1 0 -0.929907 11.080877 4.842121 45 1 0 -0.239431 10.104770 6.147351 46 1 0 -0.487755 6.499154 3.617002 47 1 0 -2.260829 6.514982 3.627526 48 1 0 -1.377736 7.428453 2.397913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918413 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482506 3.870517 5.596288 2.848126 0.000000 6 N 5.978586 5.174360 6.187628 3.085018 1.352516 7 N 7.666080 5.318586 5.658466 4.507766 2.188592 8 N 2.551342 5.245512 7.415061 2.763651 4.375896 9 N 9.341927 12.661183 13.161490 9.004173 10.140162 10 C 7.255829 5.836440 6.173218 4.069586 2.084640 11 C 6.630206 4.012951 5.261034 3.821462 1.343503 12 C 4.118017 2.996353 5.826102 2.421318 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994434 5.875241 2.438906 3.849366 15 C 3.697670 3.803863 5.594811 2.960657 5.057233 16 C 1.734487 4.218390 7.165718 2.938475 4.278416 17 C 1.718345 6.333298 9.531198 4.985964 5.954278 18 C 2.539999 6.338483 8.788809 4.082575 5.355830 19 C 8.187285 11.551227 12.265539 7.975720 9.148955 20 C 3.984752 7.620258 9.489288 4.755739 6.054850 21 C 4.699585 8.700397 10.838923 6.071746 7.039286 22 C 6.072198 9.922845 11.636538 6.956089 7.941108 23 C 6.758094 10.190835 11.222224 6.759774 7.983391 24 C 6.291536 9.291919 9.925547 5.608987 7.130532 25 C 4.977337 7.977229 8.987644 4.475260 6.117051 26 C 5.273790 2.369921 3.620821 2.360742 3.012514 27 C 6.427625 3.618378 2.346115 2.654659 3.657117 28 C 7.590385 4.070221 1.346432 4.037484 4.668437 29 C 7.836239 3.613972 2.350146 4.948673 5.138924 30 C 6.924437 2.343768 3.605937 4.797342 4.699967 31 C 5.611075 1.356890 4.059933 3.683567 3.671834 32 H 8.044509 6.910631 6.815113 4.792802 3.126712 33 H 6.809605 3.411765 5.075144 4.314663 2.133282 34 H 4.117648 4.772266 5.745055 0.977366 3.241534 35 H 2.847754 2.278194 6.220959 3.355115 4.117048 36 H 2.453565 7.246584 10.609806 6.048823 6.882589 37 H 4.423285 8.706664 11.363208 6.571870 7.290640 38 H 6.768759 10.780720 12.682220 7.975353 8.786122 39 H 7.115193 9.734057 9.767979 5.796411 7.455953 40 H 4.919354 7.364940 7.983165 3.631328 5.625834 41 H 6.569715 4.507202 2.584488 2.261353 3.778451 42 H 8.867832 4.502923 2.591051 5.991666 6.106258 43 H 7.360810 2.554630 4.506213 5.763784 5.426069 44 H 4.183473 2.295846 6.145160 3.359359 2.073676 45 H 3.538798 3.824927 6.766911 2.721648 2.044322 46 H 4.193417 4.642266 5.468443 2.623607 5.181683 47 H 3.433356 4.387884 6.569907 3.940015 5.961191 48 H 4.592863 3.471638 4.882132 3.367356 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447081 6.433795 0.000000 9 N 9.150395 11.239273 7.628151 0.000000 10 C 1.317543 1.358377 5.740606 9.923215 0.000000 11 C 2.200591 1.319582 5.666471 11.312969 2.087823 12 C 2.440103 3.603158 3.364693 10.017034 3.477429 13 C 3.301019 4.419561 2.966895 9.999322 4.296998 14 C 4.615760 5.900852 2.476366 10.045214 5.734272 15 C 5.743691 6.938875 3.180564 10.374855 6.789090 16 C 4.730739 6.443274 1.300711 8.885527 6.000424 17 C 6.070684 8.069039 2.302828 7.749366 7.382770 18 C 5.265970 7.383828 1.381671 6.857002 6.569302 19 C 8.226224 10.372678 6.488060 1.157424 9.084301 20 C 5.639515 7.873023 2.467409 5.383526 6.861207 21 C 6.543181 8.787731 3.729534 4.825835 7.719446 22 C 7.257164 9.502177 4.874451 3.505135 8.326012 23 C 7.175917 9.386627 5.086507 2.591364 8.154052 24 C 6.359850 8.533603 4.254306 3.505570 7.342399 25 C 5.539179 7.738142 2.876185 4.826946 6.655106 26 C 4.021777 4.375264 4.426477 11.336566 4.656863 27 C 4.393882 4.490327 5.187814 11.513536 4.782444 28 C 5.474264 5.062743 6.533740 12.828757 5.625636 29 C 6.164348 5.512886 7.204710 13.912310 6.295201 30 C 5.905886 5.415571 6.681764 13.775882 6.200016 31 C 4.901776 4.864562 5.356422 12.552761 5.428480 32 H 2.098323 2.151024 6.363350 9.627936 1.081073 33 H 3.229524 2.146008 6.160084 12.258489 3.146860 34 H 3.252149 5.042307 1.918616 8.150433 4.395683 35 H 5.092262 6.131154 3.316610 10.936800 6.147737 36 H 6.945729 8.963576 3.345303 7.701513 8.242261 37 H 6.913977 9.108441 4.065500 5.629632 8.113129 38 H 8.084766 10.307734 5.830567 3.487448 9.120650 39 H 6.615134 8.680822 4.894459 3.488268 7.479061 40 H 5.133518 7.230828 2.532486 5.639868 6.228376 41 H 4.189730 4.565193 4.939102 10.715173 4.592484 42 H 7.109616 6.236667 8.277317 14.914515 7.118013 43 H 6.699407 6.080218 7.437635 14.682657 6.964933 44 H 3.266328 3.954840 4.073388 10.943983 4.121132 45 H 2.528046 4.182863 2.756412 9.188550 3.751836 46 H 5.641800 6.970876 3.005478 9.657314 6.672817 47 H 6.642233 7.926495 3.474436 10.554620 7.748804 48 H 6.090214 6.952534 4.187044 11.338836 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976889 2.526361 1.506947 2.481668 17 C 7.239470 4.809281 4.825169 3.916769 4.664932 18 C 6.687104 4.391056 4.274785 3.672811 4.350931 19 C 10.359602 8.947397 8.921861 8.919597 9.277989 20 C 7.392681 5.362217 5.284587 4.937098 5.489379 21 C 8.369235 6.395346 6.521603 6.142878 6.775341 22 C 9.241806 7.469169 7.585681 7.340095 7.892949 23 C 9.243497 7.657829 7.619686 7.538486 7.942973 24 C 8.369210 6.821623 6.595832 6.599878 6.886282 25 C 7.401466 5.630764 5.344807 5.240318 5.575393 26 C 3.313432 2.515640 1.525462 2.537343 2.997909 27 C 3.740134 3.584093 2.536407 3.621034 3.662580 28 C 4.397400 4.719193 3.806082 4.763614 4.651699 29 C 4.696391 5.076715 4.348454 5.118536 5.091572 30 C 4.358239 4.386372 3.844265 4.417067 4.633862 31 C 3.668091 3.103797 2.557271 3.122688 3.614676 32 H 3.131557 4.464276 5.221887 6.638355 7.639452 33 H 1.080373 2.860419 3.598944 4.874862 5.922975 34 H 4.404476 2.664630 1.930538 2.481072 3.076178 35 H 4.909190 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770422 5.884710 4.952552 5.661439 37 H 8.609471 6.547588 6.810313 6.305187 7.047555 38 H 10.073457 8.327051 8.544645 8.268867 8.869987 39 H 8.619488 7.278178 6.937790 7.076259 7.229379 40 H 6.861671 5.149934 4.633821 4.619376 4.804980 41 H 4.036909 3.830738 2.733548 3.865126 3.816588 42 H 5.526403 6.123678 5.431264 6.168388 6.054336 43 H 4.998184 5.062709 4.689753 5.088633 5.344589 44 H 2.719626 1.089644 2.184942 2.812683 4.224804 45 H 3.297442 1.089273 2.176718 2.737935 4.183664 46 H 6.080934 4.222873 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542483 4.933608 3.763208 2.452063 2.418972 25 C 4.161133 3.753898 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761675 10.287697 6.766977 27 C 4.877200 7.243033 6.561267 10.529272 7.377181 28 C 6.126729 8.530427 7.909935 11.864812 8.754482 29 C 6.576019 8.989372 8.553697 12.909121 9.548792 30 C 5.870218 8.219305 7.962841 12.722181 9.092860 31 C 4.531561 6.861882 6.611889 11.478699 7.764401 32 H 6.787056 7.986872 7.085112 8.883315 7.166589 33 H 5.739706 7.646843 7.230631 11.274928 8.085955 34 H 2.439525 4.188744 3.174147 7.094011 3.779780 35 H 2.120371 4.267240 4.332032 9.797816 5.703131 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820157 2.742004 2.723896 4.581580 2.158339 38 H 6.858708 5.066057 4.644080 2.673057 3.401434 39 H 6.184580 5.870661 4.631904 2.673274 3.401518 40 H 3.784770 4.022194 2.686914 4.590047 2.148122 41 H 4.899602 7.145157 6.289965 9.773821 6.919525 42 H 7.639157 10.054631 9.629207 13.927032 10.618568 43 H 6.511062 8.775823 8.659597 13.610909 9.864589 44 H 3.387158 5.160322 5.010085 9.858301 6.122578 45 H 2.569930 3.956495 3.547404 8.105410 4.479187 46 H 2.769311 4.791211 4.198034 8.597397 5.102094 47 H 2.685093 4.464681 4.392272 9.448337 5.588337 48 H 3.436944 5.698708 5.407159 10.257745 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031454 9.070360 9.025234 7.924652 6.718113 27 C 8.701729 9.608522 9.365068 8.151024 7.068819 28 C 10.081828 10.989909 10.723914 9.488896 8.429774 29 C 10.838671 11.845707 11.705929 10.526275 9.386619 30 C 10.316423 11.422386 11.444674 10.359963 9.132597 31 C 8.962962 10.091719 10.173528 9.140103 7.882072 32 H 7.934981 8.373640 8.096660 7.338563 6.842699 33 H 9.088320 10.046676 10.107753 9.217963 8.169364 34 H 5.104248 5.995075 5.838670 4.726276 3.538424 35 H 6.797011 8.065403 8.393765 7.543024 6.170853 36 H 2.929264 4.246324 5.260328 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262980 9.055526 8.680466 7.413509 6.432206 42 H 11.915370 12.911658 12.743482 11.543389 10.425197 43 H 11.040872 12.198916 12.304757 11.266706 10.006845 44 H 7.076370 8.228560 8.539530 7.771692 6.543258 45 H 5.409816 6.502871 6.797660 6.086084 4.904913 46 H 6.455207 7.444978 7.325341 6.172364 4.940657 47 H 6.782772 7.941752 8.097601 7.136082 5.821960 48 H 7.837318 8.942428 8.944944 7.838050 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625046 5.611872 6.428117 7.187725 7.198962 33 H 3.166901 3.691615 4.096288 4.084727 3.606302 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037547 4.989292 5.046448 4.094395 36 H 7.308992 8.318703 9.600879 10.029836 9.215963 37 H 8.331266 9.142039 10.507929 11.150874 10.504462 38 H 10.045632 10.629556 12.012700 12.838474 12.368667 39 H 8.148549 8.190942 9.476241 10.606171 10.581255 40 H 5.904593 6.138640 7.477514 8.484025 8.322440 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921043 4.976233 4.040820 45 H 3.461034 4.488502 5.708018 6.129332 5.423664 46 H 3.319628 3.649014 4.727630 5.433284 5.217083 47 H 4.007774 4.724214 5.633692 5.956778 5.404697 48 H 2.671909 3.194786 3.927236 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465145 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026285 4.983573 0.000000 35 H 2.828093 7.126638 4.779184 3.483164 0.000000 36 H 7.861196 8.798005 8.573815 5.229434 5.211595 37 H 9.129061 8.396075 9.261353 5.631999 6.806423 38 H 11.022560 9.126380 10.880957 7.017266 8.931441 39 H 9.437237 7.385007 9.495038 5.012494 8.081791 40 H 7.130512 6.481968 7.592245 2.756290 5.633052 41 H 3.363428 5.278286 4.255445 3.182954 4.521415 42 H 3.383810 7.965839 4.849065 6.933383 6.052599 43 H 2.132516 7.984639 4.102607 6.554029 4.562906 44 H 2.800512 5.158917 2.676927 3.644981 2.560708 45 H 4.099164 4.603032 3.783535 2.559558 3.028963 46 H 4.242055 7.415978 6.260377 2.653077 3.060131 47 H 4.428565 8.596704 6.840283 3.880967 2.513986 48 H 3.069157 7.887757 5.750840 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708566 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292371 4.950988 2.470144 0.000000 41 H 8.221105 8.814558 10.098924 7.350806 5.456067 42 H 11.091097 12.233124 13.909619 11.582262 9.502337 43 H 9.723642 11.145112 13.113334 11.540812 9.239046 44 H 6.055970 7.086919 9.032316 8.286628 6.107800 45 H 4.864951 5.513116 7.318637 6.655946 4.598923 46 H 5.798741 6.885340 8.468910 6.399662 4.061945 47 H 5.351626 6.963093 8.869817 7.555794 5.164747 48 H 6.691865 8.110822 9.929617 8.105694 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975359 4.514482 0.000000 45 H 4.571323 7.187102 6.069814 1.770076 0.000000 46 H 3.490867 6.386952 6.050408 4.763255 4.411893 47 H 4.893545 6.869832 5.982833 4.908564 4.829301 48 H 3.558076 5.131260 4.544436 4.417568 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724517 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4444596065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000054 0.000019 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3097 757. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 0.000000703 0.000000268 2 9 0.000000335 0.000001184 0.000000720 3 9 -0.000000436 0.000000386 -0.000000057 4 8 -0.000000125 0.000000045 -0.000000120 5 7 0.000000777 -0.000000381 0.000000499 6 7 0.000000610 -0.000000588 0.000000179 7 7 0.000001230 -0.000000621 0.000000509 8 7 -0.000000149 0.000000102 -0.000000116 9 7 -0.000000386 -0.000002143 -0.000001103 10 6 0.000001012 -0.000000617 0.000000159 11 6 0.000000846 -0.000000090 0.000000486 12 6 0.000000561 0.000000399 0.000000377 13 6 -0.000000057 0.000000119 0.000000175 14 6 -0.000000132 0.000000921 0.000000127 15 6 -0.000000732 0.000000771 -0.000000066 16 6 -0.000000164 0.000000367 0.000000128 17 6 -0.000000024 0.000000176 0.000000066 18 6 -0.000000188 -0.000000008 -0.000000081 19 6 -0.000000524 -0.000001800 -0.000001050 20 6 -0.000000249 -0.000000518 -0.000000409 21 6 -0.000000090 -0.000000729 -0.000000262 22 6 -0.000000240 -0.000001042 -0.000000481 23 6 -0.000000252 -0.000001379 -0.000000807 24 6 -0.000000470 -0.000001231 -0.000000798 25 6 -0.000000477 -0.000000724 -0.000000592 26 6 0.000000065 0.000000551 0.000000191 27 6 -0.000000268 0.000000358 0.000000116 28 6 -0.000000170 0.000000595 -0.000000047 29 6 -0.000000021 0.000000934 0.000000409 30 6 0.000000081 0.000001169 0.000000614 31 6 0.000000196 0.000000950 0.000000369 32 1 0.000001024 -0.000001215 0.000000167 33 1 0.000000949 0.000000207 0.000000649 34 1 -0.000000181 -0.000000179 -0.000000165 35 1 0.000000017 0.000000951 0.000000400 36 1 -0.000000052 0.000000300 0.000000087 37 1 0.000000119 -0.000000489 -0.000000152 38 1 -0.000000019 -0.000001224 -0.000000521 39 1 -0.000000650 -0.000001372 -0.000000968 40 1 -0.000000536 -0.000000646 -0.000000578 41 1 -0.000000325 0.000000040 -0.000000157 42 1 -0.000000076 0.000001111 0.000000385 43 1 0.000000279 0.000001465 0.000000762 44 1 0.000000670 0.000000466 0.000000647 45 1 0.000000525 0.000000005 0.000000320 46 1 -0.000000775 0.000000568 -0.000000239 47 1 -0.000000770 0.000001102 -0.000000050 48 1 -0.000000684 0.000001049 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 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 0.000000186 RMS 0.000000042 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= -2.96D-11 DEPred=-2.89D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00294 0.00305 0.00438 0.00669 Eigenvalues --- 0.00851 0.01018 0.01291 0.01592 0.01658 Eigenvalues --- 0.01843 0.01957 0.02064 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02219 0.02227 0.02235 Eigenvalues --- 0.02237 0.02239 0.02262 0.02265 0.02284 Eigenvalues --- 0.02297 0.02302 0.02326 0.02360 0.02474 Eigenvalues --- 0.02520 0.02678 0.02842 0.03350 0.04381 Eigenvalues --- 0.04765 0.04957 0.05173 0.05454 0.05538 Eigenvalues --- 0.05613 0.05995 0.06741 0.07077 0.07337 Eigenvalues --- 0.07656 0.08344 0.08558 0.09597 0.12761 Eigenvalues --- 0.15100 0.15608 0.15843 0.15975 0.15987 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16026 0.16133 0.16266 0.17393 0.17547 Eigenvalues --- 0.18758 0.19432 0.21233 0.22025 0.22059 Eigenvalues --- 0.22719 0.23063 0.23230 0.23452 0.23693 Eigenvalues --- 0.24149 0.24406 0.24817 0.24969 0.24997 Eigenvalues --- 0.25048 0.25299 0.25807 0.26430 0.26890 Eigenvalues --- 0.28598 0.29406 0.29601 0.30345 0.31370 Eigenvalues --- 0.32989 0.33098 0.34033 0.34579 0.34668 Eigenvalues --- 0.34709 0.34905 0.34948 0.35139 0.35501 Eigenvalues --- 0.35535 0.35571 0.35596 0.35618 0.35724 Eigenvalues --- 0.35918 0.35992 0.36102 0.36315 0.37486 Eigenvalues --- 0.39213 0.40559 0.41059 0.42720 0.42794 Eigenvalues --- 0.43486 0.45139 0.45886 0.46116 0.46967 Eigenvalues --- 0.47157 0.47334 0.47525 0.48121 0.48297 Eigenvalues --- 0.48632 0.49341 0.50171 0.51932 0.52425 Eigenvalues --- 0.52767 0.53778 0.54453 0.55717 0.60120 Eigenvalues --- 0.65478 0.67577 1.31078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.01972499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34219136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27259 D6 -0.83468 0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 -0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 -0.00000 0.00000 0.00000 0.00000 0.03444 D14 -1.55817 -0.00000 0.00000 -0.00001 -0.00001 -1.55818 D15 2.58270 -0.00000 0.00000 -0.00001 -0.00001 2.58268 D16 0.54316 -0.00000 0.00000 -0.00001 -0.00001 0.54315 D17 1.55404 -0.00000 0.00000 -0.00002 -0.00002 1.55403 D18 -0.58828 -0.00000 0.00000 -0.00002 -0.00002 -0.58829 D19 -2.62782 -0.00000 0.00000 -0.00002 -0.00002 -2.62783 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12023 D28 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D29 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-0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000032 0.000004 NO Predicted change in Energy=-1.436340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978206 7.926428 6.673977 2 9 0 -1.988317 10.819627 2.821641 3 9 0 2.368680 9.374717 -0.053931 4 8 0 1.084356 8.418105 4.470991 5 7 0 1.125706 11.198077 5.088919 6 7 0 2.144360 10.918930 5.933737 7 7 0 2.700515 12.625101 4.565933 8 7 0 -0.492538 7.381480 6.490039 9 7 0 3.769651 4.254621 11.989601 10 6 0 3.060449 11.797935 5.581526 11 6 0 1.478423 12.214593 4.284377 12 6 0 -0.101717 10.427979 5.116298 13 6 0 -0.055007 9.191332 4.180184 14 6 0 -1.351364 8.339599 4.374187 15 6 0 -1.369579 7.118401 3.444111 16 6 0 -1.478639 7.879724 5.803595 17 6 0 -2.193965 7.228431 8.034298 18 6 0 -0.874669 7.012495 7.765515 19 6 0 2.985521 4.722305 11.278235 20 6 0 0.120904 6.429462 8.682175 21 6 0 -0.114484 6.371059 10.060128 22 6 0 0.818265 5.809759 10.914036 23 6 0 2.013889 5.301537 10.396983 24 6 0 2.264322 5.361420 9.023459 25 6 0 1.322302 5.921898 8.177767 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179531 9.294245 1.966887 28 6 0 1.284288 9.733446 0.659011 29 6 0 0.321843 10.524096 0.058198 30 6 0 -0.789951 10.885378 0.808473 31 6 0 -0.892050 10.445705 2.114865 32 1 0 4.019566 11.849438 6.077671 33 1 0 0.822137 12.620293 3.528136 34 1 0 0.911354 7.972157 5.323308 35 1 0 -2.207661 8.975393 4.141064 36 1 0 -2.744242 7.002575 8.934892 37 1 0 -1.027536 6.781813 10.475317 38 1 0 0.628953 5.770607 11.980288 39 1 0 3.191501 4.967135 8.624176 40 1 0 1.510950 5.962909 7.112292 41 1 0 1.954249 8.676497 2.399702 42 1 0 0.442367 10.846416 -0.968790 43 1 0 -1.578160 11.502493 0.394379 44 1 0 -0.929895 11.080876 4.842127 45 1 0 -0.239434 10.104752 6.147353 46 1 0 -0.487782 6.499156 3.616974 47 1 0 -2.260856 6.514995 3.627506 48 1 0 -1.377763 7.428472 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647505 4.234263 4.799949 0.000000 5 N 5.482535 3.870518 5.596296 2.848120 0.000000 6 N 5.978604 5.174363 6.187655 3.085022 1.352516 7 N 7.666110 5.318593 5.658467 4.507748 2.188592 8 N 2.551342 5.245508 7.415059 2.763646 4.375872 9 N 9.341927 12.661162 13.161488 9.004161 10.140091 10 C 7.255850 5.836445 6.173241 4.069580 2.084640 11 C 6.630240 4.012956 5.261024 3.821443 1.343503 12 C 4.118047 2.996349 5.826104 2.421318 1.449264 13 C 4.045253 2.869612 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875238 2.438906 3.849365 15 C 3.697650 3.803865 5.594805 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278416 17 C 1.718345 6.333308 9.531197 4.985968 5.954289 18 C 2.539999 6.338483 8.788808 4.082574 5.355815 19 C 8.187285 11.551207 12.265537 7.975710 9.148889 20 C 3.984752 7.620251 9.489287 4.755735 6.054816 21 C 4.699585 8.700386 10.838923 6.071744 7.039254 22 C 6.072197 9.922830 11.636537 6.956084 7.941063 23 C 6.758094 10.190819 11.222222 6.759765 7.983332 24 C 6.291536 9.291906 9.925545 5.608976 7.130471 25 C 4.977338 7.977220 8.987642 4.475250 6.117000 26 C 5.273799 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654659 3.657124 28 C 7.590387 4.070221 1.346432 4.037484 4.668444 29 C 7.836245 3.613973 2.350146 4.948673 5.138930 30 C 6.924448 2.343768 3.605938 4.797342 4.699972 31 C 5.611087 1.356890 4.059933 3.683567 3.671838 32 H 8.044526 6.910637 6.815146 4.792799 3.126712 33 H 6.809646 3.411771 5.075112 4.314639 2.133282 34 H 4.117654 4.772266 5.745056 0.977366 3.241519 35 H 2.847756 2.278199 6.220959 3.355115 4.117048 36 H 2.453565 7.246596 10.609806 6.048827 6.882604 37 H 4.423285 8.706653 11.363208 6.571870 7.290619 38 H 6.768759 10.780702 12.682219 7.975349 8.786078 39 H 7.115193 9.734044 9.767976 5.796397 7.455883 40 H 4.919355 7.364936 7.983163 3.631315 5.625783 41 H 6.569714 4.507202 2.584488 2.261353 3.778457 42 H 8.867838 4.502923 2.591051 5.991666 6.106264 43 H 7.360824 2.554630 4.506214 5.763784 5.426073 44 H 4.183515 2.295839 6.145158 3.359359 2.073677 45 H 3.538828 3.824919 6.766914 2.721651 2.044321 46 H 4.193397 4.642266 5.468433 2.623610 5.181681 47 H 3.433324 4.387888 6.569900 3.940017 5.961190 48 H 4.592845 3.471638 4.882127 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447050 6.433764 0.000000 9 N 9.150305 11.239166 7.628151 0.000000 10 C 1.317543 1.358377 5.740573 9.923103 0.000000 11 C 2.200591 1.319583 5.666445 11.312884 2.087823 12 C 2.440103 3.603158 3.364677 10.016992 3.477428 13 C 3.301024 4.419556 2.966888 9.999306 4.296999 14 C 4.615759 5.900849 2.476368 10.045216 5.734270 15 C 5.743695 6.938869 3.180579 10.374889 6.789089 16 C 4.730733 6.443271 1.300710 8.885527 6.000418 17 C 6.070684 8.069048 2.302828 7.749366 7.382772 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226139 10.372580 6.488060 1.157424 9.084197 20 C 5.639468 7.872978 2.467410 5.383526 6.861155 21 C 6.543134 8.787687 3.729533 4.825835 7.719394 22 C 7.257102 9.502114 4.874450 3.505135 8.325941 23 C 7.175841 9.386543 5.086507 2.591364 8.153962 24 C 6.359771 8.533514 4.254308 3.505570 7.342305 25 C 5.539113 7.738071 2.876187 4.826946 6.655030 26 C 4.021791 4.375264 4.426473 11.336552 4.656874 27 C 4.393904 4.490327 5.187811 11.513528 4.782461 28 C 5.474288 5.062746 6.533738 12.828750 5.625657 29 C 6.164367 5.512892 7.204709 13.912299 6.295219 30 C 5.905899 5.415579 6.681762 13.775868 6.200031 31 C 4.901787 4.864568 5.356419 12.552744 5.428491 32 H 2.098323 2.151024 6.363314 9.627804 1.081073 33 H 3.229524 2.146008 6.160064 12.258413 3.146860 34 H 3.252137 5.042281 1.918612 8.150423 4.395664 35 H 5.092259 6.131156 3.316608 10.936795 6.147736 36 H 6.945733 8.963592 3.345303 7.701513 8.242268 37 H 6.913943 9.108414 4.065497 5.629632 8.113093 38 H 8.084706 10.307673 5.830566 3.487447 9.120582 39 H 6.615046 8.680718 4.894461 3.488268 7.478952 40 H 5.133453 7.230755 2.532491 5.639868 6.228300 41 H 4.189756 4.565188 4.939098 10.715169 4.592501 42 H 7.109636 6.236675 8.277316 14.914506 7.118033 43 H 6.699417 6.080228 7.437633 14.682640 6.964946 44 H 3.266326 3.954844 4.073380 10.943942 4.121132 45 H 2.528041 4.182864 2.756393 9.188507 3.751833 46 H 5.641805 6.970865 3.005498 9.657358 6.672815 47 H 6.642234 7.926490 3.474455 10.554664 7.748802 48 H 6.090222 6.952530 4.187057 11.338870 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544342 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976894 2.526363 1.506948 2.481667 17 C 7.239486 4.809296 4.825175 3.916770 4.664926 18 C 6.687091 4.391051 4.274783 3.672812 4.350941 19 C 10.359525 8.947358 8.921846 8.919600 9.278020 20 C 7.392646 5.362198 5.284580 4.937100 5.489397 21 C 8.369201 6.395327 6.521596 6.142877 6.775357 22 C 9.241757 7.469142 7.585671 7.340095 7.892970 23 C 9.243431 7.657795 7.619673 7.538489 7.943002 24 C 8.369140 6.821587 6.595818 6.599883 6.886315 25 C 7.401409 5.630735 5.344796 5.240323 5.575423 26 C 3.313427 2.515640 1.525462 2.537342 2.997907 27 C 3.740124 3.584095 2.536407 3.621032 3.662575 28 C 4.397392 4.719194 3.806082 4.763612 4.651694 29 C 4.696387 5.076714 4.348454 5.118536 5.091570 30 C 4.358239 4.386370 3.844264 4.417068 4.633862 31 C 3.668091 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639453 33 H 1.080373 2.860420 3.598933 4.874859 5.922963 34 H 4.404453 2.664625 1.930537 2.481076 3.076189 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162311 5.770441 5.884717 4.952552 5.661430 37 H 8.609452 6.547576 6.810308 6.305184 7.047563 38 H 10.073410 8.327025 8.544635 8.268866 8.870005 39 H 8.619405 7.278139 6.937775 7.076266 7.229417 40 H 6.861612 5.149906 4.633810 4.619385 4.805015 41 H 4.036897 3.830742 2.733548 3.865122 3.816581 42 H 5.526400 6.123677 5.431264 6.168388 6.054333 43 H 4.998187 5.062706 4.689753 5.088636 5.344590 44 H 2.719631 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761673 10.287685 6.766972 27 C 4.877199 7.243034 6.561265 10.529265 7.377178 28 C 6.126728 8.530428 7.909935 11.864807 8.754480 29 C 6.576020 8.989376 8.553696 12.909113 9.548789 30 C 5.870221 8.219311 7.962841 12.722168 9.092855 31 C 4.531564 6.861889 6.611889 11.478685 7.764395 32 H 6.787047 7.986868 7.085080 8.883194 7.166529 33 H 5.739710 7.646864 7.230624 11.274860 8.085927 34 H 2.439526 4.188747 3.174146 7.094002 3.779776 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673056 3.401434 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022193 2.686915 4.590047 2.148123 41 H 4.899598 7.145156 6.289963 9.773817 6.919522 42 H 7.639158 10.054634 9.629207 13.927024 10.618566 43 H 6.511066 8.775830 8.659598 13.610895 9.864584 44 H 3.387169 5.160345 5.010087 9.858265 6.122564 45 H 2.569932 3.956511 3.547397 8.105370 4.479165 46 H 2.769310 4.791206 4.198047 8.597439 5.102119 47 H 2.685091 4.464670 4.392282 9.448378 5.588360 48 H 3.436944 5.698703 5.407167 10.257776 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070351 9.025224 7.924642 6.718106 27 C 8.701726 9.608518 9.365062 8.151017 7.068814 28 C 10.081825 10.989906 10.723909 9.488891 8.429771 29 C 10.838667 11.845701 11.705922 10.526269 9.386615 30 C 10.316416 11.422376 11.444663 10.359956 9.132592 31 C 8.962954 10.091708 10.173516 9.140093 7.882066 32 H 7.934920 8.373558 8.096555 7.338455 6.842613 33 H 9.088294 10.046636 10.107696 9.217901 8.169316 34 H 5.104245 5.995070 5.838662 4.726265 3.538414 35 H 6.797004 8.065396 8.393761 7.543024 6.170854 36 H 2.929266 4.246325 5.260328 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262979 9.055525 8.680462 7.413504 6.432201 42 H 11.915366 12.911653 12.743476 11.543385 10.425194 43 H 11.040864 12.198904 12.304746 11.266697 10.006840 44 H 7.076355 8.228536 8.539499 7.771662 6.543236 45 H 5.409795 6.502842 6.797624 6.086047 4.904882 46 H 6.455230 7.445008 7.325379 6.172406 4.940695 47 H 6.782791 7.941779 8.097638 7.136124 5.821998 48 H 7.837332 8.942448 8.944972 7.838083 6.554922 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611894 6.428144 7.187750 7.198980 33 H 3.166883 3.691588 4.096260 4.084704 3.606290 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046451 4.094399 36 H 7.308998 8.318704 9.600881 10.029840 9.215970 37 H 8.331261 9.142037 10.507927 11.150869 10.504455 38 H 10.045623 10.629551 12.012696 12.838466 12.368655 39 H 8.148539 8.190934 9.476236 10.606165 10.581246 40 H 5.904587 6.138634 7.477511 8.484023 8.322439 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976227 4.040813 45 H 3.461033 4.488505 5.708020 6.129330 5.423660 46 H 3.319624 3.649005 4.727622 5.433279 5.217080 47 H 4.007772 4.724209 5.633688 5.956777 5.404698 48 H 2.671907 3.194782 3.927231 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026266 4.983549 0.000000 35 H 2.828096 7.126636 4.779189 3.483165 0.000000 36 H 7.861204 8.798005 8.573845 5.229437 5.211595 37 H 9.129053 8.396031 9.261342 5.631999 6.806413 38 H 11.022548 9.126299 10.880918 7.017261 8.931432 39 H 9.437227 7.384882 9.494964 5.012480 8.081793 40 H 7.130508 6.481884 7.592193 2.756276 5.633057 41 H 3.363428 5.278309 4.255417 3.182955 4.521413 42 H 3.383810 7.965866 4.849043 6.933384 6.052602 43 H 2.132515 7.984655 4.102601 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644978 2.560710 45 H 4.099160 4.603028 3.783540 2.559555 3.028954 46 H 4.242052 7.415978 6.260358 2.653091 3.060131 47 H 4.428566 8.596702 6.840276 3.880977 2.513987 48 H 3.069155 7.887765 5.750826 3.754155 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814558 10.098923 7.350799 5.456060 42 H 11.091101 12.233119 13.909612 11.582258 9.502337 43 H 9.723651 11.145103 13.113320 11.540803 9.239046 44 H 6.055999 7.086911 9.032292 8.286593 6.107779 45 H 4.864971 5.513103 7.318609 6.655905 4.598893 46 H 5.798733 6.885354 8.468938 6.399710 4.061988 47 H 5.351611 6.963102 8.869841 7.555844 5.164790 48 H 6.691857 8.110828 9.929634 8.105733 5.719970 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975353 4.514474 0.000000 45 H 4.571329 7.187101 6.069809 1.770076 0.000000 46 H 3.490856 6.386946 6.050407 4.763258 4.411895 47 H 4.893537 6.869830 5.982836 4.908567 4.829299 48 H 3.558071 5.131257 4.544435 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453935132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000041 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 568. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000073 0.000000841 0.000000333 2 9 0.000000217 0.000001136 0.000000672 3 9 -0.000000456 0.000000423 -0.000000038 4 8 -0.000000219 0.000000043 -0.000000168 5 7 0.000000718 -0.000000186 0.000000218 6 7 0.000000948 -0.000000756 0.000000270 7 7 0.000000771 -0.000000505 0.000000440 8 7 -0.000000136 -0.000000194 -0.000000218 9 7 -0.000000379 -0.000002326 -0.000001070 10 6 0.000000996 -0.000000802 0.000000305 11 6 0.000001063 0.000000103 0.000000444 12 6 0.000000430 0.000000241 0.000000413 13 6 0.000000226 0.000000238 0.000000304 14 6 -0.000000258 0.000000497 0.000000116 15 6 -0.000000635 0.000000803 -0.000000117 16 6 -0.000000346 0.000000744 0.000000113 17 6 -0.000000046 0.000000424 0.000000099 18 6 -0.000000247 -0.000000080 -0.000000034 19 6 -0.000000742 -0.000001496 -0.000001311 20 6 -0.000000214 -0.000000483 -0.000000393 21 6 -0.000000028 -0.000000642 -0.000000211 22 6 -0.000000018 -0.000001170 -0.000000579 23 6 -0.000000262 -0.000001461 -0.000000653 24 6 -0.000000518 -0.000001232 -0.000000638 25 6 -0.000000348 -0.000000836 -0.000000581 26 6 0.000000048 0.000000570 0.000000247 27 6 -0.000000208 0.000000430 0.000000052 28 6 -0.000000131 0.000000575 0.000000030 29 6 -0.000000109 0.000000936 0.000000411 30 6 0.000000104 0.000001136 0.000000498 31 6 0.000000296 0.000000920 0.000000418 32 1 0.000001040 -0.000001198 0.000000165 33 1 0.000001005 0.000000136 0.000000751 34 1 -0.000000183 -0.000000105 -0.000000188 35 1 -0.000000025 0.000000925 0.000000409 36 1 -0.000000031 0.000000286 0.000000098 37 1 0.000000076 -0.000000458 -0.000000143 38 1 -0.000000047 -0.000001223 -0.000000566 39 1 -0.000000700 -0.000001422 -0.000000994 40 1 -0.000000552 -0.000000643 -0.000000611 41 1 -0.000000297 0.000000101 -0.000000127 42 1 -0.000000085 0.000001094 0.000000394 43 1 0.000000243 0.000001421 0.000000743 44 1 0.000000703 0.000000435 0.000000636 45 1 0.000000532 0.000000074 0.000000359 46 1 -0.000000811 0.000000578 -0.000000263 47 1 -0.000000782 0.000001090 -0.000000050 48 1 -0.000000679 0.000001019 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000639 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 0.000000115 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= -1.32D-11 DEPred=-1.44D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00283 0.00400 0.00448 0.00628 Eigenvalues --- 0.00852 0.01018 0.01261 0.01547 0.01668 Eigenvalues --- 0.01839 0.01967 0.02098 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02219 0.02222 0.02232 Eigenvalues --- 0.02239 0.02243 0.02265 0.02266 0.02289 Eigenvalues --- 0.02291 0.02301 0.02323 0.02355 0.02466 Eigenvalues --- 0.02519 0.02765 0.02982 0.03411 0.04326 Eigenvalues --- 0.04747 0.05021 0.05175 0.05483 0.05539 Eigenvalues --- 0.05617 0.06031 0.06780 0.06967 0.07107 Eigenvalues --- 0.07402 0.08409 0.08556 0.09586 0.12793 Eigenvalues --- 0.15101 0.15540 0.15843 0.15975 0.15990 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16017 Eigenvalues --- 0.16023 0.16125 0.16272 0.17445 0.17541 Eigenvalues --- 0.18998 0.19534 0.20953 0.21896 0.22029 Eigenvalues --- 0.22476 0.23059 0.23216 0.23433 0.23692 Eigenvalues --- 0.24151 0.24398 0.24787 0.24954 0.25000 Eigenvalues --- 0.25041 0.25275 0.25800 0.26405 0.26778 Eigenvalues --- 0.28592 0.29485 0.29604 0.30346 0.31378 Eigenvalues --- 0.33031 0.33149 0.34045 0.34571 0.34668 Eigenvalues --- 0.34708 0.34943 0.34974 0.35180 0.35497 Eigenvalues --- 0.35538 0.35569 0.35596 0.35618 0.35724 Eigenvalues --- 0.35922 0.36014 0.36098 0.36331 0.37499 Eigenvalues --- 0.39304 0.40590 0.41034 0.42646 0.42798 Eigenvalues --- 0.43481 0.45197 0.45888 0.46116 0.46949 Eigenvalues --- 0.47170 0.47341 0.47458 0.48198 0.48283 Eigenvalues --- 0.48638 0.49173 0.50306 0.51932 0.52244 Eigenvalues --- 0.52789 0.53734 0.54513 0.55733 0.60097 Eigenvalues --- 0.65287 0.67540 1.31200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.95298487D-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= 2.50735084D-03 Quartic linear search produced a step of -0.29311. 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 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 -0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 -0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 -0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.652707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926442 6.673983 2 9 0 -1.988329 10.819607 2.821626 3 9 0 2.368695 9.374730 -0.053922 4 8 0 1.084360 8.418120 4.470996 5 7 0 1.125693 11.198088 5.088922 6 7 0 2.144334 10.918954 5.933761 7 7 0 2.700507 12.625109 4.565944 8 7 0 -0.492533 7.381482 6.490038 9 7 0 3.769642 4.254578 11.989587 10 6 0 3.060426 11.797957 5.581555 11 6 0 1.478422 12.214594 4.284373 12 6 0 -0.101728 10.427987 5.116293 13 6 0 -0.055007 9.191337 4.180184 14 6 0 -1.351360 8.339597 4.374186 15 6 0 -1.369569 7.118397 3.444113 16 6 0 -1.478635 7.879727 5.803596 17 6 0 -2.193955 7.228449 8.034305 18 6 0 -0.874661 7.012505 7.765517 19 6 0 2.985515 4.722274 11.278224 20 6 0 0.120911 6.429465 8.682174 21 6 0 -0.114460 6.371093 10.060132 22 6 0 0.818286 5.809783 10.914036 23 6 0 2.013888 5.301519 10.396976 24 6 0 2.264304 5.361371 9.023448 25 6 0 1.322288 5.921861 8.177759 26 6 0 0.070370 9.649149 2.730452 27 6 0 1.179539 9.294254 1.966891 28 6 0 1.284296 9.733451 0.659014 29 6 0 0.321845 10.524087 0.058193 30 6 0 -0.789956 10.885361 0.808462 31 6 0 -0.892055 10.445693 2.114856 32 1 0 4.019535 11.849470 6.077716 33 1 0 0.822147 12.620281 3.528115 34 1 0 0.911358 7.972171 5.323314 35 1 0 -2.207659 8.975388 4.141061 36 1 0 -2.744230 7.002598 8.934902 37 1 0 -1.027495 6.781880 10.475326 38 1 0 0.628987 5.770655 11.980293 39 1 0 3.191466 4.967053 8.624159 40 1 0 1.510922 5.962847 7.112281 41 1 0 1.954262 8.676516 2.399711 42 1 0 0.442369 10.846404 -0.968796 43 1 0 -1.578170 11.502466 0.394362 44 1 0 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6.333303 9.531197 4.985963 5.954274 18 C 2.539999 6.338481 8.788806 4.082571 5.355809 19 C 8.187283 11.551219 12.265536 7.975714 9.148911 20 C 3.984752 7.620254 9.489284 4.755733 6.054817 21 C 4.699586 8.700381 10.838910 6.071731 7.039231 22 C 6.072199 9.922829 11.636526 6.956075 7.941051 23 C 6.758093 10.190828 11.222220 6.759768 7.983349 24 C 6.291534 9.291922 9.925552 5.608992 7.130511 25 C 4.977335 7.977234 8.987650 4.475266 6.117037 26 C 5.273796 2.369921 3.620821 2.360742 3.012524 27 C 6.427627 3.618378 2.346115 2.654659 3.657124 28 C 7.590388 4.070221 1.346432 4.037485 4.668447 29 C 7.836244 3.613973 2.350146 4.948673 5.138938 30 C 6.924444 2.343768 3.605938 4.797342 4.699983 31 C 5.611083 1.356890 4.059933 3.683567 3.671848 32 H 8.044498 6.910656 6.815174 4.792803 3.126713 33 H 6.809642 3.411792 5.075077 4.314620 2.133282 34 H 4.117650 4.772266 5.745056 0.977366 3.241515 35 H 2.847755 2.278192 6.220963 3.355115 4.117047 36 H 2.453566 7.246591 10.609805 6.048822 6.882586 37 H 4.423288 8.706639 11.363188 6.571848 7.290573 38 H 6.768761 10.780697 12.682203 7.975335 8.786053 39 H 7.115190 9.734067 9.767992 5.796423 7.455946 40 H 4.919350 7.364957 7.983182 3.631350 5.625844 41 H 6.569716 4.507202 2.584488 2.261354 3.778452 42 H 8.867837 4.502923 2.591051 5.991666 6.106272 43 H 7.360819 2.554630 4.506213 5.763784 5.426086 44 H 4.183507 2.295843 6.145152 3.359359 2.073677 45 H 3.538807 3.824918 6.766914 2.721653 2.044320 46 H 4.193407 4.642257 5.468437 2.623615 5.181682 47 H 3.433337 4.387877 6.569908 3.940021 5.961190 48 H 4.592852 3.471625 4.882136 3.367366 5.264874 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447046 6.433760 0.000000 9 N 9.150332 11.239187 7.628152 0.000000 10 C 1.317543 1.358377 5.740567 9.923126 0.000000 11 C 2.200591 1.319582 5.666444 11.312907 2.087823 12 C 2.440102 3.603159 3.364683 10.017018 3.477428 13 C 3.301029 4.419554 2.966889 9.999316 4.297003 14 C 4.615759 5.900848 2.476367 10.045216 5.734270 15 C 5.743701 6.938869 3.180576 10.374877 6.789094 16 C 4.730724 6.443265 1.300711 8.885528 6.000409 17 C 6.070656 8.069029 2.302828 7.749364 7.382744 18 C 5.265929 7.383795 1.381671 6.857002 6.569259 19 C 8.226161 10.372596 6.488061 1.157424 9.084214 20 C 5.639462 7.872971 2.467410 5.383526 6.861144 21 C 6.543097 8.787653 3.729530 4.825835 7.719352 22 C 7.257078 9.502090 4.874449 3.505135 8.325910 23 C 7.175854 9.386552 5.086508 2.591364 8.153970 24 C 6.359818 8.533551 4.254311 3.505569 7.342348 25 C 5.539154 7.738103 2.876191 4.826946 6.655067 26 C 4.021805 4.375270 4.426473 11.336560 4.656888 27 C 4.393920 4.490325 5.187810 11.513531 4.782475 28 C 5.474307 5.062751 6.533737 12.828752 5.625677 29 C 6.164388 5.512908 7.204707 13.912304 6.295244 30 C 5.905918 5.415600 6.681761 13.775876 6.200055 31 C 4.901802 4.864585 5.356419 12.552754 5.428510 32 H 2.098323 2.151024 6.363307 9.627827 1.081073 33 H 3.229524 2.146008 6.160064 12.258435 3.146860 34 H 3.252139 5.042271 1.918611 8.150428 4.395660 35 H 5.092256 6.131157 3.316608 10.936798 6.147735 36 H 6.945700 8.963569 3.345303 7.701509 8.242235 37 H 6.913877 9.108354 4.065492 5.629633 8.113022 38 H 8.084665 10.307633 5.830563 3.487447 9.120532 39 H 6.615124 8.680783 4.894466 3.488267 7.479029 40 H 5.133528 7.230814 2.532497 5.639868 6.228370 41 H 4.189769 4.565176 4.939098 10.715169 4.592507 42 H 7.109658 6.236692 8.277314 14.914510 7.118060 43 H 6.699437 6.080255 7.437632 14.682650 6.964974 44 H 3.266323 3.954846 4.073390 10.943973 4.121131 45 H 2.528036 4.182863 2.756400 9.188539 3.751830 46 H 5.641814 6.970863 3.005495 9.657344 6.672821 47 H 6.642237 7.926490 3.474450 10.554646 7.748805 48 H 6.090232 6.952534 4.187055 11.338860 6.994681 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799097 2.544342 1.563211 0.000000 15 C 5.898161 3.918800 2.562607 1.535154 0.000000 16 C 5.462902 2.976892 2.526362 1.506947 2.481668 17 C 7.239474 4.809288 4.825171 3.916770 4.664931 18 C 6.687084 4.391051 4.274782 3.672811 4.350940 19 C 10.359544 8.947381 8.921854 8.919599 9.278010 20 C 7.392645 5.362206 5.284582 4.937099 5.489394 21 C 8.369179 6.395318 6.521587 6.142874 6.775357 22 C 9.241743 7.469141 7.585666 7.340093 7.892968 23 C 9.243443 7.657814 7.619680 7.538489 7.942993 24 C 8.369175 6.821624 6.595836 6.599885 6.886301 25 C 7.401441 5.630770 5.344813 5.240325 5.575410 26 C 3.313425 2.515640 1.525462 2.537342 2.997907 27 C 3.740112 3.584093 2.536407 3.621034 3.662579 28 C 4.397383 4.719193 3.806082 4.763614 4.651697 29 C 4.696390 5.076714 4.348453 5.118536 5.091568 30 C 4.358251 4.386371 3.844264 4.417066 4.633856 31 C 3.668102 3.103796 2.557271 3.122687 3.614670 32 H 3.131557 4.464275 5.221895 6.638353 7.639460 33 H 1.080373 2.860421 3.598923 4.874857 5.922956 34 H 4.404442 2.664626 1.930538 2.481076 3.076192 35 H 4.909194 2.737895 2.163810 1.091708 2.153264 36 H 8.162298 5.770431 5.884713 4.952553 5.661436 37 H 8.609407 6.547547 6.810289 6.305178 7.047568 38 H 10.073384 8.327015 8.544625 8.268863 8.870005 39 H 8.619462 7.278190 6.937802 7.076270 7.229399 40 H 6.861665 5.149959 4.633840 4.619389 4.804995 41 H 4.036875 3.830739 2.733548 3.865126 3.816590 42 H 5.526403 6.123678 5.431264 6.168388 6.054331 43 H 4.998206 5.062708 4.689753 5.088633 5.344582 44 H 2.719636 1.089644 2.184943 2.812689 4.224807 45 H 3.297446 1.089273 2.176717 2.737928 4.183661 46 H 6.080916 4.222875 2.784299 2.169418 1.091289 47 H 6.848291 4.710607 3.511981 2.171149 1.091836 48 H 5.884177 4.244412 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737552 6.605364 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027100 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320128 5.196270 4.265650 1.433939 2.792163 24 C 5.542486 4.933604 3.763208 2.452062 2.418972 25 C 4.161137 3.753893 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761672 10.287691 6.766973 27 C 4.877200 7.243032 6.561264 10.529268 7.377177 28 C 6.126729 8.530427 7.909933 11.864808 8.754478 29 C 6.576019 8.989374 8.553694 12.909116 9.548788 30 C 5.870219 8.219308 7.962839 12.722175 9.092856 31 C 4.531562 6.861886 6.611887 11.478693 7.764396 32 H 6.787037 7.986835 7.085059 8.883209 7.166514 33 H 5.739710 7.646860 7.230622 11.274878 8.085930 34 H 2.439526 4.188743 3.174143 7.094006 3.779774 35 H 2.120371 4.267240 4.332030 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597046 2.932811 37 H 4.820151 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673056 3.401434 39 H 6.184586 5.870656 4.631904 2.673274 3.401518 40 H 3.784777 4.022187 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289961 9.773817 6.919520 42 H 7.639158 10.054633 9.629205 13.927027 10.618565 43 H 6.511064 8.775827 8.659596 13.610903 9.864585 44 H 3.387173 5.160343 5.010093 9.858292 6.122577 45 H 2.569927 3.956497 3.547397 8.105399 4.479176 46 H 2.769313 4.791214 4.198048 8.597426 5.102115 47 H 2.685092 4.464678 4.392281 9.448362 5.588355 48 H 3.436944 5.698707 5.407167 10.257767 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031439 9.070346 9.025228 7.924656 6.718120 27 C 8.701715 9.608509 9.365063 8.151029 7.068825 28 C 10.081814 10.989897 10.723909 9.488901 8.429780 29 C 10.838657 11.845694 11.705924 10.526280 9.386625 30 C 10.316409 11.422371 11.444668 10.359968 9.132603 31 C 8.962947 10.091705 10.173521 9.140107 7.882079 32 H 7.934870 8.373518 8.096560 7.338501 6.842651 33 H 9.088279 10.046628 10.107709 9.217932 8.169343 34 H 5.104233 5.995062 5.838664 4.726280 3.538431 35 H 6.797002 8.065395 8.393763 7.543028 6.170858 36 H 2.929271 4.246328 5.260325 5.271326 4.275257 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055514 8.680461 7.413514 6.432212 42 H 11.915356 12.911645 12.743477 11.543395 10.425203 43 H 11.040857 12.198901 12.304751 11.266710 10.006851 44 H 7.076352 8.228542 8.539523 7.771700 6.543271 45 H 5.409786 6.502844 6.797649 6.086091 4.904923 46 H 6.455231 7.445005 7.325369 6.172390 4.940680 47 H 6.782794 7.941778 8.097624 7.136101 5.821976 48 H 7.837332 8.942446 8.944964 7.838072 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625077 5.611915 6.428172 7.187782 7.199009 33 H 3.166869 3.691559 4.096232 4.084690 3.606291 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037549 4.989295 5.046451 4.094398 36 H 7.308995 8.318703 9.600880 10.029839 9.215967 37 H 8.331243 9.142017 10.507908 11.150852 10.504439 38 H 10.045612 10.629537 12.012682 12.838454 12.368646 39 H 8.148562 8.190955 9.476254 10.606184 10.581267 40 H 5.904611 6.138658 7.477531 8.484042 8.322458 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988571 4.921035 4.976224 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319622 3.649008 4.727622 5.433275 5.217073 47 H 4.007772 4.724214 5.633692 5.956776 5.404692 48 H 2.671907 3.194789 3.927237 4.236240 3.849926 31 32 33 34 35 31 C 0.000000 32 H 6.465180 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026264 4.983536 0.000000 35 H 2.828094 7.126635 4.779192 3.483165 0.000000 36 H 7.861201 8.797965 8.573841 5.229432 5.211595 37 H 9.129037 8.395949 9.261309 5.631978 6.806407 38 H 11.022540 9.126238 10.880900 7.017248 8.931429 39 H 9.437249 7.384967 9.495012 5.012505 8.081799 40 H 7.130530 6.481959 7.592238 2.756313 5.633063 41 H 3.363428 5.278324 4.255381 3.182955 4.521417 42 H 3.383810 7.965901 4.849029 6.933384 6.052602 43 H 2.132515 7.984686 4.102614 6.554029 4.562908 44 H 2.800506 5.158915 2.676945 3.644981 2.560709 45 H 4.099159 4.603023 3.783544 2.559559 3.028946 46 H 4.242046 7.415987 6.260346 2.653095 3.060131 47 H 4.428560 8.596706 6.840272 3.880979 2.513988 48 H 3.069148 7.887779 5.750817 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708575 2.455898 0.000000 39 H 6.282714 4.951772 4.298337 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814537 10.098907 7.350820 5.456085 42 H 11.091100 12.233102 13.909599 11.582275 9.502354 43 H 9.723648 11.145089 13.113313 11.540824 9.239063 44 H 6.055995 7.086890 9.032289 8.286645 6.107829 45 H 4.864956 5.513071 7.318601 6.655964 4.598953 46 H 5.798741 6.885361 8.468938 6.399687 4.061964 47 H 5.351621 6.963115 8.869844 7.555812 5.164756 48 H 6.691863 8.110831 9.929634 8.105718 5.719956 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975349 4.514474 0.000000 45 H 4.571328 7.187101 6.069809 1.770076 0.000000 46 H 3.490865 6.386941 6.050398 4.763260 4.411896 47 H 4.893547 6.869829 5.982827 4.908569 4.829295 48 H 3.558084 5.131255 4.544424 4.417566 4.745172 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450728473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2850 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2850 2397. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000187 0.000000844 0.000000392 2 9 0.000000319 0.000001238 0.000000651 3 9 -0.000000382 0.000000366 -0.000000110 4 8 -0.000000168 0.000000092 -0.000000299 5 7 0.000000821 -0.000000567 0.000000443 6 7 0.000000602 -0.000000554 0.000000135 7 7 0.000001353 -0.000000459 0.000000411 8 7 -0.000000334 -0.000000075 -0.000000238 9 7 -0.000000451 -0.000002114 -0.000001143 10 6 0.000000868 -0.000000790 0.000000094 11 6 0.000000717 -0.000000105 0.000000764 12 6 0.000000765 0.000000508 0.000000440 13 6 -0.000000102 0.000000164 0.000000301 14 6 -0.000000206 0.000000805 0.000000021 15 6 -0.000000623 0.000000808 -0.000000036 16 6 0.000000305 0.000000474 0.000000325 17 6 0.000000015 0.000000176 0.000000073 18 6 -0.000000154 0.000000032 -0.000000080 19 6 -0.000000378 -0.000001859 -0.000000995 20 6 -0.000000310 -0.000000527 -0.000000426 21 6 -0.000000090 -0.000000691 -0.000000296 22 6 -0.000000345 -0.000001044 -0.000000507 23 6 -0.000000248 -0.000001385 -0.000000747 24 6 -0.000000474 -0.000001154 -0.000000926 25 6 -0.000000491 -0.000000757 -0.000000570 26 6 0.000000198 0.000000604 0.000000249 27 6 -0.000000228 0.000000381 0.000000104 28 6 -0.000000290 0.000000587 0.000000074 29 6 -0.000000011 0.000000980 0.000000406 30 6 0.000000088 0.000001183 0.000000544 31 6 0.000000190 0.000000873 0.000000388 32 1 0.000001032 -0.000001216 0.000000158 33 1 0.000000946 0.000000230 0.000000610 34 1 -0.000000257 -0.000000272 -0.000000069 35 1 -0.000000068 0.000000827 0.000000353 36 1 -0.000000082 0.000000258 0.000000103 37 1 0.000000076 -0.000000508 -0.000000132 38 1 -0.000000058 -0.000001236 -0.000000513 39 1 -0.000000632 -0.000001361 -0.000000988 40 1 -0.000000496 -0.000000613 -0.000000604 41 1 -0.000000336 0.000000040 -0.000000162 42 1 -0.000000080 0.000001109 0.000000383 43 1 0.000000266 0.000001472 0.000000757 44 1 0.000000642 0.000000385 0.000000590 45 1 0.000000512 0.000000140 0.000000332 46 1 -0.000000772 0.000000578 -0.000000220 47 1 -0.000000780 0.000001094 -0.000000049 48 1 -0.000000683 0.000001041 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000639 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 0.000000078 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= 4.55D-11 DEPred=-2.65D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00220 0.00282 0.00302 0.00442 0.00660 Eigenvalues --- 0.00853 0.01020 0.01298 0.01583 0.01657 Eigenvalues --- 0.01842 0.01960 0.02094 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02219 0.02227 0.02234 Eigenvalues --- 0.02238 0.02240 0.02264 0.02265 0.02286 Eigenvalues --- 0.02296 0.02303 0.02327 0.02352 0.02477 Eigenvalues --- 0.02519 0.02738 0.02875 0.03366 0.04370 Eigenvalues --- 0.04762 0.04985 0.05169 0.05463 0.05528 Eigenvalues --- 0.05611 0.06002 0.06749 0.07085 0.07275 Eigenvalues --- 0.07442 0.08334 0.08578 0.09569 0.12745 Eigenvalues --- 0.14942 0.15611 0.15822 0.15976 0.15984 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16024 0.16128 0.16244 0.17372 0.17428 Eigenvalues --- 0.18780 0.19423 0.21287 0.22027 0.22064 Eigenvalues --- 0.22641 0.23067 0.23296 0.23469 0.23698 Eigenvalues --- 0.24153 0.24455 0.24837 0.24961 0.24999 Eigenvalues --- 0.25201 0.25229 0.25807 0.26473 0.26784 Eigenvalues --- 0.28642 0.29525 0.29566 0.30281 0.31418 Eigenvalues --- 0.32992 0.33168 0.34038 0.34553 0.34643 Eigenvalues --- 0.34708 0.34942 0.34960 0.35213 0.35495 Eigenvalues --- 0.35536 0.35571 0.35597 0.35620 0.35722 Eigenvalues --- 0.35912 0.36013 0.36097 0.36320 0.37566 Eigenvalues --- 0.39434 0.40543 0.40929 0.42742 0.42793 Eigenvalues --- 0.43479 0.45140 0.45955 0.46116 0.46966 Eigenvalues --- 0.47124 0.47353 0.47485 0.48099 0.48276 Eigenvalues --- 0.48615 0.49095 0.50293 0.51936 0.52382 Eigenvalues --- 0.52787 0.53771 0.54555 0.55742 0.60084 Eigenvalues --- 0.65552 0.67573 1.31121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.08719032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19605589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000020 0.000004 NO Predicted change in Energy=-1.741392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926445 6.673984 2 9 0 -1.988319 10.819620 2.821634 3 9 0 2.368689 9.374719 -0.053925 4 8 0 1.084358 8.418110 4.470994 5 7 0 1.125700 11.198085 5.088915 6 7 0 2.144359 10.918940 5.933729 7 7 0 2.700500 12.625120 4.565929 8 7 0 -0.492536 7.381479 6.490040 9 7 0 3.769644 4.254595 11.989594 10 6 0 3.060442 11.797951 5.581518 11 6 0 1.478409 12.214606 4.284377 12 6 0 -0.101719 10.427982 5.116297 13 6 0 -0.055006 9.191334 4.180185 14 6 0 -1.351361 8.339598 4.374189 15 6 0 -1.369572 7.118397 3.444117 16 6 0 -1.478637 7.879728 5.803598 17 6 0 -2.193960 7.228445 8.034305 18 6 0 -0.874667 7.012500 7.765519 19 6 0 2.985515 4.722285 11.278230 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114478 6.371064 10.060130 22 6 0 0.818269 5.809758 10.914036 23 6 0 2.013886 5.301524 10.396980 24 6 0 2.264314 5.361401 9.023455 25 6 0 1.322296 5.921885 8.177766 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179536 9.294247 1.966890 28 6 0 1.284294 9.733446 0.659014 29 6 0 0.321848 10.524090 0.058196 30 6 0 -0.789949 10.885369 0.808469 31 6 0 -0.892049 10.445699 2.114862 32 1 0 4.019561 11.849457 6.077660 33 1 0 0.822117 12.620306 3.528140 34 1 0 0.911355 7.972161 5.323311 35 1 0 -2.207659 8.975390 4.141062 36 1 0 -2.744237 7.002595 8.934901 37 1 0 -1.027525 6.781828 10.475322 38 1 0 0.628959 5.770611 11.980290 39 1 0 3.191488 4.967106 8.624170 40 1 0 1.510941 5.962891 7.112290 41 1 0 1.954256 8.676503 2.399708 42 1 0 0.442373 10.846409 -0.968792 43 1 0 -1.578160 11.502481 0.394371 44 1 0 -0.929899 11.080876 4.842125 45 1 0 -0.239435 10.104757 6.147352 46 1 0 -0.487773 6.499156 3.616981 47 1 0 -2.260847 6.514989 3.627513 48 1 0 -1.377757 7.428465 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482524 3.870519 5.596292 2.848122 0.000000 6 N 5.978597 5.174363 6.187644 3.085020 1.352515 7 N 7.666099 5.318592 5.658468 4.507756 2.188592 8 N 2.551342 5.245511 7.415059 2.763647 4.375879 9 N 9.341927 12.661169 13.161486 9.004164 10.140111 10 C 7.255842 5.836444 6.173232 4.069582 2.084640 11 C 6.630228 4.012956 5.261029 3.821451 1.343503 12 C 4.118036 2.996351 5.826103 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875240 2.438906 3.849365 15 C 3.697657 3.803864 5.594809 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278415 17 C 1.718345 6.333306 9.531198 4.985966 5.954285 18 C 2.539999 6.338484 8.788808 4.082574 5.355818 19 C 8.187284 11.551214 12.265535 7.975712 9.148908 20 C 3.984752 7.620254 9.489286 4.755736 6.054825 21 C 4.699585 8.700388 10.838920 6.071742 7.039258 22 C 6.072198 9.922834 11.636534 6.956084 7.941072 23 C 6.758094 10.190825 11.222221 6.759767 7.983349 24 C 6.291536 9.291912 9.925546 5.608981 7.130493 25 C 4.977337 7.977226 8.987643 4.475255 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012517 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613972 2.350146 4.948672 5.138928 30 C 6.924446 2.343768 3.605938 4.797342 4.699971 31 C 5.611084 1.356890 4.059933 3.683567 3.671838 32 H 8.044519 6.910636 6.815133 4.792800 3.126712 33 H 6.809631 3.411770 5.075127 4.314649 2.133282 34 H 4.117651 4.772266 5.745055 0.977366 3.241523 35 H 2.847756 2.278198 6.220961 3.355114 4.117048 36 H 2.453565 7.246594 10.609806 6.048825 6.882598 37 H 4.423285 8.706654 11.363204 6.571866 7.290616 38 H 6.768759 10.780706 12.682215 7.975347 8.786084 39 H 7.115192 9.734051 9.767978 5.796404 7.455911 40 H 4.919354 7.364942 7.983166 3.631324 5.625807 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106261 43 H 7.360821 2.554630 4.506214 5.763783 5.426072 44 H 4.183501 2.295842 6.145158 3.359359 2.073676 45 H 3.538816 3.824922 6.766913 2.721651 2.044321 46 H 4.193405 4.642265 5.468437 2.623608 5.181681 47 H 3.433335 4.387888 6.569905 3.940016 5.961190 48 H 4.592851 3.471637 4.882133 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433774 0.000000 9 N 9.150331 11.239197 7.628151 0.000000 10 C 1.317543 1.358377 5.740583 9.923136 0.000000 11 C 2.200591 1.319582 5.666453 11.312909 2.087823 12 C 2.440103 3.603158 3.364682 10.017004 3.477428 13 C 3.301022 4.419558 2.966890 9.999310 4.296999 14 C 4.615759 5.900851 2.476368 10.045215 5.734270 15 C 5.743693 6.938872 3.180574 10.374878 6.789090 16 C 4.730734 6.443271 1.300710 8.885527 6.000419 17 C 6.070683 8.069044 2.302828 7.749366 7.382770 18 C 5.265951 7.383812 1.381671 6.857002 6.569283 19 C 8.226164 10.372609 6.488060 1.157424 9.084228 20 C 5.639482 7.872991 2.467410 5.383526 6.861169 21 C 6.543142 8.787694 3.729532 4.825835 7.719403 22 C 7.257115 9.502127 4.874450 3.505135 8.325956 23 C 7.175862 9.386568 5.086507 2.591364 8.153988 24 C 6.359799 8.533546 4.254308 3.505570 7.342338 25 C 5.539138 7.738098 2.876187 4.826946 6.655058 26 C 4.021786 4.375266 4.426474 11.336556 4.656870 27 C 4.393895 4.490328 5.187812 11.513529 4.782455 28 C 5.474278 5.062747 6.533739 12.828750 5.625649 29 C 6.164360 5.512891 7.204709 13.912301 6.295213 30 C 5.905894 5.415577 6.681763 13.775871 6.200026 31 C 4.901783 4.864567 5.356420 12.552749 5.428488 32 H 2.098323 2.151024 6.363325 9.627843 1.081073 33 H 3.229524 2.146008 6.160070 12.258435 3.146859 34 H 3.252140 5.042291 1.918612 8.150426 4.395670 35 H 5.092259 6.131155 3.316609 10.936796 6.147736 36 H 6.945730 8.963585 3.345303 7.701513 8.242264 37 H 6.913944 9.108411 4.065497 5.629632 8.113093 38 H 8.084716 10.307682 5.830565 3.487448 9.120593 39 H 6.615080 8.680759 4.894461 3.488268 7.478994 40 H 5.133482 7.230788 2.532491 5.639868 6.228334 41 H 4.189745 4.565192 4.939099 10.715168 4.592494 42 H 7.109628 6.236673 8.277317 14.914507 7.118025 43 H 6.699414 6.080225 7.437635 14.682645 6.964942 44 H 3.266327 3.954842 4.073382 10.943954 4.121131 45 H 2.528043 4.182863 2.756399 9.188520 3.751834 46 H 5.641802 6.970869 3.005492 9.657344 6.672815 47 H 6.642233 7.926493 3.474448 10.554649 7.748803 48 H 6.090220 6.952534 4.187053 11.338860 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976891 2.526362 1.506948 2.481668 17 C 7.239479 4.809291 4.825173 3.916770 4.664928 18 C 6.687094 4.391052 4.274784 3.672812 4.350938 19 C 10.359548 8.947369 8.921850 8.919598 9.278010 20 C 7.392656 5.362203 5.284582 4.937099 5.489392 21 C 8.369206 6.395329 6.521596 6.142877 6.775352 22 C 9.241767 7.469147 7.585672 7.340095 7.892964 23 C 9.243450 7.657805 7.619677 7.538488 7.942993 24 C 8.369166 6.821601 6.595824 6.599882 6.886304 25 C 7.401431 5.630747 5.344802 5.240322 5.575413 26 C 3.313431 2.515640 1.525462 2.537343 2.997908 27 C 3.740130 3.584094 2.536407 3.621033 3.662578 28 C 4.397396 4.719193 3.806082 4.763614 4.651697 29 C 4.696390 5.076714 4.348454 5.118537 5.091572 30 C 4.358241 4.386371 3.844265 4.417069 4.633863 31 C 3.668093 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638353 7.639452 33 H 1.080373 2.860419 3.598938 4.874861 5.922969 34 H 4.404461 2.664626 1.930537 2.481074 3.076185 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162302 5.770434 5.884714 4.952553 5.661433 37 H 8.609448 6.547573 6.810305 6.305184 7.047561 38 H 10.073416 8.327028 8.544635 8.268865 8.870000 39 H 8.619438 7.278156 6.937782 7.076265 7.229404 40 H 6.861639 5.149922 4.633818 4.619384 4.805002 41 H 4.036903 3.830740 2.733548 3.865124 3.816585 42 H 5.526403 6.123678 5.431264 6.168389 6.054336 43 H 4.998188 5.062708 4.689753 5.088636 5.344591 44 H 2.719628 1.089644 2.184942 2.812686 4.224805 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080926 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254425 5.761674 10.287687 6.766974 27 C 4.877200 7.243033 6.561266 10.529266 7.377178 28 C 6.126729 8.530428 7.909935 11.864807 8.754480 29 C 6.576020 8.989375 8.553697 12.909114 9.548790 30 C 5.870221 8.219310 7.962841 12.722171 9.092857 31 C 4.531564 6.861888 6.611889 11.478689 7.764397 32 H 6.787049 7.986867 7.085089 8.883229 7.166546 33 H 5.739708 7.646856 7.230625 11.274880 8.085935 34 H 2.439525 4.188745 3.174146 7.094004 3.779776 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773817 6.919522 42 H 7.639159 10.054634 9.629207 13.927025 10.618567 43 H 6.511066 8.775829 8.659598 13.610899 9.864586 44 H 3.387165 5.160337 5.010086 9.858276 6.122568 45 H 2.569930 3.956504 3.547398 8.105382 4.479171 46 H 2.769311 4.791209 4.198043 8.597426 5.102112 47 H 2.685091 4.464673 4.392278 9.448364 5.588352 48 H 3.436944 5.698704 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025226 7.924646 6.718110 27 C 8.701724 9.608517 9.365062 8.151020 7.068817 28 C 10.081824 10.989904 10.723909 9.488893 8.429773 29 C 10.838666 11.845700 11.705924 10.526272 9.386618 30 C 10.316417 11.422377 11.444666 10.359959 9.132595 31 C 8.962955 10.091710 10.173519 9.140098 7.882070 32 H 7.934932 8.373576 8.096585 7.338493 6.842645 33 H 9.088296 10.046643 10.107712 9.217924 8.169335 34 H 5.104244 5.995070 5.838664 4.726270 3.538420 35 H 6.797006 8.065398 8.393762 7.543025 6.170855 36 H 2.929266 4.246326 5.260328 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262977 9.055522 8.680461 7.413506 6.432204 42 H 11.915365 12.911652 12.743476 11.543387 10.425196 43 H 11.040865 12.198906 12.304749 11.266701 10.006844 44 H 7.076356 8.228541 8.539508 7.771674 6.543246 45 H 5.409797 6.502848 6.797635 6.086062 4.904895 46 H 6.455224 7.445000 7.325367 6.172392 4.940683 47 H 6.782785 7.941771 8.097625 7.136108 5.821983 48 H 7.837328 8.942443 8.944964 7.838073 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611886 6.428134 7.187741 7.198974 33 H 3.166892 3.691601 4.096273 4.084716 3.606297 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308996 8.318704 9.600881 10.029840 9.215969 37 H 8.331259 9.142033 10.507924 11.150867 10.504454 38 H 10.045622 10.629549 12.012694 12.838465 12.368656 39 H 8.148544 8.190939 9.476239 10.606169 10.581251 40 H 5.904593 6.138640 7.477515 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649007 4.727624 5.433280 5.217080 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194786 3.927236 4.236245 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026272 4.983558 0.000000 35 H 2.828096 7.126636 4.779187 3.483164 0.000000 36 H 7.861202 8.798003 8.573833 5.229435 5.211595 37 H 9.129053 8.396033 9.261335 5.631995 6.806414 38 H 11.022549 9.126313 10.880922 7.017260 8.931433 39 H 9.437233 7.384929 9.494994 5.012487 8.081794 40 H 7.130513 6.481920 7.592218 2.756286 5.633057 41 H 3.363428 5.278300 4.255430 3.182954 4.521414 42 H 3.383810 7.965856 4.849054 6.933384 6.052602 43 H 2.132515 7.984650 4.102605 6.554029 4.562910 44 H 2.800509 5.158916 2.676932 3.644979 2.560709 45 H 4.099162 4.603029 3.783537 2.559556 3.028956 46 H 4.242052 7.415977 6.260366 2.653086 3.060131 47 H 4.428567 8.596702 6.840281 3.880973 2.513988 48 H 3.069157 7.887764 5.750834 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814554 10.098919 7.350803 5.456065 42 H 11.091101 12.233118 13.909610 11.582261 9.502340 43 H 9.723649 11.145103 13.113322 11.540808 9.239049 44 H 6.055989 7.086907 9.032295 8.286609 6.107792 45 H 4.864963 5.513099 7.318613 6.655923 4.598910 46 H 5.798737 6.885352 8.468931 6.399694 4.061972 47 H 5.351616 6.963101 8.869834 7.555824 5.164772 48 H 6.691860 8.110827 9.929630 8.105720 5.719959 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490860 6.386948 6.050407 4.763256 4.411894 47 H 4.893541 6.869834 5.982838 4.908567 4.829299 48 H 3.558076 5.131261 4.544436 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450864780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000015 -0.000006 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000163 0.000000708 0.000000246 2 9 0.000000323 0.000001116 0.000000692 3 9 -0.000000408 0.000000390 -0.000000095 4 8 -0.000000171 -0.000000060 -0.000000009 5 7 0.000000566 -0.000000103 0.000000347 6 7 0.000000880 -0.000000508 0.000000302 7 7 0.000001037 -0.000000623 0.000000516 8 7 -0.000000081 0.000000084 -0.000000197 9 7 -0.000000556 -0.000002126 -0.000001242 10 6 0.000001071 -0.000000796 0.000000344 11 6 0.000000990 -0.000000134 0.000000275 12 6 0.000000411 0.000000140 0.000000399 13 6 0.000000141 0.000000401 0.000000101 14 6 -0.000000174 0.000000675 0.000000254 15 6 -0.000000613 0.000000812 -0.000000065 16 6 -0.000000552 0.000000576 -0.000000069 17 6 -0.000000051 0.000000363 0.000000039 18 6 -0.000000319 -0.000000170 0.000000182 19 6 -0.000000146 -0.000001933 -0.000000743 20 6 -0.000000165 -0.000000486 -0.000000374 21 6 -0.000000047 -0.000000664 -0.000000346 22 6 -0.000000180 -0.000001032 -0.000000508 23 6 -0.000000527 -0.000001280 -0.000000852 24 6 -0.000000511 -0.000001212 -0.000000910 25 6 -0.000000450 -0.000000790 -0.000000554 26 6 -0.000000010 0.000000565 0.000000189 27 6 -0.000000260 0.000000398 0.000000090 28 6 -0.000000183 0.000000561 0.000000119 29 6 -0.000000063 0.000000952 0.000000325 30 6 0.000000103 0.000001156 0.000000563 31 6 0.000000244 0.000000908 0.000000531 32 1 0.000001014 -0.000001162 0.000000163 33 1 0.000000984 0.000000151 0.000000651 34 1 -0.000000087 -0.000000130 -0.000000219 35 1 -0.000000041 0.000000925 0.000000391 36 1 -0.000000005 0.000000269 0.000000075 37 1 0.000000104 -0.000000458 -0.000000145 38 1 0.000000011 -0.000001212 -0.000000518 39 1 -0.000000663 -0.000001456 -0.000000962 40 1 -0.000000571 -0.000000687 -0.000000610 41 1 -0.000000313 0.000000085 -0.000000165 42 1 -0.000000085 0.000001108 0.000000392 43 1 0.000000255 0.000001451 0.000000744 44 1 0.000000692 0.000000479 0.000000603 45 1 0.000000550 0.000000048 0.000000358 46 1 -0.000000830 0.000000574 -0.000000275 47 1 -0.000000802 0.000001083 -0.000000052 48 1 -0.000000675 0.000001041 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 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 0.000000333 RMS 0.000000086 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= -7.09D-11 DEPred=-1.74D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00198 0.00257 0.00328 0.00441 0.00540 Eigenvalues --- 0.00854 0.01002 0.01323 0.01535 0.01662 Eigenvalues --- 0.01839 0.01968 0.02102 0.02126 0.02127 Eigenvalues --- 0.02177 0.02190 0.02218 0.02229 0.02233 Eigenvalues --- 0.02237 0.02245 0.02265 0.02275 0.02284 Eigenvalues --- 0.02294 0.02300 0.02317 0.02350 0.02482 Eigenvalues --- 0.02518 0.02764 0.02936 0.03392 0.04386 Eigenvalues --- 0.04758 0.05019 0.05169 0.05481 0.05533 Eigenvalues --- 0.05614 0.06008 0.06754 0.07037 0.07151 Eigenvalues --- 0.07336 0.08554 0.08637 0.09575 0.12710 Eigenvalues --- 0.14988 0.15792 0.15847 0.15974 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16040 0.16152 0.16256 0.17426 0.17493 Eigenvalues --- 0.18862 0.19413 0.21268 0.22026 0.22239 Eigenvalues --- 0.22510 0.23053 0.23341 0.23488 0.23721 Eigenvalues --- 0.24141 0.24433 0.24794 0.24992 0.25001 Eigenvalues --- 0.25180 0.25391 0.25807 0.26623 0.27482 Eigenvalues --- 0.28617 0.29542 0.29553 0.30292 0.31359 Eigenvalues --- 0.33079 0.33374 0.34084 0.34552 0.34654 Eigenvalues --- 0.34712 0.34959 0.35058 0.35340 0.35497 Eigenvalues --- 0.35548 0.35573 0.35609 0.35631 0.35729 Eigenvalues --- 0.35958 0.36051 0.36109 0.36318 0.37572 Eigenvalues --- 0.39591 0.40622 0.40931 0.42776 0.42841 Eigenvalues --- 0.43506 0.45029 0.45971 0.46116 0.46961 Eigenvalues --- 0.47204 0.47368 0.47641 0.48105 0.48314 Eigenvalues --- 0.48609 0.49103 0.50871 0.51943 0.52498 Eigenvalues --- 0.52787 0.53792 0.54894 0.55766 0.60059 Eigenvalues --- 0.65515 0.67512 1.31127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.95218961D-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: 0.32465 0.67535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 0.00000 1.92688 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 0.00000 1.86997 A24 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 -0.00000 0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 0.00000 -0.00000 2.09451 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 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-0.83468 D7 -2.93360 -0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D9 3.11843 0.00000 -0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 -0.00000 0.00000 -0.00000 0.00000 0.03444 D14 -1.55817 -0.00000 -0.00001 0.00000 -0.00001 -1.55818 D15 2.58269 -0.00000 -0.00001 0.00000 -0.00001 2.58268 D16 0.54315 -0.00000 -0.00001 0.00000 -0.00001 0.54314 D17 1.55404 -0.00000 -0.00001 0.00000 -0.00001 1.55402 D18 -0.58829 -0.00000 -0.00002 0.00000 -0.00001 -0.58830 D19 -2.62782 -0.00000 -0.00002 0.00000 -0.00001 -2.62784 D20 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 -0.00000 0.00000 -0.00000 3.13439 D22 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 -0.00000 0.00000 -0.00000 -3.13507 D24 0.00124 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 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.429943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926458 6.673989 2 9 0 -1.988325 10.819612 2.821627 3 9 0 2.368696 9.374726 -0.053920 4 8 0 1.084359 8.418119 4.470998 5 7 0 1.125692 11.198090 5.088918 6 7 0 2.144340 10.918955 5.933747 7 7 0 2.700499 12.625117 4.565934 8 7 0 -0.492536 7.381478 6.490038 9 7 0 3.769644 4.254578 11.989584 10 6 0 3.060428 11.797961 5.581537 11 6 0 1.478412 12.214601 4.284372 12 6 0 -0.101727 10.427987 5.116294 13 6 0 -0.055008 9.191337 4.180185 14 6 0 -1.351360 8.339596 4.374188 15 6 0 -1.369563 7.118393 3.444119 16 6 0 -1.478636 7.879730 5.803598 17 6 0 -2.193956 7.228458 8.034309 18 6 0 -0.874664 7.012505 7.765519 19 6 0 2.985515 4.722272 11.278222 20 6 0 0.120907 6.429461 8.682175 21 6 0 -0.114466 6.371082 10.060131 22 6 0 0.818281 5.809771 10.914035 23 6 0 2.013886 5.301515 10.396974 24 6 0 2.264304 5.361375 9.023446 25 6 0 1.322287 5.921864 8.177759 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179539 9.294251 1.966893 28 6 0 1.284298 9.733449 0.659016 29 6 0 0.321849 10.524088 0.058195 30 6 0 -0.789951 10.885363 0.808464 31 6 0 -0.892052 10.445695 2.114858 32 1 0 4.019541 11.849472 6.077690 33 1 0 0.822129 12.620292 3.528122 34 1 0 0.911355 7.972167 5.323314 35 1 0 -2.207660 8.975384 4.141058 36 1 0 -2.744231 7.002613 8.934908 37 1 0 -1.027504 6.781863 10.475326 38 1 0 0.628980 5.770638 11.980291 39 1 0 3.191469 4.967063 8.624158 40 1 0 1.510923 5.962857 7.112281 41 1 0 1.954260 8.676511 2.399713 42 1 0 0.442375 10.846405 -0.968794 43 1 0 -1.578164 11.502471 0.394364 44 1 0 -0.929908 11.080880 4.842117 45 1 0 -0.239448 10.104764 6.147350 46 1 0 -0.487762 6.499156 3.616988 47 1 0 -2.260836 6.514981 3.627514 48 1 0 -1.377746 7.428459 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482511 3.870524 5.596293 2.848117 0.000000 6 N 5.978577 5.174368 6.187660 3.085024 1.352516 7 N 7.666086 5.318602 5.658462 4.507744 2.188592 8 N 2.551342 5.245512 7.415058 2.763647 4.375881 9 N 9.341927 12.661173 13.161480 9.004163 10.140120 10 C 7.255823 5.836453 6.173244 4.069579 2.084640 11 C 6.630219 4.012964 5.261015 3.821438 1.343503 12 C 4.118025 2.996351 5.826102 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697665 3.803864 5.594810 2.960660 5.057232 16 C 1.734486 4.218393 7.165717 2.938474 4.278412 17 C 1.718345 6.333303 9.531197 4.985963 5.954273 18 C 2.539999 6.338484 8.788806 4.082572 5.355814 19 C 8.187284 11.551218 12.265530 7.975711 9.148915 20 C 3.984752 7.620256 9.489283 4.755734 6.054825 21 C 4.699586 8.700386 10.838912 6.071734 7.039245 22 C 6.072198 9.922833 11.636526 6.956076 7.941062 23 C 6.758094 10.190828 11.222216 6.759766 7.983354 24 C 6.291534 9.291919 9.925546 5.608987 7.130512 25 C 4.977336 7.977232 8.987645 4.475262 6.117038 26 C 5.273793 2.369921 3.620821 2.360742 3.012520 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836243 3.613972 2.350146 4.948672 5.138931 30 C 6.924443 2.343768 3.605938 4.797342 4.699975 31 C 5.611081 1.356890 4.059933 3.683567 3.671842 32 H 8.044497 6.910645 6.815152 4.792800 3.126712 33 H 6.809628 3.411780 5.075095 4.314631 2.133282 34 H 4.117648 4.772266 5.745055 0.977366 3.241522 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246590 10.609805 6.048822 6.882584 37 H 4.423287 8.706647 11.363192 6.571853 7.290590 38 H 6.768761 10.780702 12.682204 7.975337 8.786067 39 H 7.115191 9.734062 9.767982 5.796416 7.455941 40 H 4.919352 7.364952 7.983174 3.631342 5.625840 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991666 6.106265 43 H 7.360818 2.554630 4.506214 5.763783 5.426077 44 H 4.183494 2.295842 6.145155 3.359359 2.073677 45 H 3.538801 3.824920 6.766913 2.721652 2.044320 46 H 4.193412 4.642265 5.468438 2.623608 5.181679 47 H 3.433348 4.387888 6.569906 3.940016 5.961189 48 H 4.592859 3.471638 4.882133 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433771 0.000000 9 N 9.150338 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923138 0.000000 11 C 2.200591 1.319582 5.666453 11.312914 2.087823 12 C 2.440102 3.603158 3.364688 10.017016 3.477428 13 C 3.301026 4.419555 2.966891 9.999313 4.297000 14 C 4.615760 5.900849 2.476367 10.045213 5.734270 15 C 5.743695 6.938868 3.180568 10.374866 6.789090 16 C 4.730728 6.443267 1.300711 8.885526 6.000412 17 C 6.070662 8.069030 2.302828 7.749366 7.382750 18 C 5.265941 7.383804 1.381671 6.857002 6.569271 19 C 8.226169 10.372609 6.488059 1.157424 9.084228 20 C 5.639476 7.872985 2.467409 5.383526 6.861161 21 C 6.543119 8.787673 3.729531 4.825835 7.719377 22 C 7.257097 9.502109 4.874449 3.505135 8.325934 23 C 7.175865 9.386566 5.086506 2.591364 8.153986 24 C 6.359821 8.533560 4.254308 3.505570 7.342356 25 C 5.539158 7.738111 2.876188 4.826946 6.655075 26 C 4.021796 4.375265 4.426474 11.336556 4.656878 27 C 4.393909 4.490323 5.187811 11.513526 4.782464 28 C 5.474293 5.062744 6.533738 12.828746 5.625661 29 C 6.164374 5.512894 7.204709 13.912299 6.295226 30 C 5.905905 5.415585 6.681763 13.775872 6.200039 31 C 4.901793 4.864574 5.356421 12.552751 5.428498 32 H 2.098323 2.151024 6.363320 9.627843 1.081073 33 H 3.229524 2.146008 6.160071 12.258440 3.146860 34 H 3.252144 5.042282 1.918612 8.150426 4.395668 35 H 5.092260 6.131158 3.316609 10.936797 6.147738 36 H 6.945705 8.963569 3.345303 7.701513 8.242240 37 H 6.913904 9.108378 4.065495 5.629633 8.113051 38 H 8.084687 10.307656 5.830564 3.487448 9.120559 39 H 6.615119 8.680786 4.894462 3.488268 7.479030 40 H 5.133524 7.230816 2.532493 5.639868 6.228369 41 H 4.189758 4.565181 4.939098 10.715164 4.592500 42 H 7.109643 6.236678 8.277316 14.914505 7.118040 43 H 6.699425 6.080237 7.437635 14.682647 6.964956 44 H 3.266325 3.954845 4.073391 10.943969 4.121131 45 H 2.528039 4.182863 2.756407 9.188536 3.751832 46 H 5.641805 6.970862 3.005484 9.657329 6.672814 47 H 6.642234 7.926490 3.474442 10.554635 7.748802 48 H 6.090225 6.952532 4.187048 11.338848 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976891 2.526361 1.506948 2.481668 17 C 7.239471 4.809284 4.825170 3.916770 4.664931 18 C 6.687090 4.391053 4.274783 3.672811 4.350935 19 C 10.359551 8.947380 8.921852 8.919597 9.277999 20 C 7.392654 5.362208 5.284582 4.937098 5.489386 21 C 8.369192 6.395324 6.521590 6.142875 6.775350 22 C 9.241756 7.469145 7.585668 7.340092 7.892959 23 C 9.243452 7.657814 7.619679 7.538486 7.942983 24 C 8.369180 6.821620 6.595831 6.599881 6.886290 25 C 7.401445 5.630766 5.344810 5.240321 5.575400 26 C 3.313425 2.515640 1.525462 2.537343 2.997909 27 C 3.740117 3.584094 2.536407 3.621033 3.662578 28 C 4.397385 4.719193 3.806082 4.763614 4.651698 29 C 4.696386 5.076713 4.348454 5.118537 5.091573 30 C 4.358242 4.386370 3.844265 4.417069 4.633864 31 C 3.668095 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638352 7.639454 33 H 1.080373 2.860420 3.598928 4.874858 5.922961 34 H 4.404453 2.664629 1.930538 2.481073 3.076181 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162292 5.770426 5.884711 4.952553 5.661438 37 H 8.609424 6.547557 6.810295 6.305181 7.047562 38 H 10.073399 8.327021 8.544628 8.268863 8.869997 39 H 8.619462 7.278183 6.937795 7.076264 7.229387 40 H 6.861665 5.149951 4.633833 4.619384 4.804985 41 H 4.036886 3.830739 2.733548 3.865124 3.816585 42 H 5.526398 6.123677 5.431264 6.168389 6.054337 43 H 4.998193 5.062707 4.689753 5.088636 5.344592 44 H 2.719633 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183662 46 H 6.080918 4.222873 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766973 27 C 4.877199 7.243032 6.561264 10.529263 7.377176 28 C 6.126729 8.530427 7.909933 11.864803 8.754478 29 C 6.576020 8.989374 8.553695 12.909112 9.548789 30 C 5.870220 8.219308 7.962840 12.722172 9.092857 31 C 4.531563 6.861885 6.611889 11.478691 7.764398 32 H 6.787041 7.986843 7.085073 8.883227 7.166534 33 H 5.739708 7.646853 7.230624 11.274884 8.085936 34 H 2.439524 4.188742 3.174143 7.094003 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742011 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054633 9.629206 13.927022 10.618565 43 H 6.511065 8.775827 8.659598 13.610901 9.864587 44 H 3.387168 5.160335 5.010091 9.858289 6.122577 45 H 2.569928 3.956495 3.547399 8.105397 4.479179 46 H 2.769311 4.791212 4.198040 8.597411 5.102103 47 H 2.685092 4.464680 4.392276 9.448351 5.588346 48 H 3.436944 5.698708 5.407163 10.257755 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025226 7.924652 6.718116 27 C 8.701717 9.608510 9.365060 8.151023 7.068821 28 C 10.081816 10.989897 10.723906 9.488895 8.429776 29 C 10.838660 11.845695 11.705922 10.526275 9.386621 30 C 10.316412 11.422373 11.444667 10.359964 9.132600 31 C 8.962951 10.091707 10.173520 9.140103 7.882076 32 H 7.934898 8.373547 8.096580 7.338511 6.842661 33 H 9.088289 10.046638 10.107716 9.217936 8.169347 34 H 5.104236 5.995063 5.838663 4.726276 3.538427 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055513 8.680457 7.413508 6.432207 42 H 11.915359 12.911646 12.743474 11.543390 10.425199 43 H 11.040861 12.198904 12.304750 11.266706 10.006849 44 H 7.076356 8.228544 8.539521 7.771694 6.543266 45 H 5.409793 6.502849 6.797648 6.086086 4.904919 46 H 6.455219 7.444992 7.325354 6.172375 4.940666 47 H 6.782785 7.941767 8.097614 7.136090 5.821966 48 H 7.837325 8.942437 8.944953 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611899 6.428152 7.187759 7.198990 33 H 3.166876 3.691574 4.096246 4.084696 3.606288 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308993 8.318702 9.600880 10.029838 9.215967 37 H 8.331249 9.142022 10.507913 11.150857 10.504445 38 H 10.045615 10.629539 12.012684 12.838457 12.368649 39 H 8.148554 8.190946 9.476245 10.606175 10.581260 40 H 5.904604 6.138650 7.477523 8.484035 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921037 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319625 3.649009 4.727626 5.433282 5.217082 47 H 4.007774 4.724212 5.633692 5.956781 5.404700 48 H 2.671909 3.194786 3.927236 4.236246 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026271 4.983547 0.000000 35 H 2.828096 7.126637 4.779191 3.483164 0.000000 36 H 7.861200 8.797974 8.573831 5.229432 5.211596 37 H 9.129044 8.395983 9.261320 5.631983 6.806413 38 H 11.022543 9.126271 10.880911 7.017251 8.931433 39 H 9.437242 7.384969 9.495013 5.012498 8.081795 40 H 7.130524 6.481958 7.592238 2.756304 5.633059 41 H 3.363428 5.278312 4.255400 3.182953 4.521414 42 H 3.383810 7.965876 4.849034 6.933383 6.052602 43 H 2.132516 7.984666 4.102605 6.554029 4.562910 44 H 2.800506 5.158916 2.676940 3.644982 2.560713 45 H 4.099160 4.603025 3.783541 2.559561 3.028955 46 H 4.242053 7.415978 6.260353 2.653081 3.060131 47 H 4.428567 8.596702 6.840276 3.880969 2.513988 48 H 3.069157 7.887768 5.750824 3.754148 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814541 10.098907 7.350810 5.456076 42 H 11.091100 12.233108 13.909602 11.582267 9.502348 43 H 9.723647 11.145096 13.113317 11.540817 9.239058 44 H 6.055986 7.086897 9.032293 8.286636 6.107819 45 H 4.864952 5.513083 7.318608 6.655955 4.598944 46 H 5.798741 6.885351 8.468925 6.399672 4.061950 47 H 5.351624 6.963108 8.869834 7.555801 5.164747 48 H 6.691865 8.110827 9.929626 8.105704 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490860 6.386950 6.050408 4.763258 4.411893 47 H 4.893541 6.869835 5.982838 4.908570 4.829298 48 H 3.558076 5.131262 4.544438 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452667717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2667 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000142 0.000000760 0.000000299 2 9 0.000000332 0.000001140 0.000000703 3 9 -0.000000430 0.000000382 -0.000000074 4 8 -0.000000136 -0.000000015 -0.000000110 5 7 0.000000745 -0.000000123 0.000000390 6 7 0.000000749 -0.000000681 0.000000133 7 7 0.000001000 -0.000000521 0.000000498 8 7 -0.000000258 0.000000107 -0.000000099 9 7 -0.000000486 -0.000002137 -0.000001178 10 6 0.000001050 -0.000000782 0.000000261 11 6 0.000000902 -0.000000149 0.000000477 12 6 0.000000569 0.000000267 0.000000396 13 6 -0.000000010 0.000000276 0.000000189 14 6 -0.000000144 0.000000759 0.000000133 15 6 -0.000000643 0.000000811 -0.000000060 16 6 -0.000000033 0.000000374 0.000000199 17 6 -0.000000029 0.000000295 0.000000104 18 6 -0.000000155 -0.000000064 -0.000000224 19 6 -0.000000364 -0.000001831 -0.000000934 20 6 -0.000000215 -0.000000505 -0.000000348 21 6 -0.000000079 -0.000000684 -0.000000349 22 6 -0.000000206 -0.000001088 -0.000000530 23 6 -0.000000339 -0.000001365 -0.000000795 24 6 -0.000000484 -0.000001165 -0.000000817 25 6 -0.000000474 -0.000000744 -0.000000576 26 6 0.000000009 0.000000568 0.000000236 27 6 -0.000000167 0.000000356 0.000000016 28 6 -0.000000221 0.000000596 0.000000047 29 6 -0.000000048 0.000000936 0.000000381 30 6 0.000000144 0.000001150 0.000000554 31 6 0.000000150 0.000000982 0.000000418 32 1 0.000001060 -0.000001196 0.000000159 33 1 0.000000976 0.000000198 0.000000693 34 1 -0.000000160 -0.000000179 -0.000000129 35 1 -0.000000034 0.000000953 0.000000387 36 1 -0.000000045 0.000000272 0.000000096 37 1 0.000000081 -0.000000518 -0.000000150 38 1 -0.000000029 -0.000001260 -0.000000510 39 1 -0.000000648 -0.000001382 -0.000000961 40 1 -0.000000542 -0.000000630 -0.000000579 41 1 -0.000000317 0.000000062 -0.000000158 42 1 -0.000000082 0.000001105 0.000000406 43 1 0.000000273 0.000001453 0.000000763 44 1 0.000000661 0.000000467 0.000000592 45 1 0.000000521 0.000000040 0.000000358 46 1 -0.000000817 0.000000577 -0.000000260 47 1 -0.000000803 0.000001086 -0.000000048 48 1 -0.000000679 0.000001047 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000120 RMS 0.000000033 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= 1.77D-11 DEPred=-3.43D-11 R=-5.17D-01 Trust test=-5.17D-01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00228 0.00264 0.00301 0.00434 0.00621 Eigenvalues --- 0.00850 0.01017 0.01281 0.01566 0.01655 Eigenvalues --- 0.01841 0.01962 0.02104 0.02125 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02229 0.02234 Eigenvalues --- 0.02238 0.02240 0.02264 0.02268 0.02286 Eigenvalues --- 0.02295 0.02304 0.02319 0.02349 0.02483 Eigenvalues --- 0.02520 0.02709 0.02883 0.03360 0.04363 Eigenvalues --- 0.04761 0.04975 0.05165 0.05463 0.05540 Eigenvalues --- 0.05614 0.06009 0.06754 0.07039 0.07276 Eigenvalues --- 0.07416 0.08403 0.08569 0.09597 0.12786 Eigenvalues --- 0.15003 0.15615 0.15820 0.15974 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16029 0.16125 0.16234 0.17382 0.17455 Eigenvalues --- 0.18776 0.19375 0.21437 0.22026 0.22028 Eigenvalues --- 0.22626 0.23069 0.23210 0.23401 0.23698 Eigenvalues --- 0.24148 0.24543 0.24871 0.24969 0.25003 Eigenvalues --- 0.25222 0.25465 0.25801 0.26440 0.26757 Eigenvalues --- 0.28582 0.29491 0.29564 0.30383 0.31382 Eigenvalues --- 0.33011 0.33293 0.34052 0.34555 0.34658 Eigenvalues --- 0.34709 0.34914 0.34970 0.35272 0.35492 Eigenvalues --- 0.35535 0.35572 0.35595 0.35618 0.35721 Eigenvalues --- 0.35927 0.36029 0.36101 0.36316 0.37725 Eigenvalues --- 0.39286 0.40374 0.40902 0.42751 0.42780 Eigenvalues --- 0.43511 0.45110 0.45930 0.46116 0.46976 Eigenvalues --- 0.47074 0.47377 0.47463 0.47983 0.48287 Eigenvalues --- 0.48604 0.49032 0.50193 0.51920 0.52356 Eigenvalues --- 0.52784 0.53756 0.54663 0.55794 0.60066 Eigenvalues --- 0.65631 0.67514 1.31103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.39461970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28139532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.894782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926439 6.673981 2 9 0 -1.988317 10.819623 2.821637 3 9 0 2.368686 9.374718 -0.053928 4 8 0 1.084358 8.418106 4.470992 5 7 0 1.125703 11.198082 5.088915 6 7 0 2.144366 10.918933 5.933723 7 7 0 2.700500 12.625121 4.565930 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769645 4.254603 11.989598 10 6 0 3.060446 11.797947 5.581513 11 6 0 1.478409 12.214608 4.284380 12 6 0 -0.101716 10.427979 5.116298 13 6 0 -0.055005 9.191332 4.180185 14 6 0 -1.351361 8.339598 4.374188 15 6 0 -1.369575 7.118398 3.444115 16 6 0 -1.478637 7.879726 5.803598 17 6 0 -2.193962 7.228440 8.034303 18 6 0 -0.874668 7.012498 7.765518 19 6 0 2.985516 4.722291 11.278233 20 6 0 0.120904 6.429461 8.682176 21 6 0 -0.114481 6.371061 10.060130 22 6 0 0.818266 5.809757 10.914037 23 6 0 2.013886 5.301528 10.396983 24 6 0 2.264316 5.361407 9.023458 25 6 0 1.322298 5.921889 8.177767 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179535 9.294246 1.966889 28 6 0 1.284293 9.733446 0.659013 29 6 0 0.321847 10.524092 0.058197 30 6 0 -0.789949 10.885372 0.808471 31 6 0 -0.892048 10.445701 2.114864 32 1 0 4.019567 11.849451 6.077652 33 1 0 0.822114 12.620310 3.528148 34 1 0 0.911356 7.972157 5.323310 35 1 0 -2.207659 8.975391 4.141063 36 1 0 -2.744239 7.002589 8.934898 37 1 0 -1.027531 6.781821 10.475320 38 1 0 0.628955 5.770608 11.980290 39 1 0 3.191492 4.967115 8.624174 40 1 0 1.510944 5.962897 7.112292 41 1 0 1.954254 8.676500 2.399705 42 1 0 0.442371 10.846412 -0.968791 43 1 0 -1.578159 11.502486 0.394375 44 1 0 -0.929897 11.080874 4.842127 45 1 0 -0.239431 10.104754 6.147353 46 1 0 -0.487777 6.499155 3.616978 47 1 0 -2.260851 6.514992 3.627510 48 1 0 -1.377759 7.428468 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482529 3.870517 5.596293 2.848123 0.000000 6 N 5.978604 5.174360 6.187639 3.085018 1.352516 7 N 7.666104 5.318588 5.658472 4.507760 2.188592 8 N 2.551342 5.245509 7.415060 2.763647 4.375878 9 N 9.341927 12.661166 13.161489 9.004164 10.140107 10 C 7.255848 5.836441 6.173230 4.069584 2.084640 11 C 6.630231 4.012952 5.261034 3.821456 1.343503 12 C 4.118040 2.996350 5.826103 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875240 2.438906 3.849365 15 C 3.697654 3.803864 5.594808 2.960660 5.057233 16 C 1.734487 4.218394 7.165717 2.938475 4.278416 17 C 1.718345 6.333306 9.531198 4.985967 5.954288 18 C 2.539999 6.338483 8.788809 4.082575 5.355819 19 C 8.187285 11.551211 12.265538 7.975712 9.148904 20 C 3.984752 7.620253 9.489288 4.755736 6.054824 21 C 4.699585 8.700387 10.838922 6.071744 7.039259 22 C 6.072197 9.922832 11.636537 6.956085 7.941071 23 C 6.758094 10.190822 11.222223 6.759767 7.983346 24 C 6.291536 9.291909 9.925547 5.608980 7.130487 25 C 4.977337 7.977223 8.987645 4.475254 6.117015 26 C 5.273797 2.369921 3.620821 2.360742 3.012517 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613973 2.350146 4.948672 5.138927 30 C 6.924446 2.343768 3.605938 4.797342 4.699969 31 C 5.611085 1.356890 4.059933 3.683567 3.671836 32 H 8.044526 6.910633 6.815129 4.792801 3.126712 33 H 6.809633 3.411767 5.075138 4.314655 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241524 35 H 2.847756 2.278198 6.220960 3.355115 4.117047 36 H 2.453565 7.246594 10.609807 6.048827 6.882602 37 H 4.423285 8.706653 11.363207 6.571869 7.290620 38 H 6.768759 10.780704 12.682219 7.975349 8.786085 39 H 7.115193 9.734048 9.767979 5.796402 7.455903 40 H 4.919354 7.364939 7.983167 3.631321 5.625800 41 H 6.569715 4.507202 2.584487 2.261353 3.778455 42 H 8.867837 4.502923 2.591051 5.991666 6.106260 43 H 7.360821 2.554630 4.506214 5.763784 5.426070 44 H 4.183504 2.295841 6.145158 3.359359 2.073676 45 H 3.538821 3.824921 6.766913 2.721651 2.044322 46 H 4.193402 4.642265 5.468437 2.623608 5.181682 47 H 3.433331 4.387887 6.569904 3.940017 5.961190 48 H 4.592849 3.471637 4.882131 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433775 0.000000 9 N 9.150326 11.239195 7.628151 0.000000 10 C 1.317543 1.358377 5.740583 9.923133 0.000000 11 C 2.200591 1.319582 5.666453 11.312906 2.087823 12 C 2.440103 3.603158 3.364680 10.016999 3.477428 13 C 3.301020 4.419560 2.966889 9.999309 4.296999 14 C 4.615759 5.900852 2.476368 10.045216 5.734271 15 C 5.743692 6.938874 3.180577 10.374883 6.789090 16 C 4.730736 6.443274 1.300710 8.885527 6.000421 17 C 6.070689 8.069047 2.302828 7.749366 7.382775 18 C 5.265954 7.383814 1.381671 6.857002 6.569286 19 C 8.226160 10.372607 6.488060 1.157424 9.084225 20 C 5.639482 7.872992 2.467410 5.383526 6.861171 21 C 6.543147 8.787697 3.729532 4.825835 7.719408 22 C 7.257117 9.502129 4.874450 3.505135 8.325960 23 C 7.175860 9.386567 5.086507 2.591364 8.153987 24 C 6.359792 8.533543 4.254308 3.505570 7.342333 25 C 5.539132 7.738095 2.876187 4.826946 6.655055 26 C 4.021782 4.375267 4.426474 11.336555 4.656868 27 C 4.393891 4.490332 5.187812 11.513530 4.782453 28 C 5.474273 5.062749 6.533739 12.828752 5.625647 29 C 6.164355 5.512891 7.204710 13.912302 6.295209 30 C 5.905890 5.415575 6.681763 13.775871 6.200022 31 C 4.901780 4.864566 5.356420 12.552748 5.428485 32 H 2.098323 2.151024 6.363326 9.627840 1.081073 33 H 3.229524 2.146008 6.160070 12.258432 3.146860 34 H 3.252139 5.042294 1.918613 8.150425 4.395671 35 H 5.092259 6.131154 3.316608 10.936796 6.147735 36 H 6.945737 8.963589 3.345303 7.701513 8.242271 37 H 6.913952 9.108417 4.065497 5.629632 8.113102 38 H 8.084720 10.307685 5.830565 3.487448 9.120598 39 H 6.615069 8.680753 4.894461 3.488268 7.478985 40 H 5.133473 7.230783 2.532491 5.639868 6.228327 41 H 4.189741 4.565197 4.939100 10.715170 4.592494 42 H 7.109623 6.236673 8.277317 14.914508 7.118021 43 H 6.699410 6.080222 7.437634 14.682643 6.964938 44 H 3.266328 3.954840 4.073380 10.943949 4.121131 45 H 2.528046 4.182863 2.756396 9.188514 3.751836 46 H 5.641801 6.970873 3.005495 9.657351 6.672817 47 H 6.642233 7.926494 3.474452 10.554656 7.748803 48 H 6.090217 6.952535 4.187055 11.338865 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976892 2.526362 1.506948 2.481668 17 C 7.239481 4.809293 4.825174 3.916770 4.664928 18 C 6.687094 4.391052 4.274784 3.672812 4.350939 19 C 10.359545 8.947364 8.921849 8.919599 9.278015 20 C 7.392655 5.362201 5.284582 4.937099 5.489395 21 C 8.369207 6.395328 6.521596 6.142877 6.775355 22 C 9.241767 7.469145 7.585672 7.340095 7.892967 23 C 9.243447 7.657801 7.619676 7.538489 7.942997 24 C 8.369162 6.821595 6.595822 6.599882 6.886309 25 C 7.401428 5.630742 5.344800 5.240322 5.575417 26 C 3.313433 2.515639 1.525462 2.537343 2.997908 27 C 3.740134 3.584094 2.536407 3.621033 3.662577 28 C 4.397400 4.719193 3.806082 4.763613 4.651697 29 C 4.696392 5.076714 4.348454 5.118537 5.091571 30 C 4.358240 4.386370 3.844265 4.417068 4.633862 31 C 3.668092 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464276 5.221888 6.638353 7.639452 33 H 1.080373 2.860419 3.598942 4.874862 5.922972 34 H 4.404464 2.664626 1.930537 2.481075 3.076187 35 H 4.909191 2.737899 2.163811 1.091708 2.153264 36 H 8.162304 5.770437 5.884715 4.952552 5.661432 37 H 8.609451 6.547574 6.810307 6.305184 7.047562 38 H 10.073417 8.327027 8.544635 8.268866 8.870003 39 H 8.619432 7.278149 6.937780 7.076265 7.229410 40 H 6.861635 5.149915 4.633815 4.619384 4.805008 41 H 4.036909 3.830740 2.733548 3.865124 3.816584 42 H 5.526404 6.123677 5.431264 6.168389 6.054335 43 H 4.998186 5.062707 4.689753 5.088635 5.344590 44 H 2.719626 1.089644 2.184942 2.812685 4.224804 45 H 3.297442 1.089273 2.176718 2.737933 4.183664 46 H 6.080930 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287687 6.766974 27 C 4.877200 7.243034 6.561266 10.529267 7.377179 28 C 6.126729 8.530428 7.909935 11.864808 8.754481 29 C 6.576020 8.989376 8.553697 12.909115 9.548791 30 C 5.870221 8.219310 7.962841 12.722171 9.092857 31 C 4.531564 6.861888 6.611889 11.478688 7.764397 32 H 6.787052 7.986875 7.085093 8.883227 7.166549 33 H 5.739709 7.646856 7.230624 11.274877 8.085934 34 H 2.439526 4.188747 3.174147 7.094004 3.779777 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022193 2.686915 4.590047 2.148123 41 H 4.899600 7.145157 6.289964 9.773819 6.919524 42 H 7.639159 10.054634 9.629208 13.927026 10.618567 43 H 6.511066 8.775829 8.659598 13.610898 9.864585 44 H 3.387165 5.160338 5.010085 9.858271 6.122565 45 H 2.569931 3.956507 3.547397 8.105376 4.479168 46 H 2.769311 4.791208 4.198045 8.597432 5.102115 47 H 2.685091 4.464673 4.392280 9.448371 5.588356 48 H 3.436944 5.698704 5.407166 10.257771 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070352 9.025226 7.924645 6.718109 27 C 8.701726 9.608519 9.365064 8.151020 7.068817 28 C 10.081825 10.989906 10.723911 9.488894 8.429773 29 C 10.838667 11.845701 11.705924 10.526272 9.386618 30 C 10.316417 11.422377 11.444666 10.359958 9.132594 31 C 8.962955 10.091710 10.173518 9.140096 7.882068 32 H 7.934938 8.373581 8.096585 7.338488 6.842641 33 H 9.088295 10.046642 10.107710 9.217920 8.169332 34 H 5.104245 5.995071 5.838664 4.726269 3.538418 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929266 4.246326 5.260328 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262979 9.055525 8.680463 7.413507 6.432204 42 H 11.915366 12.911653 12.743477 11.543388 10.425197 43 H 11.040864 12.198905 12.304748 11.266700 10.006843 44 H 7.076354 8.228538 8.539504 7.771668 6.543241 45 H 5.409796 6.502845 6.797630 6.086055 4.904889 46 H 6.455227 7.445004 7.325373 6.172399 4.940688 47 H 6.782788 7.941775 8.097631 7.136116 5.821990 48 H 7.837330 8.942445 8.944968 7.838078 6.554918 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611883 6.428130 7.187736 7.198969 33 H 3.166897 3.691610 4.096283 4.084722 3.606300 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308997 8.318705 9.600881 10.029840 9.215969 37 H 8.331261 9.142036 10.507926 11.150869 10.504454 38 H 10.045623 10.629551 12.012696 12.838467 12.368656 39 H 8.148543 8.190938 9.476239 10.606169 10.581250 40 H 5.904591 6.138639 7.477515 8.484027 8.322442 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976229 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649008 4.727624 5.433280 5.217080 47 H 4.007773 4.724212 5.633691 5.956779 5.404698 48 H 2.671908 3.194785 3.927234 4.236243 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026273 4.983563 0.000000 35 H 2.828096 7.126636 4.779186 3.483165 0.000000 36 H 7.861202 8.798012 8.573833 5.229437 5.211595 37 H 9.129053 8.396044 9.261336 5.631998 6.806413 38 H 11.022549 9.126321 10.880921 7.017261 8.931432 39 H 9.437231 7.384919 9.494990 5.012485 8.081793 40 H 7.130512 6.481913 7.592215 2.756282 5.633057 41 H 3.363428 5.278298 4.255440 3.182955 4.521414 42 H 3.383810 7.965851 4.849060 6.933384 6.052602 43 H 2.132515 7.984645 4.102605 6.554029 4.562910 44 H 2.800508 5.158917 2.676928 3.644978 2.560708 45 H 4.099161 4.603031 3.783535 2.559556 3.028956 46 H 4.242052 7.415978 6.260371 2.653088 3.060131 47 H 4.428566 8.596703 6.840282 3.880975 2.513987 48 H 3.069156 7.887762 5.750837 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814557 10.098923 7.350803 5.456065 42 H 11.091101 12.233119 13.909612 11.582261 9.502340 43 H 9.723649 11.145103 13.113321 11.540807 9.239048 44 H 6.055991 7.086907 9.032293 8.286602 6.107785 45 H 4.864966 5.513101 7.318611 6.655915 4.598902 46 H 5.798736 6.885353 8.468934 6.399701 4.061980 47 H 5.351615 6.963101 8.869837 7.555833 5.164780 48 H 6.691859 8.110828 9.929632 8.105726 5.719964 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490860 6.386948 6.050407 4.763256 4.411894 47 H 4.893541 6.869832 5.982836 4.908565 4.829300 48 H 3.558075 5.131259 4.544435 4.417566 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450335140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2836 2414. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000188 0.000000751 0.000000246 2 9 0.000000286 0.000001130 0.000000669 3 9 -0.000000457 0.000000413 -0.000000059 4 8 -0.000000226 -0.000000013 -0.000000057 5 7 0.000000691 -0.000000350 0.000000348 6 7 0.000000670 -0.000000381 0.000000351 7 7 0.000001145 -0.000000628 0.000000384 8 7 -0.000000082 -0.000000100 -0.000000255 9 7 -0.000000370 -0.000002235 -0.000001078 10 6 0.000000979 -0.000000814 0.000000285 11 6 0.000001008 -0.000000033 0.000000467 12 6 0.000000488 0.000000225 0.000000415 13 6 0.000000158 0.000000327 0.000000186 14 6 -0.000000215 0.000000589 0.000000226 15 6 -0.000000634 0.000000817 -0.000000079 16 6 -0.000000538 0.000000750 -0.000000040 17 6 -0.000000112 0.000000355 0.000000074 18 6 -0.000000279 -0.000000070 0.000000086 19 6 -0.000000723 -0.000001593 -0.000001269 20 6 -0.000000203 -0.000000506 -0.000000357 21 6 -0.000000041 -0.000000674 -0.000000198 22 6 0.000000049 -0.000001140 -0.000000584 23 6 -0.000000309 -0.000001405 -0.000000691 24 6 -0.000000541 -0.000001256 -0.000000617 25 6 -0.000000316 -0.000000860 -0.000000581 26 6 0.000000037 0.000000540 0.000000178 27 6 -0.000000307 0.000000408 0.000000131 28 6 -0.000000078 0.000000530 0.000000052 29 6 -0.000000095 0.000000965 0.000000351 30 6 0.000000072 0.000001157 0.000000582 31 6 0.000000296 0.000000894 0.000000503 32 1 0.000001011 -0.000001162 0.000000160 33 1 0.000000973 0.000000162 0.000000618 34 1 -0.000000142 -0.000000084 -0.000000249 35 1 -0.000000024 0.000000923 0.000000395 36 1 -0.000000006 0.000000269 0.000000085 37 1 0.000000091 -0.000000431 -0.000000148 38 1 -0.000000019 -0.000001187 -0.000000559 39 1 -0.000000703 -0.000001429 -0.000000986 40 1 -0.000000577 -0.000000669 -0.000000630 41 1 -0.000000309 0.000000088 -0.000000149 42 1 -0.000000077 0.000001108 0.000000381 43 1 0.000000252 0.000001447 0.000000740 44 1 0.000000700 0.000000462 0.000000650 45 1 0.000000562 0.000000039 0.000000325 46 1 -0.000000814 0.000000565 -0.000000275 47 1 -0.000000786 0.000001083 -0.000000054 48 1 -0.000000676 0.000001023 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 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 0.000000434 RMS 0.000000106 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= 4.32D-11 DEPred=-8.89D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00205 0.00259 0.00344 0.00434 0.00501 Eigenvalues --- 0.00854 0.00996 0.01331 0.01532 0.01661 Eigenvalues --- 0.01839 0.01968 0.02112 0.02126 0.02130 Eigenvalues --- 0.02177 0.02189 0.02219 0.02230 0.02233 Eigenvalues --- 0.02237 0.02246 0.02265 0.02274 0.02281 Eigenvalues --- 0.02297 0.02300 0.02318 0.02349 0.02480 Eigenvalues --- 0.02518 0.02781 0.02915 0.03430 0.04375 Eigenvalues --- 0.04777 0.05040 0.05168 0.05469 0.05535 Eigenvalues --- 0.05611 0.06014 0.06753 0.06990 0.07143 Eigenvalues --- 0.07272 0.08552 0.08703 0.09571 0.12709 Eigenvalues --- 0.14962 0.15749 0.15839 0.15976 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16013 Eigenvalues --- 0.16035 0.16143 0.16242 0.17440 0.17517 Eigenvalues --- 0.18853 0.19413 0.21233 0.22026 0.22196 Eigenvalues --- 0.22453 0.23052 0.23376 0.23498 0.23705 Eigenvalues --- 0.24139 0.24520 0.24838 0.24992 0.25000 Eigenvalues --- 0.25318 0.25408 0.25805 0.26657 0.27527 Eigenvalues --- 0.28601 0.29455 0.29578 0.30313 0.31294 Eigenvalues --- 0.33067 0.33440 0.34071 0.34537 0.34653 Eigenvalues --- 0.34715 0.34970 0.35043 0.35397 0.35489 Eigenvalues --- 0.35551 0.35570 0.35613 0.35619 0.35736 Eigenvalues --- 0.35969 0.36060 0.36124 0.36308 0.37620 Eigenvalues --- 0.39755 0.40842 0.41058 0.42645 0.42823 Eigenvalues --- 0.43500 0.45326 0.45949 0.46120 0.46974 Eigenvalues --- 0.47188 0.47386 0.47469 0.48019 0.48312 Eigenvalues --- 0.48602 0.49040 0.50764 0.51903 0.52549 Eigenvalues --- 0.52802 0.53805 0.54806 0.55839 0.60086 Eigenvalues --- 0.65801 0.67451 1.31291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.84711867D-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: 0.23156 0.76844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 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D115 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000016 0.000004 NO Predicted change in Energy=-4.168191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926458 6.673989 2 9 0 -1.988324 10.819613 2.821628 3 9 0 2.368695 9.374724 -0.053921 4 8 0 1.084360 8.418117 4.470998 5 7 0 1.125693 11.198090 5.088916 6 7 0 2.144346 10.918952 5.933740 7 7 0 2.700496 12.625122 4.565932 8 7 0 -0.492536 7.381477 6.490039 9 7 0 3.769642 4.254578 11.989586 10 6 0 3.060431 11.797961 5.581530 11 6 0 1.478408 12.214605 4.284372 12 6 0 -0.101725 10.427986 5.116295 13 6 0 -0.055007 9.191336 4.180186 14 6 0 -1.351359 8.339596 4.374188 15 6 0 -1.369564 7.118393 3.444119 16 6 0 -1.478636 7.879730 5.803599 17 6 0 -2.193956 7.228458 8.034310 18 6 0 -0.874665 7.012504 7.765520 19 6 0 2.985514 4.722272 11.278223 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114469 6.371076 10.060131 22 6 0 0.818277 5.809766 10.914035 23 6 0 2.013886 5.301515 10.396976 24 6 0 2.264305 5.361380 9.023448 25 6 0 1.322288 5.921868 8.177761 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179539 9.294250 1.966893 28 6 0 1.284298 9.733448 0.659016 29 6 0 0.321849 10.524087 0.058196 30 6 0 -0.789950 10.885364 0.808465 31 6 0 -0.892051 10.445695 2.114859 32 1 0 4.019546 11.849472 6.077679 33 1 0 0.822122 12.620298 3.528127 34 1 0 0.911356 7.972165 5.323313 35 1 0 -2.207660 8.975384 4.141059 36 1 0 -2.744231 7.002613 8.934908 37 1 0 -1.027509 6.781853 10.475326 38 1 0 0.628974 5.770629 11.980290 39 1 0 3.191472 4.967071 8.624160 40 1 0 1.510927 5.962865 7.112284 41 1 0 1.954260 8.676509 2.399713 42 1 0 0.442375 10.846405 -0.968793 43 1 0 -1.578163 11.502472 0.394366 44 1 0 -0.929906 11.080879 4.842119 45 1 0 -0.239444 10.104763 6.147350 46 1 0 -0.487764 6.499155 3.616988 47 1 0 -2.260838 6.514983 3.627514 48 1 0 -1.377746 7.428459 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482513 3.870522 5.596293 2.848119 0.000000 6 N 5.978581 5.174366 6.187653 3.085022 1.352516 7 N 7.666087 5.318599 5.658464 4.507749 2.188592 8 N 2.551342 5.245512 7.415058 2.763648 4.375882 9 N 9.341927 12.661173 13.161481 9.004163 10.140121 10 C 7.255827 5.836450 6.173239 4.069581 2.084640 11 C 6.630219 4.012961 5.261020 3.821443 1.343503 12 C 4.118026 2.996351 5.826102 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697665 3.803864 5.594810 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938474 4.278413 17 C 1.718345 6.333302 9.531197 4.985963 5.954275 18 C 2.539999 6.338483 8.788806 4.082572 5.355816 19 C 8.187284 11.551217 12.265531 7.975711 9.148917 20 C 3.984752 7.620256 9.489284 4.755735 6.054827 21 C 4.699586 8.700387 10.838914 6.071736 7.039251 22 C 6.072198 9.922833 11.636528 6.956078 7.941068 23 C 6.758094 10.190827 11.222217 6.759766 7.983356 24 C 6.291535 9.291918 9.925546 5.608986 7.130510 25 C 4.977336 7.977230 8.987645 4.475261 6.117036 26 C 5.273793 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613972 2.350146 4.948672 5.138929 30 C 6.924443 2.343768 3.605938 4.797342 4.699973 31 C 5.611081 1.356890 4.059933 3.683567 3.671840 32 H 8.044502 6.910642 6.815145 4.792800 3.126712 33 H 6.809626 3.411776 5.075107 4.314638 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453565 7.246590 10.609805 6.048822 6.882587 37 H 4.423286 8.706650 11.363196 6.571857 7.290600 38 H 6.768760 10.780704 12.682207 7.975340 8.786075 39 H 7.115191 9.734059 9.767981 5.796413 7.455937 40 H 4.919352 7.364949 7.983172 3.631338 5.625834 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106263 43 H 7.360818 2.554630 4.506213 5.763784 5.426075 44 H 4.183493 2.295842 6.145156 3.359359 2.073677 45 H 3.538803 3.824920 6.766913 2.721652 2.044321 46 H 4.193412 4.642266 5.468439 2.623608 5.181680 47 H 3.433347 4.387887 6.569905 3.940017 5.961190 48 H 4.592858 3.471638 4.882132 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433774 0.000000 9 N 9.150341 11.239204 7.628150 0.000000 10 C 1.317543 1.358377 5.740583 9.923144 0.000000 11 C 2.200591 1.319582 5.666455 11.312917 2.087823 12 C 2.440102 3.603158 3.364688 10.017014 3.477428 13 C 3.301024 4.419556 2.966891 9.999312 4.297000 14 C 4.615759 5.900850 2.476367 10.045213 5.734271 15 C 5.743694 6.938870 3.180569 10.374867 6.789090 16 C 4.730730 6.443269 1.300711 8.885526 6.000415 17 C 6.070668 8.069033 2.302828 7.749366 7.382755 18 C 5.265946 7.383808 1.381671 6.857002 6.569276 19 C 8.226172 10.372614 6.488059 1.157424 9.084234 20 C 5.639481 7.872990 2.467409 5.383526 6.861167 21 C 6.543129 8.787682 3.729531 4.825835 7.719388 22 C 7.257106 9.502118 4.874449 3.505135 8.325945 23 C 7.175869 9.386571 5.086506 2.591364 8.153992 24 C 6.359819 8.533561 4.254308 3.505570 7.342357 25 C 5.539157 7.738112 2.876187 4.826946 6.655075 26 C 4.021792 4.375266 4.426475 11.336556 4.656875 27 C 4.393903 4.490325 5.187811 11.513527 4.782460 28 C 5.474287 5.062745 6.533738 12.828747 5.625656 29 C 6.164368 5.512893 7.204709 13.912300 6.295221 30 C 5.905901 5.415582 6.681763 13.775872 6.200034 31 C 4.901789 4.864572 5.356421 12.552750 5.428494 32 H 2.098323 2.151024 6.363325 9.627850 1.081073 33 H 3.229524 2.146008 6.160072 12.258443 3.146860 34 H 3.252144 5.042287 1.918613 8.150425 4.395670 35 H 5.092260 6.131158 3.316609 10.936797 6.147738 36 H 6.945712 8.963572 3.345303 7.701513 8.242246 37 H 6.913918 9.108389 4.065496 5.629633 8.113066 38 H 8.084699 10.307667 5.830564 3.487448 9.120573 39 H 6.615113 8.680784 4.894461 3.488268 7.479026 40 H 5.133516 7.230813 2.532492 5.639868 6.228364 41 H 4.189753 4.565185 4.939098 10.715165 4.592498 42 H 7.109636 6.236676 8.277316 14.914505 7.118034 43 H 6.699420 6.080232 7.437635 14.682646 6.964951 44 H 3.266325 3.954843 4.073389 10.943967 4.121132 45 H 2.528041 4.182863 2.756406 9.188534 3.751833 46 H 5.641803 6.970865 3.005485 9.657330 6.672815 47 H 6.642234 7.926491 3.474443 10.554637 7.748803 48 H 6.090222 6.952532 4.187048 11.338848 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506948 2.481668 17 C 7.239472 4.809285 4.825170 3.916770 4.664931 18 C 6.687092 4.391053 4.274783 3.672811 4.350935 19 C 10.359555 8.947378 8.921852 8.919597 9.278000 20 C 7.392657 5.362208 5.284583 4.937098 5.489386 21 C 8.369198 6.395326 6.521592 6.142875 6.775349 22 C 9.241762 7.469147 7.585669 7.340093 7.892959 23 C 9.243455 7.657813 7.619678 7.538486 7.942983 24 C 8.369180 6.821616 6.595830 6.599880 6.886292 25 C 7.401445 5.630762 5.344808 5.240321 5.575401 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740122 3.584094 2.536407 3.621033 3.662578 28 C 4.397389 4.719193 3.806082 4.763614 4.651698 29 C 4.696387 5.076713 4.348454 5.118537 5.091573 30 C 4.358241 4.386370 3.844265 4.417069 4.633864 31 C 3.668094 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404457 2.664629 1.930538 2.481073 3.076182 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162293 5.770427 5.884711 4.952553 5.661438 37 H 8.609432 6.547563 6.810298 6.305182 7.047562 38 H 10.073407 8.327024 8.544630 8.268863 8.869997 39 H 8.619460 7.278177 6.937792 7.076263 7.229389 40 H 6.861661 5.149944 4.633829 4.619383 4.804987 41 H 4.036892 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168389 6.054337 43 H 4.998191 5.062707 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766973 27 C 4.877199 7.243032 6.561264 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864804 8.754479 29 C 6.576020 8.989374 8.553696 12.909113 9.548789 30 C 5.870220 8.219308 7.962840 12.722172 9.092857 31 C 4.531563 6.861885 6.611889 11.478690 7.764398 32 H 6.787044 7.986850 7.085080 8.883235 7.166541 33 H 5.739708 7.646852 7.230625 11.274887 8.085937 34 H 2.439525 4.188743 3.174144 7.094003 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899599 7.145155 6.289961 9.773813 6.919520 42 H 7.639158 10.054633 9.629206 13.927023 10.618566 43 H 6.511065 8.775827 8.659598 13.610900 9.864586 44 H 3.387167 5.160334 5.010089 9.858287 6.122575 45 H 2.569929 3.956496 3.547399 8.105395 4.479178 46 H 2.769311 4.791211 4.198040 8.597412 5.102103 47 H 2.685092 4.464680 4.392276 9.448352 5.588346 48 H 3.436944 5.698708 5.407163 10.257756 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070349 9.025226 7.924650 6.718114 27 C 8.701719 9.608512 9.365061 8.151022 7.068820 28 C 10.081818 10.989899 10.723907 9.488895 8.429775 29 C 10.838662 11.845697 11.705922 10.526274 9.386620 30 C 10.316414 11.422375 11.444667 10.359963 9.132599 31 C 8.962952 10.091708 10.173520 9.140102 7.882074 32 H 7.934912 8.373561 8.096588 7.338513 6.842662 33 H 9.088292 10.046641 10.107718 9.217936 8.169346 34 H 5.104238 5.995065 5.838663 4.726274 3.538425 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929269 4.246328 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055516 8.680458 7.413507 6.432206 42 H 11.915361 12.911648 12.743475 11.543389 10.425198 43 H 11.040863 12.198905 12.304750 11.266705 10.006847 44 H 7.076357 8.228544 8.539519 7.771690 6.543262 45 H 5.409796 6.502850 6.797647 6.086081 4.904914 46 H 6.455219 7.444992 7.325355 6.172376 4.940668 47 H 6.782785 7.941767 8.097615 7.136093 5.821969 48 H 7.837325 8.942437 8.944954 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611894 6.428145 7.187752 7.198984 33 H 3.166882 3.691584 4.096256 4.084703 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308994 8.318702 9.600880 10.029838 9.215966 37 H 8.331252 9.142026 10.507916 11.150860 10.504448 38 H 10.045617 10.629542 12.012687 12.838459 12.368652 39 H 8.148551 8.190944 9.476243 10.606174 10.581257 40 H 5.904601 6.138647 7.477521 8.484033 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319626 3.649009 4.727626 5.433282 5.217082 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194785 3.927236 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026273 4.983553 0.000000 35 H 2.828096 7.126638 4.779190 3.483164 0.000000 36 H 7.861199 8.797982 8.573829 5.229433 5.211595 37 H 9.129047 8.396001 9.261325 5.631987 6.806414 38 H 11.022545 9.126288 10.880916 7.017253 8.931434 39 H 9.437240 7.384965 9.495012 5.012495 8.081794 40 H 7.130521 6.481953 7.592236 2.756299 5.633057 41 H 3.363428 5.278308 4.255411 3.182953 4.521414 42 H 3.383810 7.965869 4.849041 6.933383 6.052602 43 H 2.132515 7.984660 4.102605 6.554029 4.562910 44 H 2.800507 5.158916 2.676937 3.644982 2.560712 45 H 4.099161 4.603027 3.783539 2.559561 3.028956 46 H 4.242054 7.415978 6.260359 2.653081 3.060131 47 H 4.428567 8.596703 6.840277 3.880970 2.513987 48 H 3.069157 7.887766 5.750827 3.754148 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814545 10.098911 7.350808 5.456073 42 H 11.091100 12.233111 13.909604 11.582265 9.502346 43 H 9.723647 11.145098 13.113319 11.540815 9.239055 44 H 6.055984 7.086901 9.032295 8.286630 6.107813 45 H 4.864953 5.513089 7.318611 6.655949 4.598936 46 H 5.798740 6.885350 8.468924 6.399674 4.061953 47 H 5.351624 6.963106 8.869833 7.555805 5.164751 48 H 6.691864 8.110827 9.929625 8.105705 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490861 6.386950 6.050409 4.763258 4.411894 47 H 4.893541 6.869834 5.982837 4.908569 4.829299 48 H 3.558075 5.131261 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451701112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 0.000000750 0.000000282 2 9 0.000000361 0.000001139 0.000000685 3 9 -0.000000423 0.000000383 -0.000000080 4 8 -0.000000142 -0.000000044 -0.000000116 5 7 0.000000760 -0.000000185 0.000000355 6 7 0.000000747 -0.000000652 0.000000213 7 7 0.000001066 -0.000000545 0.000000425 8 7 -0.000000230 0.000000050 -0.000000064 9 7 -0.000000439 -0.000002165 -0.000001134 10 6 0.000000962 -0.000000785 0.000000237 11 6 0.000000936 -0.000000070 0.000000561 12 6 0.000000520 0.000000215 0.000000395 13 6 0.000000034 0.000000296 0.000000201 14 6 -0.000000163 0.000000718 0.000000147 15 6 -0.000000656 0.000000835 -0.000000054 16 6 -0.000000095 0.000000455 0.000000133 17 6 -0.000000049 0.000000263 0.000000083 18 6 -0.000000147 -0.000000032 -0.000000182 19 6 -0.000000492 -0.000001757 -0.000001053 20 6 -0.000000236 -0.000000505 -0.000000351 21 6 -0.000000083 -0.000000698 -0.000000310 22 6 -0.000000134 -0.000001114 -0.000000541 23 6 -0.000000308 -0.000001383 -0.000000759 24 6 -0.000000497 -0.000001185 -0.000000753 25 6 -0.000000425 -0.000000758 -0.000000579 26 6 0.000000015 0.000000552 0.000000223 27 6 -0.000000179 0.000000361 0.000000029 28 6 -0.000000206 0.000000580 0.000000068 29 6 -0.000000055 0.000000948 0.000000367 30 6 0.000000143 0.000001150 0.000000556 31 6 0.000000126 0.000000974 0.000000465 32 1 0.000001038 -0.000001190 0.000000148 33 1 0.000000967 0.000000202 0.000000680 34 1 -0.000000201 -0.000000131 -0.000000176 35 1 -0.000000029 0.000000978 0.000000374 36 1 -0.000000037 0.000000275 0.000000092 37 1 0.000000084 -0.000000502 -0.000000147 38 1 -0.000000035 -0.000001246 -0.000000523 39 1 -0.000000658 -0.000001377 -0.000000969 40 1 -0.000000546 -0.000000630 -0.000000586 41 1 -0.000000321 0.000000066 -0.000000159 42 1 -0.000000084 0.000001106 0.000000400 43 1 0.000000269 0.000001455 0.000000759 44 1 0.000000668 0.000000476 0.000000605 45 1 0.000000537 0.000000038 0.000000350 46 1 -0.000000801 0.000000564 -0.000000258 47 1 -0.000000800 0.000001084 -0.000000046 48 1 -0.000000681 0.000001042 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002165 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 0.000000095 RMS 0.000000022 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= 0.00D+00 DEPred=-4.17D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00256 0.00300 0.00426 0.00604 Eigenvalues --- 0.00849 0.01016 0.01283 0.01561 0.01653 Eigenvalues --- 0.01841 0.01963 0.02102 0.02125 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02229 0.02234 Eigenvalues --- 0.02238 0.02239 0.02264 0.02267 0.02286 Eigenvalues --- 0.02293 0.02303 0.02316 0.02349 0.02485 Eigenvalues --- 0.02518 0.02703 0.02866 0.03374 0.04365 Eigenvalues --- 0.04782 0.04972 0.05158 0.05453 0.05536 Eigenvalues --- 0.05611 0.06008 0.06754 0.06983 0.07241 Eigenvalues --- 0.07358 0.08421 0.08568 0.09590 0.12789 Eigenvalues --- 0.14915 0.15613 0.15817 0.15975 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16028 0.16123 0.16221 0.17367 0.17424 Eigenvalues --- 0.18771 0.19374 0.21450 0.22027 0.22044 Eigenvalues --- 0.22641 0.23069 0.23200 0.23418 0.23703 Eigenvalues --- 0.24143 0.24572 0.24892 0.24970 0.25002 Eigenvalues --- 0.25211 0.25659 0.25800 0.26433 0.26925 Eigenvalues --- 0.28596 0.29411 0.29585 0.30374 0.31302 Eigenvalues --- 0.33015 0.33298 0.34045 0.34541 0.34652 Eigenvalues --- 0.34709 0.34901 0.34982 0.35267 0.35488 Eigenvalues --- 0.35533 0.35573 0.35595 0.35616 0.35725 Eigenvalues --- 0.35920 0.36028 0.36103 0.36302 0.37779 Eigenvalues --- 0.39296 0.40325 0.40897 0.42746 0.42786 Eigenvalues --- 0.43507 0.45250 0.45879 0.46117 0.46987 Eigenvalues --- 0.47034 0.47339 0.47454 0.47921 0.48284 Eigenvalues --- 0.48602 0.48945 0.50130 0.51913 0.52337 Eigenvalues --- 0.52793 0.53764 0.54712 0.55937 0.60078 Eigenvalues --- 0.66001 0.67442 1.31168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.24001808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83922 0.16078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 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2.07464 0.00000 -0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 -0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 -0.00000 0.00000 -0.00000 1.27260 D6 -0.83468 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.669837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926455 6.673988 2 9 0 -1.988323 10.819615 2.821630 3 9 0 2.368693 9.374722 -0.053922 4 8 0 1.084359 8.418115 4.470997 5 7 0 1.125695 11.198089 5.088916 6 7 0 2.144350 10.918950 5.933736 7 7 0 2.700496 12.625122 4.565930 8 7 0 -0.492536 7.381478 6.490039 9 7 0 3.769643 4.254582 11.989588 10 6 0 3.060434 11.797960 5.581526 11 6 0 1.478408 12.214606 4.284373 12 6 0 -0.101723 10.427985 5.116296 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351359 8.339596 4.374188 15 6 0 -1.369565 7.118394 3.444119 16 6 0 -1.478636 7.879730 5.803599 17 6 0 -2.193957 7.228455 8.034309 18 6 0 -0.874665 7.012503 7.765520 19 6 0 2.985514 4.722275 11.278225 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114472 6.371073 10.060131 22 6 0 0.818275 5.809763 10.914036 23 6 0 2.013885 5.301517 10.396977 24 6 0 2.264307 5.361384 9.023450 25 6 0 1.322290 5.921872 8.177762 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179538 9.294249 1.966892 28 6 0 1.284297 9.733447 0.659015 29 6 0 0.321849 10.524088 0.058196 30 6 0 -0.789950 10.885365 0.808466 31 6 0 -0.892051 10.445696 2.114860 32 1 0 4.019550 11.849470 6.077672 33 1 0 0.822120 12.620300 3.528130 34 1 0 0.911356 7.972164 5.323313 35 1 0 -2.207659 8.975385 4.141059 36 1 0 -2.744233 7.002609 8.934906 37 1 0 -1.027513 6.781846 10.475325 38 1 0 0.628970 5.770624 11.980290 39 1 0 3.191476 4.967079 8.624163 40 1 0 1.510930 5.962871 7.112285 41 1 0 1.954259 8.676507 2.399711 42 1 0 0.442375 10.846406 -0.968793 43 1 0 -1.578162 11.502475 0.394367 44 1 0 -0.929904 11.080878 4.842121 45 1 0 -0.239441 10.104761 6.147351 46 1 0 -0.487765 6.499155 3.616987 47 1 0 -2.260839 6.514984 3.627514 48 1 0 -1.377748 7.428460 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799948 0.000000 5 N 5.482516 3.870521 5.596293 2.848120 0.000000 6 N 5.978586 5.174365 6.187651 3.085022 1.352516 7 N 7.666090 5.318596 5.658465 4.507751 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375882 9 N 9.341927 12.661171 13.161482 9.004163 10.140120 10 C 7.255831 5.836448 6.173237 4.069581 2.084640 11 C 6.630221 4.012959 5.261022 3.821445 1.343503 12 C 4.118029 2.996351 5.826103 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697663 3.803865 5.594809 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938474 4.278414 17 C 1.718345 6.333303 9.531197 4.985964 5.954278 18 C 2.539999 6.338483 8.788807 4.082573 5.355818 19 C 8.187284 11.551216 12.265532 7.975711 9.148915 20 C 3.984752 7.620255 9.489284 4.755735 6.054828 21 C 4.699586 8.700387 10.838916 6.071738 7.039253 22 C 6.072198 9.922833 11.636530 6.956080 7.941070 23 C 6.758094 10.190827 11.222218 6.759766 7.983355 24 C 6.291535 9.291916 9.925546 5.608985 7.130506 25 C 4.977337 7.977229 8.987645 4.475259 6.117033 26 C 5.273794 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613972 2.350146 4.948672 5.138929 30 C 6.924444 2.343768 3.605938 4.797342 4.699972 31 C 5.611081 1.356890 4.059933 3.683567 3.671839 32 H 8.044507 6.910640 6.815142 4.792801 3.126712 33 H 6.809627 3.411774 5.075113 4.314641 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278197 6.220960 3.355115 4.117049 36 H 2.453565 7.246591 10.609805 6.048823 6.882590 37 H 4.423286 8.706651 11.363198 6.571859 7.290604 38 H 6.768760 10.780704 12.682209 7.975342 8.786078 39 H 7.115192 9.734057 9.767981 5.796411 7.455931 40 H 4.919353 7.364947 7.983171 3.631335 5.625828 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867836 4.502923 2.591051 5.991666 6.106262 43 H 7.360818 2.554630 4.506213 5.763784 5.426074 44 H 4.183494 2.295842 6.145157 3.359359 2.073677 45 H 3.538806 3.824921 6.766913 2.721651 2.044321 46 H 4.193410 4.642266 5.468438 2.623608 5.181680 47 H 3.433345 4.387888 6.569905 3.940016 5.961190 48 H 4.592857 3.471638 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447061 6.433775 0.000000 9 N 9.150339 11.239204 7.628150 0.000000 10 C 1.317543 1.358377 5.740584 9.923144 0.000000 11 C 2.200591 1.319582 5.666455 11.312916 2.087823 12 C 2.440103 3.603158 3.364686 10.017012 3.477428 13 C 3.301024 4.419557 2.966891 9.999312 4.297000 14 C 4.615760 5.900850 2.476367 10.045213 5.734271 15 C 5.743694 6.938870 3.180570 10.374869 6.789090 16 C 4.730732 6.443270 1.300711 8.885526 6.000417 17 C 6.070672 8.069036 2.302828 7.749366 7.382760 18 C 5.265948 7.383810 1.381671 6.857002 6.569279 19 C 8.226171 10.372615 6.488059 1.157424 9.084234 20 C 5.639482 7.872991 2.467409 5.383526 6.861169 21 C 6.543134 8.787686 3.729532 4.825835 7.719393 22 C 7.257110 9.502122 4.874449 3.505135 8.325949 23 C 7.175869 9.386572 5.086506 2.591364 8.153993 24 C 6.359816 8.533559 4.254308 3.505570 7.342354 25 C 5.539153 7.738110 2.876187 4.826946 6.655073 26 C 4.021790 4.375265 4.426475 11.336556 4.656874 27 C 4.393901 4.490326 5.187811 11.513527 4.782459 28 C 5.474284 5.062745 6.533738 12.828748 5.625654 29 C 6.164365 5.512892 7.204709 13.912300 6.295218 30 C 5.905898 5.415580 6.681763 13.775872 6.200031 31 C 4.901787 4.864570 5.356421 12.552750 5.428492 32 H 2.098323 2.151024 6.363326 9.627851 1.081073 33 H 3.229524 2.146008 6.160072 12.258442 3.146860 34 H 3.252144 5.042289 1.918613 8.150425 4.395671 35 H 5.092261 6.131157 3.316609 10.936797 6.147737 36 H 6.945717 8.963576 3.345303 7.701513 8.242251 37 H 6.913926 9.108396 4.065496 5.629632 8.113074 38 H 8.084705 10.307672 5.830564 3.487448 9.120580 39 H 6.615106 8.680780 4.894461 3.488268 7.479020 40 H 5.133509 7.230808 2.532491 5.639868 6.228359 41 H 4.189751 4.565187 4.939098 10.715165 4.592498 42 H 7.109634 6.236674 8.277316 14.914506 7.118031 43 H 6.699418 6.080229 7.437635 14.682646 6.964947 44 H 3.266326 3.954843 4.073387 10.943963 4.121131 45 H 2.528041 4.182863 2.756405 9.188530 3.751833 46 H 5.641803 6.970867 3.005486 9.657333 6.672815 47 H 6.642234 7.926491 3.474444 10.554639 7.748803 48 H 6.090222 6.952533 4.187049 11.338851 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481668 17 C 7.239474 4.809286 4.825171 3.916770 4.664931 18 C 6.687093 4.391053 4.274783 3.672811 4.350936 19 C 10.359554 8.947376 8.921851 8.919597 9.278002 20 C 7.392658 5.362207 5.284582 4.937098 5.489387 21 C 8.369201 6.395327 6.521593 6.142876 6.775350 22 C 9.241764 7.469147 7.585670 7.340093 7.892960 23 C 9.243455 7.657811 7.619678 7.538487 7.942985 24 C 8.369178 6.821613 6.595828 6.599881 6.886294 25 C 7.401442 5.630759 5.344806 5.240321 5.575404 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740124 3.584094 2.536407 3.621033 3.662578 28 C 4.397391 4.719193 3.806082 4.763614 4.651698 29 C 4.696388 5.076714 4.348454 5.118537 5.091573 30 C 4.358240 4.386370 3.844265 4.417069 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598934 4.874859 5.922966 34 H 4.404459 2.664628 1.930538 2.481073 3.076182 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162295 5.770429 5.884712 4.952553 5.661436 37 H 8.609437 6.547565 6.810300 6.305183 7.047561 38 H 10.073410 8.327025 8.544631 8.268864 8.869997 39 H 8.619456 7.278172 6.937789 7.076264 7.229392 40 H 6.861657 5.149939 4.633827 4.619383 4.804990 41 H 4.036896 3.830740 2.733548 3.865124 3.816584 42 H 5.526400 6.123677 5.431264 6.168389 6.054337 43 H 4.998189 5.062707 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763207 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766974 27 C 4.877199 7.243032 6.561265 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989374 8.553696 12.909113 9.548789 30 C 5.870220 8.219308 7.962841 12.722172 9.092857 31 C 4.531563 6.861886 6.611889 11.478690 7.764398 32 H 6.787046 7.986856 7.085084 8.883236 7.166545 33 H 5.739708 7.646853 7.230625 11.274886 8.085937 34 H 2.439525 4.188743 3.174145 7.094003 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919520 42 H 7.639158 10.054633 9.629207 13.927023 10.618566 43 H 6.511065 8.775827 8.659598 13.610900 9.864586 44 H 3.387166 5.160334 5.010088 9.858284 6.122573 45 H 2.569929 3.956498 3.547399 8.105391 4.479176 46 H 2.769311 4.791211 4.198040 8.597415 5.102105 47 H 2.685092 4.464678 4.392277 9.448355 5.588347 48 H 3.436944 5.698707 5.407163 10.257758 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070349 9.025226 7.924649 6.718114 27 C 8.701720 9.608513 9.365061 8.151022 7.068819 28 C 10.081820 10.989900 10.723908 9.488895 8.429775 29 C 10.838663 11.845697 11.705923 10.526274 9.386620 30 C 10.316415 11.422375 11.444667 10.359962 9.132598 31 C 8.962953 10.091709 10.173520 9.140101 7.882073 32 H 7.934919 8.373567 8.096590 7.338510 6.842660 33 H 9.088294 10.046642 10.107717 9.217934 8.169344 34 H 5.104240 5.995066 5.838664 4.726274 3.538424 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055517 8.680459 7.413507 6.432206 42 H 11.915362 12.911649 12.743475 11.543389 10.425198 43 H 11.040863 12.198905 12.304750 11.266704 10.006846 44 H 7.076356 8.228543 8.539516 7.771686 6.543257 45 H 5.409796 6.502850 6.797643 6.086076 4.904909 46 H 6.455220 7.444993 7.325357 6.172379 4.940670 47 H 6.782785 7.941768 8.097617 7.136096 5.821972 48 H 7.837325 8.942438 8.944956 7.838063 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611892 6.428142 7.187748 7.198980 33 H 3.166884 3.691589 4.096261 4.084706 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308994 8.318703 9.600880 10.029838 9.215967 37 H 8.331254 9.142028 10.507918 11.150862 10.504450 38 H 10.045618 10.629544 12.012688 12.838461 12.368653 39 H 8.148550 8.190943 9.476242 10.606172 10.581256 40 H 5.904599 6.138646 7.477520 8.484032 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423661 46 H 3.319626 3.649009 4.727626 5.433282 5.217082 47 H 4.007774 4.724212 5.633691 5.956780 5.404700 48 H 2.671909 3.194785 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026274 4.983555 0.000000 35 H 2.828096 7.126637 4.779189 3.483164 0.000000 36 H 7.861200 8.797988 8.573830 5.229433 5.211595 37 H 9.129048 8.396011 9.261328 5.631989 6.806415 38 H 11.022546 9.126297 10.880918 7.017255 8.931434 39 H 9.437238 7.384959 9.495009 5.012493 8.081794 40 H 7.130519 6.481947 7.592232 2.756296 5.633057 41 H 3.363428 5.278306 4.255417 3.182953 4.521414 42 H 3.383810 7.965864 4.849044 6.933383 6.052602 43 H 2.132515 7.984656 4.102604 6.554029 4.562910 44 H 2.800508 5.158916 2.676935 3.644981 2.560711 45 H 4.099161 4.603028 3.783539 2.559560 3.028957 46 H 4.242054 7.415978 6.260361 2.653082 3.060131 47 H 4.428567 8.596703 6.840278 3.880970 2.513987 48 H 3.069158 7.887765 5.750829 3.754148 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814547 10.098913 7.350807 5.456071 42 H 11.091100 12.233113 13.909606 11.582264 9.502344 43 H 9.723647 11.145100 13.113320 11.540813 9.239054 44 H 6.055985 7.086902 9.032295 8.286624 6.107807 45 H 4.864956 5.513092 7.318611 6.655942 4.598930 46 H 5.798739 6.885350 8.468925 6.399678 4.061957 47 H 5.351622 6.963104 8.869833 7.555809 5.164756 48 H 6.691863 8.110827 9.929626 8.105708 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490860 6.386950 6.050409 4.763258 4.411893 47 H 4.893540 6.869834 5.982838 4.908568 4.829299 48 H 3.558074 5.131261 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451302573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000000 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2737 2595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1963 165. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 -0.000000144 0.000000794 0.000000302 2 9 0.000000369 0.000001123 0.000000677 3 9 -0.000000419 0.000000396 -0.000000068 4 8 -0.000000115 -0.000000028 -0.000000113 5 7 0.000000718 -0.000000102 0.000000353 6 7 0.000000741 -0.000000611 0.000000241 7 7 0.000001027 -0.000000539 0.000000450 8 7 -0.000000278 0.000000016 0.000000006 9 7 -0.000000426 -0.000002193 -0.000001131 10 6 0.000000996 -0.000000795 0.000000281 11 6 0.000000990 -0.000000185 0.000000459 12 6 0.000000514 0.000000191 0.000000398 13 6 0.000000024 0.000000343 0.000000193 14 6 -0.000000192 0.000000691 0.000000115 15 6 -0.000000639 0.000000849 -0.000000047 16 6 -0.000000007 0.000000379 0.000000195 17 6 -0.000000043 0.000000291 0.000000115 18 6 -0.000000077 -0.000000011 -0.000000365 19 6 -0.000000542 -0.000001715 -0.000001088 20 6 -0.000000252 -0.000000505 -0.000000333 21 6 -0.000000081 -0.000000654 -0.000000330 22 6 -0.000000075 -0.000001113 -0.000000547 23 6 -0.000000288 -0.000001401 -0.000000732 24 6 -0.000000523 -0.000001217 -0.000000729 25 6 -0.000000441 -0.000000785 -0.000000586 26 6 -0.000000005 0.000000549 0.000000254 27 6 -0.000000129 0.000000366 -0.000000005 28 6 -0.000000220 0.000000588 0.000000069 29 6 -0.000000060 0.000000948 0.000000379 30 6 0.000000165 0.000001129 0.000000524 31 6 0.000000076 0.000001003 0.000000470 32 1 0.000001041 -0.000001173 0.000000165 33 1 0.000000976 0.000000182 0.000000662 34 1 -0.000000189 -0.000000167 -0.000000138 35 1 -0.000000041 0.000000987 0.000000371 36 1 -0.000000042 0.000000290 0.000000106 37 1 0.000000095 -0.000000472 -0.000000144 38 1 -0.000000028 -0.000001218 -0.000000519 39 1 -0.000000678 -0.000001405 -0.000000976 40 1 -0.000000562 -0.000000648 -0.000000583 41 1 -0.000000312 0.000000073 -0.000000153 42 1 -0.000000088 0.000001102 0.000000407 43 1 0.000000265 0.000001441 0.000000757 44 1 0.000000660 0.000000479 0.000000587 45 1 0.000000536 0.000000036 0.000000351 46 1 -0.000000806 0.000000566 -0.000000257 47 1 -0.000000806 0.000001079 -0.000000044 48 1 -0.000000681 0.000001044 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002193 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 0.000000212 RMS 0.000000048 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= -5.91D-11 DEPred=-1.67D-12 R= 3.54D+01 Trust test= 3.54D+01 RLast= 9.21D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 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 0.00261 0.00318 0.00428 0.00520 Eigenvalues --- 0.00853 0.01002 0.01311 0.01534 0.01658 Eigenvalues --- 0.01840 0.01968 0.02088 0.02125 0.02128 Eigenvalues --- 0.02177 0.02190 0.02219 0.02229 0.02234 Eigenvalues --- 0.02238 0.02243 0.02265 0.02266 0.02285 Eigenvalues --- 0.02291 0.02300 0.02315 0.02350 0.02483 Eigenvalues --- 0.02518 0.02736 0.02895 0.03402 0.04387 Eigenvalues --- 0.04791 0.04986 0.05162 0.05455 0.05536 Eigenvalues --- 0.05612 0.06007 0.06753 0.07039 0.07190 Eigenvalues --- 0.07391 0.08545 0.08585 0.09577 0.12738 Eigenvalues --- 0.14952 0.15720 0.15840 0.15976 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16031 0.16143 0.16235 0.17418 0.17468 Eigenvalues --- 0.18809 0.19421 0.21307 0.22025 0.22188 Eigenvalues --- 0.22558 0.23056 0.23282 0.23441 0.23699 Eigenvalues --- 0.24137 0.24545 0.24872 0.24972 0.25000 Eigenvalues --- 0.25304 0.25444 0.25809 0.26617 0.27345 Eigenvalues --- 0.28582 0.29426 0.29599 0.30318 0.31299 Eigenvalues --- 0.33063 0.33317 0.34078 0.34534 0.34652 Eigenvalues --- 0.34713 0.34962 0.35020 0.35261 0.35488 Eigenvalues --- 0.35536 0.35572 0.35597 0.35618 0.35729 Eigenvalues --- 0.35933 0.36055 0.36102 0.36319 0.37653 Eigenvalues --- 0.39552 0.40610 0.40974 0.42711 0.42816 Eigenvalues --- 0.43477 0.45279 0.46066 0.46123 0.46978 Eigenvalues --- 0.47055 0.47356 0.47463 0.47892 0.48337 Eigenvalues --- 0.48598 0.49000 0.50330 0.51947 0.52593 Eigenvalues --- 0.52797 0.53834 0.54847 0.55940 0.60074 Eigenvalues --- 0.66229 0.67391 1.31259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.69224003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21995233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -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 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.705553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978184 7.926492 6.674000 2 9 0 -1.988338 10.819590 2.821613 3 9 0 2.368712 9.374744 -0.053910 4 8 0 1.084363 8.418136 4.471008 5 7 0 1.125671 11.198102 5.088924 6 7 0 2.144302 10.918983 5.933781 7 7 0 2.700488 12.625121 4.565948 8 7 0 -0.492535 7.381469 6.490033 9 7 0 3.769639 4.254538 11.989564 10 6 0 3.060396 11.797984 5.581576 11 6 0 1.478408 12.214598 4.284365 12 6 0 -0.101746 10.427995 5.116288 13 6 0 -0.055009 9.191342 4.180185 14 6 0 -1.351355 8.339589 4.374185 15 6 0 -1.369542 7.118382 3.444121 16 6 0 -1.478633 7.879730 5.803597 17 6 0 -2.193943 7.228493 8.034321 18 6 0 -0.874658 7.012514 7.765520 19 6 0 2.985513 4.722241 11.278205 20 6 0 0.120911 6.429462 8.682172 21 6 0 -0.114436 6.371125 10.060135 22 6 0 0.818309 5.809805 10.914034 23 6 0 2.013886 5.301495 10.396963 24 6 0 2.264279 5.361311 9.023429 25 6 0 1.322264 5.921811 8.177746 26 6 0 0.070371 9.649149 2.730452 27 6 0 1.179547 9.294261 1.966898 28 6 0 1.284307 9.733457 0.659020 29 6 0 0.321853 10.524084 0.058193 30 6 0 -0.789955 10.885350 0.808456 31 6 0 -0.892058 10.445684 2.114850 32 1 0 4.019497 11.849508 6.077749 33 1 0 0.822143 12.620272 3.528092 34 1 0 0.911355 7.972176 5.323318 35 1 0 -2.207660 8.975368 4.141047 36 1 0 -2.744213 7.002664 8.934927 37 1 0 -1.027452 6.781949 10.475337 38 1 0 0.629028 5.770706 11.980295 39 1 0 3.191422 4.966956 8.624132 40 1 0 1.510880 5.962771 7.112263 41 1 0 1.954273 8.676531 2.399723 42 1 0 0.442380 10.846400 -0.968796 43 1 0 -1.578172 11.502448 0.394350 44 1 0 -0.929926 11.080883 4.842098 45 1 0 -0.239476 10.104776 6.147344 46 1 0 -0.487738 6.499152 3.616999 47 1 0 -2.260812 6.514965 3.627511 48 1 0 -1.377718 7.428444 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918404 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647492 4.234262 4.799952 0.000000 5 N 5.482475 3.870532 5.596296 2.848112 0.000000 6 N 5.978527 5.174377 6.187688 3.085030 1.352516 7 N 7.666050 5.318622 5.658455 4.507726 2.188592 8 N 2.551342 5.245514 7.415058 2.763648 4.375888 9 N 9.341926 12.661182 13.161473 9.004162 10.140142 10 C 7.255777 5.836468 6.173267 4.069575 2.084640 11 C 6.630190 4.012981 5.260993 3.821417 1.343503 12 C 4.117995 2.996349 5.826101 2.421317 1.449264 13 C 4.045233 2.869611 4.882174 1.407336 2.499380 14 C 2.847169 2.994433 5.875242 2.438907 3.849365 15 C 3.697687 3.803862 5.594813 2.960660 5.057231 16 C 1.734486 4.218389 7.165719 2.938473 4.278405 17 C 1.718345 6.333291 9.531196 4.985954 5.954242 18 C 2.539999 6.338480 8.788804 4.082566 5.355804 19 C 8.187284 11.551225 12.265524 7.975710 9.148934 20 C 3.984752 7.620257 9.489280 4.755730 6.054825 21 C 4.699588 8.700376 10.838895 6.071714 7.039212 22 C 6.072200 9.922827 11.636509 6.956060 7.941041 23 C 6.758093 10.190834 11.222210 6.759764 7.983369 24 C 6.291533 9.291936 9.925554 5.609003 7.130560 25 C 4.977334 7.977248 8.987656 4.475281 6.117084 26 C 5.273785 2.369921 3.620821 2.360743 3.012524 27 C 6.427623 3.618378 2.346115 2.654661 3.657125 28 C 7.590384 4.070221 1.346432 4.037487 4.668447 29 C 7.836239 3.613973 2.350146 4.948674 5.138938 30 C 6.924435 2.343768 3.605937 4.797343 4.699984 31 C 5.611069 1.356890 4.059933 3.683567 3.671850 32 H 8.044446 6.910661 6.815189 4.792801 3.126713 33 H 6.809611 3.411799 5.075044 4.314603 2.133282 34 H 4.117638 4.772265 5.745056 0.977366 3.241523 35 H 2.847754 2.278193 6.220960 3.355116 4.117052 36 H 2.453567 7.246576 10.609805 6.048812 6.882546 37 H 4.423290 8.706626 11.363167 6.571821 7.290528 38 H 6.768763 10.780690 12.682180 7.975312 8.786027 39 H 7.115188 9.734088 9.768002 5.796445 7.456018 40 H 4.919347 7.364978 7.983199 3.631386 5.625921 41 H 6.569714 4.507202 2.584488 2.261356 3.778453 42 H 8.867833 4.502923 2.591051 5.991668 6.106272 43 H 7.360808 2.554630 4.506213 5.763784 5.426087 44 H 4.183469 2.295838 6.145146 3.359358 2.073678 45 H 3.538758 3.824913 6.766915 2.721655 2.044319 46 H 4.193432 4.642265 5.468447 2.623611 5.181678 47 H 3.433383 4.387882 6.569908 3.940018 5.961189 48 H 4.592879 3.471636 4.882133 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433770 0.000000 9 N 9.150358 11.239208 7.628149 0.000000 10 C 1.317543 1.358377 5.740577 9.923150 0.000000 11 C 2.200591 1.319582 5.666456 11.312929 2.087823 12 C 2.440101 3.603159 3.364701 10.017041 3.477428 13 C 3.301032 4.419549 2.966896 9.999318 4.297002 14 C 4.615759 5.900846 2.476365 10.045209 5.734269 15 C 5.743698 6.938862 3.180556 10.374844 6.789090 16 C 4.730715 6.443257 1.300711 8.885525 6.000399 17 C 6.070614 8.068994 2.302828 7.749366 7.382702 18 C 5.265917 7.383785 1.381670 6.857001 6.569245 19 C 8.226185 10.372615 6.488058 1.157424 9.084236 20 C 5.639465 7.872974 2.467409 5.383525 6.861144 21 C 6.543065 8.787625 3.729527 4.825835 7.719317 22 C 7.257057 9.502070 4.874446 3.505135 8.325885 23 C 7.175874 9.386567 5.086505 2.591364 8.153987 24 C 6.359877 8.533601 4.254309 3.505569 7.342405 25 C 5.539210 7.738149 2.876190 4.826945 6.655119 26 C 4.021813 4.375268 4.426476 11.336558 4.656892 27 C 4.393932 4.490317 5.187812 11.513524 4.782481 28 C 5.474319 5.062744 6.533738 12.828743 5.625684 29 C 6.164398 5.512905 7.204709 13.912299 6.295253 30 C 5.905925 5.415602 6.681764 13.775875 6.200063 31 C 4.901808 4.864588 5.356422 12.552755 5.428517 32 H 2.098323 2.151024 6.363316 9.627852 1.081073 33 H 3.229524 2.146007 6.160076 12.258456 3.146860 34 H 3.252152 5.042272 1.918611 8.150426 4.395666 35 H 5.092260 6.131163 3.316611 10.936799 6.147739 36 H 6.945646 8.963524 3.345303 7.701511 8.242180 37 H 6.913813 9.108297 4.065489 5.629633 8.112953 38 H 8.084624 10.307594 5.830560 3.487448 9.120484 39 H 6.615216 8.680862 4.894465 3.488267 7.479122 40 H 5.133623 7.230892 2.532498 5.639868 6.228460 41 H 4.189781 4.565165 4.939099 10.715159 4.592512 42 H 7.109668 6.236690 8.277316 14.914503 7.118068 43 H 6.699443 6.080260 7.437636 14.682651 6.964981 44 H 3.266322 3.954850 4.073410 10.944001 4.121132 45 H 2.528031 4.182863 2.756425 9.188571 3.751827 46 H 5.641810 6.970853 3.005467 9.657297 6.672814 47 H 6.642235 7.926485 3.474430 10.554610 7.748801 48 H 6.090231 6.952527 4.187037 11.338823 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391504 1.551703 0.000000 14 C 4.799096 2.544342 1.563212 0.000000 15 C 5.898156 3.918799 2.562606 1.535153 0.000000 16 C 5.462896 2.976888 2.526360 1.506947 2.481668 17 C 7.239445 4.809264 4.825161 3.916770 4.664943 18 C 6.687079 4.391051 4.274780 3.672809 4.350932 19 C 10.359564 8.947403 8.921857 8.919593 9.277978 20 C 7.392652 5.362217 5.284583 4.937096 5.489376 21 C 8.369160 6.395308 6.521577 6.142870 6.775346 22 C 9.241732 7.469139 7.585658 7.340087 7.892951 23 C 9.243461 7.657834 7.619683 7.538483 7.942964 24 C 8.369220 6.821664 6.595850 6.599880 6.886263 25 C 7.401483 5.630810 5.344830 5.240322 5.575375 26 C 3.313418 2.515639 1.525462 2.537343 2.997908 27 C 3.740099 3.584093 2.536407 3.621035 3.662580 28 C 4.397370 4.719191 3.806082 4.763615 4.651700 29 C 4.696381 5.076712 4.348453 5.118538 5.091574 30 C 4.358248 4.386368 3.844264 4.417068 4.633864 31 C 3.668101 3.103794 2.557270 3.122688 3.614676 32 H 3.131557 4.464275 5.221896 6.638352 7.639456 33 H 1.080373 2.860423 3.598914 4.874855 5.922949 34 H 4.404442 2.664636 1.930539 2.481070 3.076173 35 H 4.909200 2.737900 2.163812 1.091708 2.153264 36 H 8.162261 5.770400 5.884700 4.952554 5.661454 37 H 8.609363 6.547518 6.810268 6.305174 7.047567 38 H 10.073356 8.327002 8.544611 8.268857 8.869993 39 H 8.619530 7.278246 6.937825 7.076265 7.229353 40 H 6.861734 5.150020 4.633871 4.619386 4.804949 41 H 4.036860 3.830740 2.733549 3.865127 3.816588 42 H 5.526394 6.123675 5.431264 6.168390 6.054339 43 H 4.998206 5.062705 4.689752 5.088634 5.344591 44 H 2.719641 1.089644 2.184942 2.812692 4.224809 45 H 3.297448 1.089273 2.176718 2.737928 4.183660 46 H 6.080907 4.222874 2.784299 2.169418 1.091289 47 H 6.848287 4.710607 3.511981 2.171148 1.091836 48 H 5.884171 4.244411 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254416 5.761670 10.287690 6.766972 27 C 4.877200 7.243028 6.561261 10.529261 7.377174 28 C 6.126729 8.530424 7.909931 11.864800 8.754476 29 C 6.576019 8.989370 8.553693 12.909111 9.548787 30 C 5.870218 8.219301 7.962837 12.722175 9.092856 31 C 4.531561 6.861877 6.611885 11.478695 7.764397 32 H 6.787026 7.986788 7.085043 8.883231 7.166512 33 H 5.739707 7.646840 7.230621 11.274898 8.085939 34 H 2.439520 4.188732 3.174137 7.094004 3.779771 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597048 2.932811 37 H 4.820149 2.742018 2.723896 4.581580 2.158338 38 H 6.858703 5.066065 4.644080 2.673056 3.401434 39 H 6.184584 5.870654 4.631903 2.673273 3.401518 40 H 3.784776 4.022183 2.686912 4.590047 2.148122 41 H 4.899601 7.145152 6.289959 9.773808 6.919516 42 H 7.639158 10.054629 9.629203 13.927021 10.618563 43 H 6.511063 8.775820 8.659595 13.610905 9.864586 44 H 3.387173 5.160323 5.010097 9.858319 6.122593 45 H 2.569922 3.956467 3.547398 8.105429 4.479193 46 H 2.769310 4.791222 4.198032 8.597382 5.102087 47 H 2.685095 4.464702 4.392277 9.448328 5.588337 48 H 3.436945 5.698719 5.407159 10.257732 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031428 9.070336 9.025228 7.924666 6.718132 27 C 8.701701 9.608495 9.365058 8.151035 7.068835 28 C 10.081801 10.989882 10.723903 9.488906 8.429788 29 C 10.838646 11.845682 11.705921 10.526286 9.386633 30 C 10.316400 11.422363 11.444668 10.359977 9.132613 31 C 8.962939 10.091698 10.173523 9.140118 7.882090 32 H 7.934827 8.373486 8.096576 7.338564 6.842707 33 H 9.088267 10.046622 10.107726 9.217971 8.169381 34 H 5.104218 5.995049 5.838663 4.726292 3.538446 35 H 6.797005 8.065398 8.393765 7.543030 6.170860 36 H 2.929276 4.246333 5.260326 5.271324 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262951 9.055497 8.680453 7.413519 6.432221 42 H 11.915345 12.911634 12.743472 11.543400 10.425210 43 H 11.040850 12.198895 12.304753 11.266720 10.006862 44 H 7.076351 8.228547 8.539548 7.771742 6.543312 45 H 5.409780 6.502848 6.797677 6.086141 4.904973 46 H 6.455210 7.444977 7.325327 6.172338 4.940632 47 H 6.782792 7.941766 8.097594 7.136055 5.821933 48 H 7.837320 8.942427 8.944933 7.838032 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713535 2.389470 1.382171 32 H 5.625084 5.611925 6.428185 7.187794 7.199020 33 H 3.166854 3.691533 4.096203 4.084667 3.606278 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037547 4.989293 5.046449 4.094396 36 H 7.308986 8.318698 9.600876 10.029833 9.215959 37 H 8.331224 9.141996 10.507888 11.150834 10.504423 38 H 10.045596 10.629517 12.012662 12.838437 12.368633 39 H 8.148580 8.190970 9.476266 10.606197 10.581283 40 H 5.904635 6.138680 7.477550 8.484060 8.322476 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740348 3.988567 4.921029 4.976216 4.040804 45 H 3.461033 4.488506 5.708020 6.129329 5.423656 46 H 3.319629 3.649015 4.727633 5.433288 5.217086 47 H 4.007772 4.724214 5.633693 5.956780 5.404697 48 H 2.671906 3.194784 3.927236 4.236246 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465189 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434502 5.026272 4.983532 0.000000 35 H 2.828093 7.126639 4.779199 3.483162 0.000000 36 H 7.861190 8.797905 8.573813 5.229421 5.211596 37 H 9.129021 8.395870 9.261276 5.631954 6.806410 38 H 11.022528 9.126179 10.880881 7.017230 8.931432 39 H 9.437267 7.385072 9.495070 5.012526 8.081801 40 H 7.130551 6.482056 7.592296 2.756349 5.633064 41 H 3.363428 5.278334 4.255353 3.182955 4.521416 42 H 3.383810 7.965915 4.849005 6.933384 6.052600 43 H 2.132515 7.984696 4.102607 6.554028 4.562907 44 H 2.800499 5.158915 2.676953 3.644990 2.560717 45 H 4.099157 4.603019 3.783548 2.559573 3.028950 46 H 4.242056 7.415981 6.260336 2.653071 3.060132 47 H 4.428564 8.596702 6.840268 3.880963 2.513986 48 H 3.069156 7.887775 5.750809 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317077 0.000000 38 H 4.708582 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744396 4.292371 4.950988 2.470145 0.000000 41 H 8.221100 8.814514 10.098884 7.350833 5.456109 42 H 11.091096 12.233085 13.909582 11.582287 9.502371 43 H 9.723638 11.145075 13.113302 11.540840 9.239081 44 H 6.055968 7.086870 9.032284 8.286699 6.107885 45 H 4.864917 5.513040 7.318592 6.656030 4.599024 46 H 5.798755 6.885351 8.468915 6.399627 4.061902 47 H 5.351652 6.963129 8.869842 7.555753 5.164695 48 H 6.691880 8.110830 9.929619 8.105669 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975341 4.514466 0.000000 45 H 4.571332 7.187098 6.069804 1.770076 0.000000 46 H 3.490868 6.386956 6.050411 4.763261 4.411893 47 H 4.893544 6.869834 5.982834 4.908573 4.829295 48 H 3.558074 5.131262 4.544438 4.417569 4.745171 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456047571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000001 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2850 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000037 0.000000651 0.000000302 2 9 0.000000118 0.000001281 0.000000670 3 9 -0.000000449 0.000000374 -0.000000057 4 8 -0.000000291 0.000000216 -0.000000339 5 7 0.000000741 -0.000000820 0.000000598 6 7 0.000000630 -0.000000536 0.000000154 7 7 0.000001282 -0.000000535 0.000000632 8 7 -0.000000082 0.000000104 -0.000000482 9 7 -0.000000402 -0.000002184 -0.000001086 10 6 0.000001036 -0.000000614 -0.000000033 11 6 0.000000728 0.000000058 0.000000492 12 6 0.000000742 0.000000778 0.000000365 13 6 -0.000000019 -0.000000259 0.000000275 14 6 -0.000000155 0.000000827 0.000000016 15 6 -0.000000790 0.000000633 -0.000000163 16 6 -0.000000134 0.000000773 0.000000099 17 6 0.000000110 0.000000233 0.000000039 18 6 -0.000000434 -0.000000122 0.000000514 19 6 -0.000000433 -0.000001787 -0.000001041 20 6 -0.000000236 -0.000000512 -0.000000569 21 6 -0.000000016 -0.000000692 -0.000000176 22 6 -0.000000463 -0.000001024 -0.000000472 23 6 -0.000000216 -0.000001422 -0.000000755 24 6 -0.000000405 -0.000001172 -0.000000904 25 6 -0.000000556 -0.000000721 -0.000000560 26 6 0.000000293 0.000000598 0.000000120 27 6 -0.000000497 0.000000429 0.000000315 28 6 -0.000000133 0.000000609 -0.000000109 29 6 -0.000000017 0.000000898 0.000000469 30 6 -0.000000062 0.000001215 0.000000632 31 6 0.000000552 0.000000815 0.000000259 32 1 0.000001006 -0.000001287 0.000000161 33 1 0.000000937 0.000000209 0.000000679 34 1 -0.000000143 -0.000000189 -0.000000111 35 1 0.000000076 0.000000836 0.000000522 36 1 -0.000000081 0.000000260 0.000000057 37 1 0.000000068 -0.000000528 -0.000000153 38 1 -0.000000056 -0.000001267 -0.000000557 39 1 -0.000000631 -0.000001347 -0.000000981 40 1 -0.000000476 -0.000000609 -0.000000624 41 1 -0.000000318 0.000000027 -0.000000128 42 1 -0.000000055 0.000001107 0.000000348 43 1 0.000000268 0.000001471 0.000000742 44 1 0.000000707 0.000000391 0.000000727 45 1 0.000000493 0.000000069 0.000000327 46 1 -0.000000768 0.000000606 -0.000000231 47 1 -0.000000741 0.000001125 -0.000000043 48 1 -0.000000692 0.000001032 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000108 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= 7.50D-11 DEPred=-2.71D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00287 0.00306 0.00431 0.00640 Eigenvalues --- 0.00850 0.01018 0.01291 0.01569 0.01656 Eigenvalues --- 0.01841 0.01966 0.02104 0.02126 0.02130 Eigenvalues --- 0.02177 0.02190 0.02220 0.02229 0.02234 Eigenvalues --- 0.02239 0.02241 0.02264 0.02267 0.02287 Eigenvalues --- 0.02294 0.02302 0.02318 0.02352 0.02482 Eigenvalues --- 0.02521 0.02718 0.02883 0.03379 0.04371 Eigenvalues --- 0.04790 0.04994 0.05176 0.05458 0.05541 Eigenvalues --- 0.05613 0.06009 0.06753 0.07076 0.07279 Eigenvalues --- 0.07587 0.08478 0.08568 0.09605 0.12777 Eigenvalues --- 0.15038 0.15674 0.15834 0.15977 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16028 0.16137 0.16235 0.17395 0.17503 Eigenvalues --- 0.18784 0.19377 0.21512 0.22028 0.22083 Eigenvalues --- 0.22611 0.23061 0.23285 0.23464 0.23706 Eigenvalues --- 0.24137 0.24550 0.24876 0.24978 0.25003 Eigenvalues --- 0.25248 0.25603 0.25810 0.26533 0.26850 Eigenvalues --- 0.28564 0.29434 0.29591 0.30394 0.31284 Eigenvalues --- 0.33045 0.33353 0.34057 0.34560 0.34663 Eigenvalues --- 0.34712 0.34918 0.34994 0.35276 0.35490 Eigenvalues --- 0.35535 0.35573 0.35596 0.35615 0.35723 Eigenvalues --- 0.35936 0.36040 0.36106 0.36313 0.37762 Eigenvalues --- 0.39486 0.40403 0.40889 0.42765 0.42798 Eigenvalues --- 0.43496 0.45312 0.45952 0.46117 0.46983 Eigenvalues --- 0.47063 0.47346 0.47447 0.47992 0.48330 Eigenvalues --- 0.48604 0.49134 0.50248 0.51867 0.52357 Eigenvalues --- 0.52794 0.53806 0.54891 0.55944 0.60109 Eigenvalues --- 0.66290 0.67423 1.31238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.88229660D-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= 2.25311511D-03 Quartic linear search produced a step of -0.87626. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 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2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 -0.00000 0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 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D101 -3.12682 -0.00000 -0.00000 0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000035 0.000004 NO Predicted change in Energy=-4.891803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926465 6.673993 2 9 0 -1.988323 10.819606 2.821624 3 9 0 2.368705 9.374723 -0.053914 4 8 0 1.084360 8.418117 4.471002 5 7 0 1.125690 11.198096 5.088912 6 7 0 2.144347 10.918960 5.933731 7 7 0 2.700483 12.625139 4.565929 8 7 0 -0.492536 7.381477 6.490040 9 7 0 3.769640 4.254562 11.989579 10 6 0 3.060426 11.797976 5.581523 11 6 0 1.478397 12.214617 4.284372 12 6 0 -0.101726 10.427988 5.116294 13 6 0 -0.055006 9.191336 4.180187 14 6 0 -1.351359 8.339597 4.374190 15 6 0 -1.369566 7.118394 3.444121 16 6 0 -1.478636 7.879732 5.803601 17 6 0 -2.193954 7.228465 8.034314 18 6 0 -0.874664 7.012507 7.765522 19 6 0 2.985512 4.722259 11.278218 20 6 0 0.120907 6.429460 8.682176 21 6 0 -0.114465 6.371079 10.060133 22 6 0 0.818281 5.809765 10.914035 23 6 0 2.013885 5.301507 10.396973 24 6 0 2.264301 5.361367 9.023445 25 6 0 1.322285 5.921860 8.177759 26 6 0 0.070375 9.649146 2.730455 27 6 0 1.179545 9.294249 1.966897 28 6 0 1.284305 9.733445 0.659020 29 6 0 0.321856 10.524082 0.058196 30 6 0 -0.789946 10.885357 0.808463 31 6 0 -0.892049 10.445690 2.114857 32 1 0 4.019542 11.849490 6.077669 33 1 0 0.822106 12.620309 3.528131 34 1 0 0.911355 7.972166 5.323318 35 1 0 -2.207659 8.975386 4.141060 36 1 0 -2.744228 7.002623 8.934914 37 1 0 -1.027502 6.781861 10.475329 38 1 0 0.628981 5.770631 11.980291 39 1 0 3.191464 4.967053 8.624155 40 1 0 1.510920 5.962854 7.112281 41 1 0 1.954266 8.676511 2.399719 42 1 0 0.442383 10.846398 -0.968793 43 1 0 -1.578159 11.502462 0.394361 44 1 0 -0.929909 11.080877 4.842116 45 1 0 -0.239444 10.104767 6.147350 46 1 0 -0.487765 6.499156 3.616988 47 1 0 -2.260839 6.514983 3.627518 48 1 0 -1.377750 7.428460 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715018 5.416651 0.000000 4 O 4.647498 4.234263 4.799948 0.000000 5 N 5.482511 3.870521 5.596288 2.848123 0.000000 6 N 5.978582 5.174365 6.187641 3.085023 1.352516 7 N 7.666085 5.318595 5.658466 4.507760 2.188592 8 N 2.551342 5.245512 7.415057 2.763646 4.375888 9 N 9.341927 12.661175 13.161474 9.004161 10.140135 10 C 7.255827 5.836447 6.173231 4.069587 2.084640 11 C 6.630214 4.012959 5.261024 3.821453 1.343503 12 C 4.118024 2.996352 5.826101 2.421318 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994434 5.875242 2.438907 3.849366 15 C 3.697667 3.803859 5.594814 2.960661 5.057233 16 C 1.734487 4.218392 7.165718 2.938473 4.278415 17 C 1.718345 6.333302 9.531197 4.985961 5.954275 18 C 2.539999 6.338484 8.788805 4.082570 5.355820 19 C 8.187284 11.551220 12.265525 7.975709 9.148929 20 C 3.984752 7.620257 9.489281 4.755732 6.054834 21 C 4.699586 8.700388 10.838909 6.071732 7.039255 22 C 6.072199 9.922835 11.636522 6.956074 7.941074 23 C 6.758094 10.190830 11.222211 6.759764 7.983367 24 C 6.291535 9.291920 9.925541 5.608985 7.130524 25 C 4.977336 7.977232 8.987641 4.475260 6.117049 26 C 5.273794 2.369921 3.620821 2.360742 3.012517 27 C 6.427627 3.618378 2.346115 2.654658 3.657118 28 C 7.590388 4.070221 1.346432 4.037484 4.668438 29 C 7.836244 3.613973 2.350146 4.948672 5.138925 30 C 6.924444 2.343768 3.605937 4.797342 4.699970 31 C 5.611081 1.356890 4.059933 3.683567 3.671838 32 H 8.044504 6.910639 6.815133 4.792806 3.126712 33 H 6.809619 3.411773 5.075120 4.314650 2.133282 34 H 4.117646 4.772266 5.745055 0.977366 3.241529 35 H 2.847756 2.278194 6.220963 3.355115 4.117047 36 H 2.453566 7.246590 10.609805 6.048819 6.882586 37 H 4.423288 8.706651 11.363191 6.571852 7.290600 38 H 6.768761 10.780706 12.682200 7.975335 8.786079 39 H 7.115191 9.734061 9.767977 5.796413 7.455954 40 H 4.919351 7.364950 7.983170 3.631339 5.625849 41 H 6.569715 4.507202 2.584488 2.261353 3.778450 42 H 8.867838 4.502923 2.591051 5.991665 6.106259 43 H 7.360819 2.554630 4.506213 5.763783 5.426072 44 H 4.183487 2.295843 6.145155 3.359359 2.073677 45 H 3.538801 3.824923 6.766911 2.721652 2.044321 46 H 4.193416 4.642259 5.468439 2.623609 5.181682 47 H 3.433350 4.387882 6.569911 3.940017 5.961191 48 H 4.592859 3.471630 4.882140 3.367363 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447068 6.433783 0.000000 9 N 9.150359 11.239227 7.628150 0.000000 10 C 1.317543 1.358377 5.740593 9.923168 0.000000 11 C 2.200591 1.319582 5.666461 11.312934 2.087823 12 C 2.440103 3.603158 3.364690 10.017021 3.477428 13 C 3.301023 4.419561 2.966891 9.999312 4.297002 14 C 4.615760 5.900852 2.476367 10.045212 5.734273 15 C 5.743696 6.938875 3.180569 10.374865 6.789094 16 C 4.730734 6.443272 1.300711 8.885526 6.000420 17 C 6.070671 8.069033 2.302828 7.749366 7.382758 18 C 5.265953 7.383814 1.381671 6.857002 6.569284 19 C 8.226190 10.372636 6.488059 1.157424 9.084256 20 C 5.639492 7.873000 2.467409 5.383526 6.861179 21 C 6.543137 8.787688 3.729531 4.825835 7.719397 22 C 7.257117 9.502129 4.874449 3.505135 8.325957 23 C 7.175885 9.386590 5.086506 2.591363 8.154012 24 C 6.359839 8.533585 4.254308 3.505569 7.342382 25 C 5.539174 7.738132 2.876187 4.826945 6.655096 26 C 4.021786 4.375268 4.426474 11.336555 4.656872 27 C 4.393894 4.490328 5.187811 11.513522 4.782456 28 C 5.474276 5.062746 6.533737 12.828742 5.625649 29 C 6.164359 5.512891 7.204708 13.912296 6.295213 30 C 5.905894 5.415579 6.681763 13.775871 6.200027 31 C 4.901784 4.864570 5.356421 12.552751 5.428490 32 H 2.098323 2.151024 6.363335 9.627879 1.081073 33 H 3.229524 2.146008 6.160077 12.258458 3.146860 34 H 3.252148 5.042298 1.918611 8.150424 4.395679 35 H 5.092259 6.131155 3.316609 10.936797 6.147736 36 H 6.945715 8.963570 3.345303 7.701513 8.242248 37 H 6.913922 9.108390 4.065495 5.629633 8.113069 38 H 8.084708 10.307675 5.830564 3.487448 9.120583 39 H 6.615136 8.680814 4.894461 3.488268 7.479057 40 H 5.133536 7.230837 2.532492 5.639868 6.228390 41 H 4.189743 4.565191 4.939097 10.715159 4.592494 42 H 7.109627 6.236673 8.277315 14.914501 7.118025 43 H 6.699414 6.080227 7.437635 14.682646 6.964944 44 H 3.266326 3.954841 4.073390 10.943974 4.121131 45 H 2.528043 4.182862 2.756411 9.188541 3.751834 46 H 5.641806 6.970874 3.005486 9.657328 6.672821 47 H 6.642235 7.926495 3.474441 10.554631 7.748806 48 H 6.090223 6.952538 4.187049 11.338847 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976891 2.526361 1.506948 2.481668 17 C 7.239470 4.809283 4.825169 3.916770 4.664933 18 C 6.687095 4.391054 4.274782 3.672811 4.350936 19 C 10.359570 8.947385 8.921852 8.919596 9.277998 20 C 7.392665 5.362211 5.284582 4.937098 5.489386 21 C 8.369202 6.395328 6.521591 6.142875 6.775350 22 C 9.241769 7.469150 7.585668 7.340093 7.892958 23 C 9.243469 7.657819 7.619678 7.538486 7.942982 24 C 8.369198 6.821624 6.595831 6.599880 6.886289 25 C 7.401460 5.630769 5.344809 5.240321 5.575399 26 C 3.313431 2.515639 1.525462 2.537343 2.997908 27 C 3.740127 3.584092 2.536407 3.621035 3.662581 28 C 4.397393 4.719191 3.806082 4.763615 4.651700 29 C 4.696388 5.076713 4.348454 5.118538 5.091572 30 C 4.358241 4.386370 3.844265 4.417068 4.633861 31 C 3.668094 3.103796 2.557271 3.122688 3.614674 32 H 3.131557 4.464276 5.221892 6.638356 7.639458 33 H 1.080373 2.860420 3.598939 4.874860 5.922969 34 H 4.404467 2.664630 1.930538 2.481074 3.076184 35 H 4.909191 2.737898 2.163811 1.091708 2.153264 36 H 8.162290 5.770424 5.884709 4.952553 5.661440 37 H 8.609431 6.547561 6.810296 6.305182 7.047563 38 H 10.073411 8.327026 8.544628 8.268863 8.869997 39 H 8.619483 7.278187 6.937794 7.076263 7.229385 40 H 6.861681 5.149953 4.633832 4.619382 4.804984 41 H 4.036900 3.830738 2.733548 3.865127 3.816591 42 H 5.526400 6.123676 5.431264 6.168390 6.054336 43 H 4.998188 5.062707 4.689753 5.088634 5.344587 44 H 2.719628 1.089644 2.184942 2.812684 4.224803 45 H 3.297443 1.089273 2.176718 2.737933 4.183664 46 H 6.080928 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511981 2.171149 1.091836 48 H 5.884185 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287686 6.766972 27 C 4.877200 7.243031 6.561263 10.529260 7.377175 28 C 6.126730 8.530427 7.909932 11.864800 8.754476 29 C 6.576020 8.989374 8.553695 12.909109 9.548787 30 C 5.870220 8.219308 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478690 7.764397 32 H 6.787050 7.986855 7.085090 8.883262 7.166557 33 H 5.739708 7.646848 7.230626 11.274900 8.085943 34 H 2.439523 4.188739 3.174141 7.094002 3.779772 35 H 2.120372 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673056 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289960 9.773808 6.919517 42 H 7.639159 10.054633 9.629205 13.927019 10.618564 43 H 6.511065 8.775827 8.659597 13.610900 9.864586 44 H 3.387165 5.160331 5.010089 9.858293 6.122577 45 H 2.569930 3.956495 3.547402 8.105402 4.479182 46 H 2.769313 4.791215 4.198042 8.597410 5.102104 47 H 2.685092 4.464681 4.392275 9.448347 5.588344 48 H 3.436944 5.698709 5.407163 10.257755 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031442 9.070347 9.025225 7.924650 6.718114 27 C 8.701715 9.608508 9.365057 8.151020 7.068818 28 C 10.081815 10.989895 10.723903 9.488892 8.429773 29 C 10.838660 11.845694 11.705920 10.526272 9.386618 30 C 10.316413 11.422374 11.444666 10.359962 9.132598 31 C 8.962952 10.091708 10.173520 9.140102 7.882074 32 H 7.934924 8.373576 8.096612 7.338542 6.842687 33 H 9.088294 10.046646 10.107729 9.217952 8.169360 34 H 5.104234 5.995061 5.838661 4.726274 3.538425 35 H 6.797006 8.065399 8.393763 7.543025 6.170855 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055510 8.680453 7.413504 6.432204 42 H 11.915359 12.911645 12.743472 11.543386 10.425196 43 H 11.040863 12.198905 12.304750 11.266705 10.006847 44 H 7.076358 8.228547 8.539524 7.771697 6.543267 45 H 5.409798 6.502854 6.797653 6.086091 4.904922 46 H 6.455220 7.444992 7.325354 6.172374 4.940666 47 H 6.782784 7.941765 8.097611 7.136087 5.821964 48 H 7.837325 8.942437 8.944953 7.838059 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625057 5.611888 6.428135 7.187742 7.198976 33 H 3.166891 3.691597 4.096268 4.084712 3.606296 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762824 4.037549 4.989296 5.046453 4.094399 36 H 7.308993 8.318702 9.600880 10.029839 9.215967 37 H 8.331250 9.142022 10.507913 11.150858 10.504447 38 H 10.045615 10.629537 12.012682 12.838456 12.368651 39 H 8.148551 8.190942 9.476240 10.606171 10.581257 40 H 5.904602 6.138647 7.477520 8.484032 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921038 4.976227 4.040814 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319623 3.649009 4.727625 5.433278 5.217076 47 H 4.007774 4.724216 5.633696 5.956781 5.404698 48 H 2.671910 3.194792 3.927241 4.236246 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026282 4.983563 0.000000 35 H 2.828095 7.126636 4.779186 3.483164 0.000000 36 H 7.861199 8.797985 8.573823 5.229429 5.211596 37 H 9.129046 8.396006 9.261322 5.631981 6.806415 38 H 11.022545 9.126301 10.880919 7.017249 8.931434 39 H 9.437240 7.385001 9.495033 5.012497 8.081794 40 H 7.130521 6.481982 7.592253 2.756303 5.633057 41 H 3.363428 5.278302 4.255425 3.182954 4.521417 42 H 3.383810 7.965857 4.849049 6.933383 6.052604 43 H 2.132515 7.984652 4.102605 6.554029 4.562910 44 H 2.800507 5.158916 2.676932 3.644982 2.560706 45 H 4.099162 4.603029 3.783537 2.559562 3.028955 46 H 4.242048 7.415985 6.260365 2.653084 3.060131 47 H 4.428565 8.596707 6.840280 3.880971 2.513988 48 H 3.069153 7.887770 5.750833 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098904 7.350805 5.456073 42 H 11.091100 12.233109 13.909601 11.582262 9.502344 43 H 9.723647 11.145099 13.113319 11.540814 9.239055 44 H 6.055981 7.086900 9.032297 8.286638 6.107819 45 H 4.864951 5.513088 7.318613 6.655960 4.598947 46 H 5.798745 6.885353 8.468926 6.399671 4.061950 47 H 5.351626 6.963107 8.869832 7.555797 5.164744 48 H 6.691866 8.110828 9.929626 8.105703 5.719943 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975352 4.514476 0.000000 45 H 4.571325 7.187100 6.069811 1.770076 0.000000 46 H 3.490864 6.386946 6.050402 4.763255 4.411896 47 H 4.893547 6.869836 5.982835 4.908565 4.829300 48 H 3.558085 5.131262 4.544431 4.417565 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449312636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2941 2804. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000780 0.000000318 2 9 0.000000345 0.000001172 0.000000666 3 9 -0.000000383 0.000000363 -0.000000117 4 8 -0.000000142 0.000000050 -0.000000127 5 7 0.000000676 -0.000000216 0.000000463 6 7 0.000000713 -0.000000557 0.000000238 7 7 0.000001212 -0.000000498 0.000000486 8 7 -0.000000215 0.000000092 -0.000000194 9 7 -0.000000531 -0.000002095 -0.000001207 10 6 0.000000967 -0.000000820 0.000000174 11 6 0.000000887 -0.000000190 0.000000504 12 6 0.000000534 0.000000203 0.000000361 13 6 -0.000000010 0.000000334 0.000000109 14 6 -0.000000162 0.000000717 0.000000224 15 6 -0.000000626 0.000000852 -0.000000048 16 6 -0.000000100 0.000000500 0.000000054 17 6 -0.000000080 0.000000182 0.000000031 18 6 -0.000000216 -0.000000043 0.000000050 19 6 -0.000000191 -0.000001949 -0.000000802 20 6 -0.000000233 -0.000000528 -0.000000347 21 6 -0.000000057 -0.000000644 -0.000000345 22 6 -0.000000310 -0.000001072 -0.000000505 23 6 -0.000000421 -0.000001313 -0.000000808 24 6 -0.000000456 -0.000001145 -0.000000943 25 6 -0.000000494 -0.000000793 -0.000000577 26 6 0.000000011 0.000000555 0.000000179 27 6 -0.000000258 0.000000383 0.000000093 28 6 -0.000000250 0.000000579 0.000000123 29 6 -0.000000036 0.000000957 0.000000350 30 6 0.000000106 0.000001172 0.000000571 31 6 0.000000239 0.000000912 0.000000487 32 1 0.000001037 -0.000001200 0.000000135 33 1 0.000000944 0.000000225 0.000000656 34 1 -0.000000184 -0.000000201 -0.000000160 35 1 -0.000000026 0.000000902 0.000000394 36 1 -0.000000034 0.000000272 0.000000089 37 1 0.000000084 -0.000000509 -0.000000147 38 1 -0.000000030 -0.000001253 -0.000000515 39 1 -0.000000633 -0.000001379 -0.000000961 40 1 -0.000000522 -0.000000612 -0.000000596 41 1 -0.000000332 0.000000060 -0.000000176 42 1 -0.000000086 0.000001107 0.000000384 43 1 0.000000264 0.000001461 0.000000744 44 1 0.000000701 0.000000498 0.000000650 45 1 0.000000551 0.000000007 0.000000321 46 1 -0.000000804 0.000000561 -0.000000246 47 1 -0.000000795 0.000001086 -0.000000056 48 1 -0.000000676 0.000001037 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 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 0.000000232 RMS 0.000000050 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= -3.00D-11 DEPred=-4.89D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00292 0.00308 0.00438 0.00624 Eigenvalues --- 0.00851 0.01022 0.01284 0.01587 0.01656 Eigenvalues --- 0.01842 0.01965 0.02091 0.02126 0.02129 Eigenvalues --- 0.02177 0.02190 0.02219 0.02229 0.02235 Eigenvalues --- 0.02238 0.02240 0.02264 0.02265 0.02286 Eigenvalues --- 0.02295 0.02302 0.02323 0.02354 0.02483 Eigenvalues --- 0.02521 0.02712 0.02873 0.03383 0.04374 Eigenvalues --- 0.04796 0.04989 0.05176 0.05442 0.05541 Eigenvalues --- 0.05613 0.06007 0.06753 0.07102 0.07296 Eigenvalues --- 0.07668 0.08463 0.08566 0.09596 0.12761 Eigenvalues --- 0.15061 0.15613 0.15843 0.15978 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16128 0.16242 0.17396 0.17544 Eigenvalues --- 0.18757 0.19400 0.21458 0.22025 0.22058 Eigenvalues --- 0.22726 0.23070 0.23215 0.23452 0.23698 Eigenvalues --- 0.24139 0.24548 0.24884 0.24982 0.25002 Eigenvalues --- 0.25292 0.25611 0.25808 0.26461 0.27048 Eigenvalues --- 0.28593 0.29454 0.29608 0.30357 0.31267 Eigenvalues --- 0.33060 0.33206 0.34065 0.34547 0.34663 Eigenvalues --- 0.34708 0.34914 0.34993 0.35233 0.35491 Eigenvalues --- 0.35534 0.35571 0.35597 0.35616 0.35728 Eigenvalues --- 0.35930 0.36028 0.36102 0.36321 0.37714 Eigenvalues --- 0.39380 0.40550 0.40867 0.42778 0.42791 Eigenvalues --- 0.43490 0.45279 0.45982 0.46116 0.46990 Eigenvalues --- 0.47071 0.47334 0.47439 0.47957 0.48328 Eigenvalues --- 0.48605 0.49146 0.50157 0.51913 0.52452 Eigenvalues --- 0.52793 0.53821 0.54879 0.55934 0.60089 Eigenvalues --- 0.66451 0.67367 1.31185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.25103585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25861026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.297174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926438 6.673982 2 9 0 -1.988320 10.819621 2.821635 3 9 0 2.368688 9.374720 -0.053926 4 8 0 1.084357 8.418109 4.470993 5 7 0 1.125702 11.198082 5.088916 6 7 0 2.144357 10.918937 5.933734 7 7 0 2.700507 12.625111 4.565930 8 7 0 -0.492537 7.381481 6.490040 9 7 0 3.769648 4.254604 11.989596 10 6 0 3.060444 11.797945 5.581523 11 6 0 1.478416 12.214600 4.284376 12 6 0 -0.101719 10.427982 5.116297 13 6 0 -0.055007 9.191334 4.180185 14 6 0 -1.351362 8.339599 4.374189 15 6 0 -1.369576 7.118399 3.444115 16 6 0 -1.478637 7.879727 5.803598 17 6 0 -2.193962 7.228439 8.034303 18 6 0 -0.874667 7.012498 7.765518 19 6 0 2.985518 4.722292 11.278231 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114479 6.371063 10.060129 22 6 0 0.818269 5.809759 10.914036 23 6 0 2.013888 5.301528 10.396981 24 6 0 2.264316 5.361407 9.023456 25 6 0 1.322298 5.921889 8.177766 26 6 0 0.070371 9.649148 2.730454 27 6 0 1.179535 9.294247 1.966890 28 6 0 1.284293 9.733447 0.659014 29 6 0 0.321847 10.524092 0.058197 30 6 0 -0.789950 10.885372 0.808469 31 6 0 -0.892050 10.445701 2.114862 32 1 0 4.019561 11.849449 6.077667 33 1 0 0.822128 12.620298 3.528135 34 1 0 0.911355 7.972161 5.323311 35 1 0 -2.207660 8.975392 4.141064 36 1 0 -2.744239 7.002586 8.934898 37 1 0 -1.027528 6.781824 10.475321 38 1 0 0.628958 5.770611 11.980289 39 1 0 3.191492 4.967114 8.624171 40 1 0 1.510943 5.962896 7.112290 41 1 0 1.954254 8.676502 2.399706 42 1 0 0.442372 10.846412 -0.968792 43 1 0 -1.578160 11.502484 0.394373 44 1 0 -0.929898 11.080877 4.842124 45 1 0 -0.239437 10.104757 6.147352 46 1 0 -0.487777 6.499157 3.616978 47 1 0 -2.260851 6.514991 3.627512 48 1 0 -1.377761 7.428468 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482528 3.870520 5.596293 2.848120 0.000000 6 N 5.978599 5.174364 6.187649 3.085021 1.352516 7 N 7.666104 5.318595 5.658464 4.507750 2.188592 8 N 2.551342 5.245510 7.415059 2.763647 4.375876 9 N 9.341927 12.661167 13.161485 9.004163 10.140104 10 C 7.255844 5.836447 6.173235 4.069580 2.084640 11 C 6.630234 4.012958 5.261023 3.821446 1.343503 12 C 4.118041 2.996351 5.826103 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875240 2.438906 3.849365 15 C 3.697654 3.803863 5.594809 2.960660 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278415 17 C 1.718345 6.333308 9.531198 4.985966 5.954287 18 C 2.539999 6.338485 8.788808 4.082574 5.355818 19 C 8.187285 11.551213 12.265535 7.975711 9.148901 20 C 3.984752 7.620254 9.489286 4.755735 6.054822 21 C 4.699585 8.700388 10.838920 6.071742 7.039256 22 C 6.072198 9.922833 11.636534 6.956083 7.941068 23 C 6.758094 10.190824 11.222220 6.759766 7.983343 24 C 6.291535 9.291911 9.925545 5.608979 7.130486 25 C 4.977337 7.977225 8.987643 4.475254 6.117014 26 C 5.273798 2.369921 3.620821 2.360742 3.012518 27 C 6.427628 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836246 3.613972 2.350146 4.948672 5.138928 30 C 6.924448 2.343768 3.605938 4.797342 4.699972 31 C 5.611086 1.356890 4.059933 3.683567 3.671839 32 H 8.044520 6.910639 6.815138 4.792799 3.126712 33 H 6.809639 3.411773 5.075115 4.314642 2.133282 34 H 4.117652 4.772267 5.745056 0.977366 3.241520 35 H 2.847756 2.278198 6.220962 3.355115 4.117047 36 H 2.453565 7.246596 10.609806 6.048826 6.882601 37 H 4.423285 8.706655 11.363205 6.571867 7.290616 38 H 6.768759 10.780705 12.682216 7.975347 8.786081 39 H 7.115192 9.734049 9.767977 5.796402 7.455902 40 H 4.919354 7.364941 7.983165 3.631322 5.625800 41 H 6.569715 4.507202 2.584488 2.261353 3.778454 42 H 8.867839 4.502923 2.591051 5.991666 6.106262 43 H 7.360823 2.554630 4.506214 5.763784 5.426073 44 H 4.183508 2.295841 6.145156 3.359359 2.073677 45 H 3.538821 3.824920 6.766913 2.721652 2.044321 46 H 4.193402 4.642264 5.468435 2.623609 5.181680 47 H 3.433330 4.387887 6.569905 3.940017 5.961190 48 H 4.592848 3.471635 4.882133 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447054 6.433769 0.000000 9 N 9.150321 11.239184 7.628151 0.000000 10 C 1.317543 1.358377 5.740577 9.923122 0.000000 11 C 2.200591 1.319583 5.666450 11.312899 2.087823 12 C 2.440103 3.603158 3.364681 10.017001 3.477428 13 C 3.301023 4.419556 2.966889 9.999309 4.296999 14 C 4.615758 5.900849 2.476368 10.045215 5.734269 15 C 5.743694 6.938870 3.180577 10.374882 6.789089 16 C 4.730732 6.443270 1.300710 8.885527 6.000417 17 C 6.070682 8.069046 2.302828 7.749366 7.382769 18 C 5.265948 7.383810 1.381671 6.857002 6.569279 19 C 8.226154 10.372597 6.488060 1.157424 9.084215 20 C 5.639476 7.872985 2.467409 5.383526 6.861162 21 C 6.543137 8.787690 3.729532 4.825835 7.719398 22 C 7.257109 9.502120 4.874450 3.505135 8.325948 23 C 7.175854 9.386557 5.086507 2.591364 8.153977 24 C 6.359789 8.533533 4.254308 3.505570 7.342325 25 C 5.539129 7.738088 2.876187 4.826946 6.655048 26 C 4.021789 4.375265 4.426474 11.336555 4.656872 27 C 4.393900 4.490325 5.187811 11.513528 4.782457 28 C 5.474283 5.062744 6.533739 12.828749 5.625652 29 C 6.164364 5.512890 7.204710 13.912300 6.295216 30 C 5.905897 5.415578 6.681763 13.775870 6.200029 31 C 4.901786 4.864569 5.356420 12.552748 5.428491 32 H 2.098323 2.151024 6.363318 9.627826 1.081073 33 H 3.229524 2.146008 6.160068 12.258427 3.146860 34 H 3.252138 5.042285 1.918612 8.150425 4.395666 35 H 5.092258 6.131155 3.316608 10.936796 6.147735 36 H 6.945730 8.963589 3.345303 7.701513 8.242265 37 H 6.913941 9.108411 4.065497 5.629632 8.113090 38 H 8.084710 10.307677 5.830565 3.487448 9.120586 39 H 6.615069 8.680743 4.894461 3.488268 7.478979 40 H 5.133474 7.230776 2.532491 5.639868 6.228322 41 H 4.189750 4.565187 4.939099 10.715167 4.592496 42 H 7.109632 6.236673 8.277317 14.914506 7.118029 43 H 6.699417 6.080228 7.437635 14.682643 6.964946 44 H 3.266326 3.954843 4.073383 10.943953 4.121132 45 H 2.528042 4.182863 2.756398 9.188518 3.751834 46 H 5.641803 6.970866 3.005495 9.657350 6.672814 47 H 6.642233 7.926491 3.474450 10.554653 7.748802 48 H 6.090222 6.952532 4.187055 11.338864 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799098 2.544342 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239483 4.809294 4.825174 3.916770 4.664927 18 C 6.687093 4.391053 4.274784 3.672812 4.350939 19 C 10.359539 8.947367 8.921849 8.919599 9.278014 20 C 7.392652 5.362203 5.284582 4.937099 5.489394 21 C 8.369204 6.395329 6.521596 6.142877 6.775354 22 C 9.241763 7.469146 7.585671 7.340095 7.892966 23 C 9.243442 7.657803 7.619676 7.538488 7.942996 24 C 8.369156 6.821598 6.595823 6.599882 6.886308 25 C 7.401423 5.630745 5.344800 5.240322 5.575416 26 C 3.313428 2.515639 1.525462 2.537343 2.997908 27 C 3.740124 3.584094 2.536407 3.621033 3.662577 28 C 4.397391 4.719193 3.806082 4.763614 4.651697 29 C 4.696387 5.076713 4.348454 5.118538 5.091572 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668092 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221889 6.638351 7.639452 33 H 1.080373 2.860420 3.598935 4.874859 5.922966 34 H 4.404456 2.664626 1.930537 2.481075 3.076187 35 H 4.909192 2.737898 2.163811 1.091708 2.153264 36 H 8.162307 5.770439 5.884716 4.952553 5.661431 37 H 8.609449 6.547574 6.810306 6.305184 7.047562 38 H 10.073414 8.327028 8.544635 8.268865 8.870002 39 H 8.619426 7.278152 6.937781 7.076265 7.229408 40 H 6.861630 5.149919 4.633816 4.619384 4.805006 41 H 4.036897 3.830740 2.733548 3.865124 3.816584 42 H 5.526399 6.123677 5.431264 6.168390 6.054336 43 H 4.998188 5.062707 4.689753 5.088636 5.344590 44 H 2.719630 1.089644 2.184942 2.812686 4.224805 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080922 4.222873 2.784296 2.169417 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287687 6.766974 27 C 4.877200 7.243034 6.561266 10.529265 7.377178 28 C 6.126729 8.530428 7.909935 11.864806 8.754480 29 C 6.576021 8.989377 8.553697 12.909113 9.548790 30 C 5.870222 8.219311 7.962842 12.722171 9.092857 31 C 4.531565 6.861889 6.611890 11.478688 7.764397 32 H 6.787046 7.986866 7.085083 8.883213 7.166537 33 H 5.739709 7.646861 7.230625 11.274872 8.085933 34 H 2.439525 4.188746 3.174146 7.094003 3.779776 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773816 6.919522 42 H 7.639159 10.054635 9.629208 13.927024 10.618567 43 H 6.511067 8.775831 8.659599 13.610898 9.864586 44 H 3.387168 5.160343 5.010089 9.858274 6.122570 45 H 2.569930 3.956508 3.547399 8.105380 4.479172 46 H 2.769311 4.791208 4.198045 8.597431 5.102115 47 H 2.685091 4.464671 4.392278 9.448368 5.588354 48 H 3.436944 5.698703 5.407166 10.257771 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025226 7.924645 6.718109 27 C 8.701724 9.608517 9.365062 8.151019 7.068816 28 C 10.081824 10.989904 10.723909 9.488892 8.429772 29 C 10.838667 11.845700 11.705923 10.526271 9.386617 30 C 10.316417 11.422377 11.444666 10.359958 9.132595 31 C 8.962955 10.091710 10.173518 9.140096 7.882069 32 H 7.934924 8.373565 8.096571 7.338477 6.842632 33 H 9.088296 10.046641 10.107706 9.217915 8.169328 34 H 5.104243 5.995069 5.838663 4.726268 3.538418 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929267 4.246326 5.260328 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262977 9.055522 8.680461 7.413505 6.432203 42 H 11.915365 12.911652 12.743476 11.543386 10.425196 43 H 11.040865 12.198906 12.304749 11.266700 10.006843 44 H 7.076358 8.228542 8.539508 7.771672 6.543245 45 H 5.409798 6.502848 6.797634 6.086060 4.904894 46 H 6.455227 7.445003 7.325372 6.172398 4.940687 47 H 6.782786 7.941773 8.097629 7.136113 5.821987 48 H 7.837329 8.942445 8.944967 7.838077 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611889 6.428139 7.187746 7.198978 33 H 3.166886 3.691591 4.096262 4.084707 3.606293 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762824 4.037548 4.989294 5.046453 4.094400 36 H 7.308998 8.318705 9.600882 10.029841 9.215971 37 H 8.331260 9.142034 10.507925 11.150868 10.504455 38 H 10.045622 10.629549 12.012694 12.838465 12.368656 39 H 8.148543 8.190937 9.476237 10.606167 10.581250 40 H 5.904591 6.138638 7.477514 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319623 3.649006 4.727623 5.433279 5.217079 47 H 4.007773 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194786 3.927236 4.236245 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434503 5.026268 4.983553 0.000000 35 H 2.828097 7.126635 4.779188 3.483165 0.000000 36 H 7.861204 8.798002 8.573841 5.229436 5.211595 37 H 9.129054 8.396028 9.261339 5.631995 6.806413 38 H 11.022549 9.126303 10.880921 7.017259 8.931432 39 H 9.437231 7.384911 9.494983 5.012485 8.081793 40 H 7.130512 6.481907 7.592209 2.756284 5.633057 41 H 3.363428 5.278303 4.255419 3.182954 4.521415 42 H 3.383810 7.965862 4.849045 6.933384 6.052604 43 H 2.132515 7.984654 4.102604 6.554029 4.562912 44 H 2.800507 5.158916 2.676934 3.644979 2.560709 45 H 4.099161 4.603028 3.783538 2.559557 3.028954 46 H 4.242051 7.415977 6.260360 2.653089 3.060131 47 H 4.428567 8.596701 6.840278 3.880975 2.513988 48 H 3.069156 7.887765 5.750829 3.754154 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814555 10.098920 7.350801 5.456063 42 H 11.091102 12.233119 13.909611 11.582260 9.502340 43 H 9.723651 11.145104 13.113322 11.540807 9.239049 44 H 6.055996 7.086911 9.032296 8.286606 6.107790 45 H 4.864968 5.513102 7.318613 6.655921 4.598908 46 H 5.798735 6.885353 8.468934 6.399700 4.061978 47 H 5.351612 6.963100 8.869836 7.555830 5.164777 48 H 6.691858 8.110827 9.929631 8.105725 5.719964 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490859 6.386946 6.050406 4.763257 4.411895 47 H 4.893541 6.869834 5.982838 4.908567 4.829299 48 H 3.558077 5.131261 4.544435 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451891643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1618 1399. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000181 0.000000781 0.000000270 2 9 0.000000292 0.000001121 0.000000696 3 9 -0.000000463 0.000000418 -0.000000045 4 8 -0.000000204 -0.000000032 -0.000000068 5 7 0.000000698 -0.000000185 0.000000348 6 7 0.000000878 -0.000000656 0.000000203 7 7 0.000000898 -0.000000577 0.000000481 8 7 -0.000000032 -0.000000101 -0.000000186 9 7 -0.000000399 -0.000002238 -0.000001112 10 6 0.000000983 -0.000000781 0.000000322 11 6 0.000001106 0.000000033 0.000000400 12 6 0.000000426 0.000000192 0.000000395 13 6 0.000000226 0.000000349 0.000000221 14 6 -0.000000228 0.000000588 0.000000228 15 6 -0.000000618 0.000000836 -0.000000062 16 6 -0.000000618 0.000000646 -0.000000040 17 6 -0.000000119 0.000000405 0.000000063 18 6 -0.000000270 -0.000000106 0.000000019 19 6 -0.000000668 -0.000001613 -0.000001201 20 6 -0.000000190 -0.000000491 -0.000000366 21 6 -0.000000059 -0.000000672 -0.000000215 22 6 0.000000051 -0.000001137 -0.000000569 23 6 -0.000000336 -0.000001394 -0.000000721 24 6 -0.000000545 -0.000001264 -0.000000627 25 6 -0.000000315 -0.000000848 -0.000000587 26 6 -0.000000027 0.000000551 0.000000232 27 6 -0.000000227 0.000000395 0.000000066 28 6 -0.000000079 0.000000528 0.000000037 29 6 -0.000000116 0.000000967 0.000000360 30 6 0.000000111 0.000001143 0.000000560 31 6 0.000000243 0.000000920 0.000000475 32 1 0.000001025 -0.000001167 0.000000164 33 1 0.000000972 0.000000158 0.000000687 34 1 -0.000000148 -0.000000087 -0.000000265 35 1 -0.000000051 0.000000935 0.000000372 36 1 0.000000001 0.000000289 0.000000089 37 1 0.000000098 -0.000000431 -0.000000147 38 1 -0.000000017 -0.000001196 -0.000000548 39 1 -0.000000699 -0.000001435 -0.000000981 40 1 -0.000000582 -0.000000666 -0.000000615 41 1 -0.000000299 0.000000086 -0.000000142 42 1 -0.000000080 0.000001101 0.000000396 43 1 0.000000258 0.000001437 0.000000751 44 1 0.000000686 0.000000471 0.000000626 45 1 0.000000543 0.000000049 0.000000351 46 1 -0.000000819 0.000000563 -0.000000273 47 1 -0.000000794 0.000001082 -0.000000056 48 1 -0.000000674 0.000001030 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 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 0.000000527 RMS 0.000000103 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= 2.09D-11 DEPred=-8.30D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00271 0.00345 0.00436 0.00522 Eigenvalues --- 0.00850 0.01001 0.01302 0.01541 0.01664 Eigenvalues --- 0.01840 0.01971 0.02102 0.02126 0.02132 Eigenvalues --- 0.02177 0.02190 0.02220 0.02229 0.02233 Eigenvalues --- 0.02237 0.02243 0.02265 0.02271 0.02283 Eigenvalues --- 0.02292 0.02300 0.02317 0.02352 0.02481 Eigenvalues --- 0.02520 0.02724 0.02932 0.03410 0.04361 Eigenvalues --- 0.04775 0.05041 0.05169 0.05502 0.05538 Eigenvalues --- 0.05616 0.06023 0.06762 0.07023 0.07126 Eigenvalues --- 0.07381 0.08552 0.08632 0.09592 0.12788 Eigenvalues --- 0.15060 0.15682 0.15843 0.15977 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16031 0.16132 0.16253 0.17429 0.17567 Eigenvalues --- 0.18991 0.19487 0.21240 0.22026 0.22069 Eigenvalues --- 0.22469 0.23052 0.23376 0.23435 0.23696 Eigenvalues --- 0.24145 0.24529 0.24860 0.24985 0.25002 Eigenvalues --- 0.25295 0.25471 0.25809 0.26710 0.27184 Eigenvalues --- 0.28563 0.29476 0.29613 0.30361 0.31256 Eigenvalues --- 0.33061 0.33472 0.34064 0.34554 0.34664 Eigenvalues --- 0.34713 0.34970 0.35035 0.35333 0.35491 Eigenvalues --- 0.35543 0.35571 0.35604 0.35616 0.35736 Eigenvalues --- 0.35953 0.36063 0.36117 0.36317 0.37676 Eigenvalues --- 0.39655 0.40711 0.41031 0.42684 0.42821 Eigenvalues --- 0.43490 0.45373 0.45990 0.46115 0.46985 Eigenvalues --- 0.47220 0.47359 0.47484 0.48109 0.48340 Eigenvalues --- 0.48622 0.49225 0.50669 0.51917 0.52419 Eigenvalues --- 0.52806 0.53825 0.55046 0.55911 0.60110 Eigenvalues --- 0.66266 0.67333 1.31294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.66352995D-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= 2.32485935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55589 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73872 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48979 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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 0.000503 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.061946D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978169 7.926521 6.674003 2 9 0 -1.988334 10.819579 2.821620 3 9 0 2.368722 9.374768 -0.053912 4 8 0 1.084373 8.418130 4.471006 5 7 0 1.125655 11.198108 5.088925 6 7 0 2.144298 10.918989 5.933768 7 7 0 2.700449 12.625154 4.565955 8 7 0 -0.492532 7.381448 6.490025 9 7 0 3.769625 4.254513 11.989568 10 6 0 3.060377 11.798006 5.581567 11 6 0 1.478372 12.214619 4.284379 12 6 0 -0.101751 10.427981 5.116289 13 6 0 -0.055002 9.191334 4.180182 14 6 0 -1.351345 8.339574 4.374176 15 6 0 -1.369521 7.118368 3.444114 16 6 0 -1.478625 7.879719 5.803589 17 6 0 -2.193931 7.228525 8.034327 18 6 0 -0.874652 7.012517 7.765520 19 6 0 2.985501 4.722220 11.278209 20 6 0 0.120913 6.429460 8.682173 21 6 0 -0.114414 6.371171 10.060140 22 6 0 0.818328 5.809846 10.914042 23 6 0 2.013879 5.301481 10.396966 24 6 0 2.264250 5.361247 9.023425 25 6 0 1.322241 5.921755 8.177741 26 6 0 0.070378 9.649147 2.730452 27 6 0 1.179556 9.294269 1.966895 28 6 0 1.284313 9.733471 0.659021 29 6 0 0.321855 10.524096 0.058196 30 6 0 -0.789953 10.885353 0.808461 31 6 0 -0.892054 10.445680 2.114854 32 1 0 4.019483 11.849537 6.077731 33 1 0 0.822094 12.620298 3.528119 34 1 0 0.911362 7.972162 5.323311 35 1 0 -2.207651 8.975349 4.141033 36 1 0 -2.744197 7.002720 8.934941 37 1 0 -1.027409 6.782037 10.475346 38 1 0 0.629064 5.770786 11.980306 39 1 0 3.191373 4.966848 8.624125 40 1 0 1.510840 5.962678 7.112254 41 1 0 1.954286 8.676540 2.399716 42 1 0 0.442380 10.846418 -0.968791 43 1 0 -1.578174 11.502449 0.394359 44 1 0 -0.929939 11.080860 4.842102 45 1 0 -0.239474 10.104759 6.147345 46 1 0 -0.487720 6.499135 3.617000 47 1 0 -2.260794 6.514951 3.627494 48 1 0 -1.377686 7.428429 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918375 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647485 4.234260 4.799957 0.000000 5 N 5.482438 3.870515 5.596299 2.848124 0.000000 6 N 5.978501 5.174360 6.187673 3.085030 1.352517 7 N 7.666010 5.318599 5.658465 4.507745 2.188592 8 N 2.551341 5.245509 7.415066 2.763653 4.375900 9 N 9.341927 12.661179 13.161495 9.004169 10.140166 10 C 7.255746 5.836447 6.173257 4.069583 2.084640 11 C 6.630146 4.012960 5.261012 3.821439 1.343503 12 C 4.117955 2.996340 5.826103 2.421318 1.449266 13 C 4.045219 2.869607 4.882175 1.407337 2.499382 14 C 2.847169 2.994430 5.875244 2.438907 3.849365 15 C 3.697708 3.803866 5.594817 2.960656 5.057232 16 C 1.734486 4.218379 7.165722 2.938473 4.278403 17 C 1.718345 6.333266 9.531200 4.985950 5.954212 18 C 2.539999 6.338466 8.788812 4.082566 5.355797 19 C 8.187284 11.551222 12.265545 7.975717 9.148956 20 C 3.984752 7.620247 9.489292 4.755733 6.054828 21 C 4.699589 8.700350 10.838894 6.071702 7.039182 22 C 6.072201 9.922805 11.636511 6.956051 7.941020 23 C 6.758094 10.190828 11.222229 6.759770 7.983386 24 C 6.291532 9.291946 9.925589 5.609026 7.130613 25 C 4.977333 7.977257 8.987688 4.475306 6.117135 26 C 5.273772 2.369920 3.620821 2.360745 3.012522 27 C 6.427618 3.618377 2.346115 2.654665 3.657128 28 C 7.590378 4.070220 1.346433 4.037490 4.668446 29 C 7.836227 3.613973 2.350146 4.948678 5.138932 30 C 6.924417 2.343768 3.605937 4.797345 4.699973 31 C 5.611049 1.356889 4.059933 3.683568 3.671839 32 H 8.044421 6.910640 6.815170 4.792806 3.126713 33 H 6.809561 3.411779 5.075083 4.314631 2.133282 34 H 4.117633 4.772262 5.745061 0.977366 3.241541 35 H 2.847749 2.278187 6.220955 3.355115 4.117049 36 H 2.453568 7.246547 10.609808 6.048806 6.882505 37 H 4.423292 8.706586 11.363152 6.571797 7.290466 38 H 6.768765 10.780660 12.682173 7.975295 8.785987 39 H 7.115187 9.734110 9.768052 5.796482 7.456100 40 H 4.919343 7.365002 7.983248 3.631434 5.626007 41 H 6.569715 4.507202 2.584486 2.261363 3.778463 42 H 8.867821 4.502922 2.591053 5.991672 6.106266 43 H 7.360786 2.554631 4.506213 5.763785 5.426072 44 H 4.183415 2.295825 6.145149 3.359359 2.073677 45 H 3.538719 3.824908 6.766916 2.721654 2.044319 46 H 4.193451 4.642274 5.468466 2.623612 5.181688 47 H 3.433420 4.387880 6.569910 3.940018 5.961190 48 H 4.592899 3.471647 4.882127 3.367346 5.264867 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447076 6.433788 0.000000 9 N 9.150390 11.239253 7.628150 0.000000 10 C 1.317543 1.358378 5.740596 9.923195 0.000000 11 C 2.200592 1.319582 5.666470 11.312960 2.087823 12 C 2.440102 3.603160 3.364702 10.017046 3.477428 13 C 3.301027 4.419553 2.966900 9.999324 4.297000 14 C 4.615758 5.900848 2.476365 10.045210 5.734269 15 C 5.743694 6.938867 3.180550 10.374838 6.789088 16 C 4.730717 6.443257 1.300711 8.885526 6.000401 17 C 6.070593 8.068963 2.302827 7.749367 7.382679 18 C 5.265918 7.383783 1.381670 6.857002 6.569247 19 C 8.226215 10.372656 6.488060 1.157424 9.084277 20 C 5.639476 7.872985 2.467409 5.383526 6.861159 21 C 6.543040 8.787596 3.729525 4.825836 7.719292 22 C 7.257042 9.502053 4.874444 3.505135 8.325872 23 C 7.175900 9.386600 5.086506 2.591364 8.154022 24 C 6.359942 8.533678 4.254312 3.505569 7.342484 25 C 5.539272 7.738218 2.876194 4.826945 6.655191 26 C 4.021801 4.375267 4.426479 11.336566 4.656882 27 C 4.393919 4.490326 5.187819 11.513538 4.782473 28 C 5.474303 5.062747 6.533744 12.828759 5.625671 29 C 6.164381 5.512898 7.204713 13.912312 6.295235 30 C 5.905907 5.415586 6.681764 13.775882 6.200042 31 C 4.901792 4.864574 5.356422 12.552760 5.428499 32 H 2.098324 2.151023 6.363339 9.627909 1.081073 33 H 3.229525 2.146007 6.160087 12.258484 3.146860 34 H 3.252165 5.042296 1.918615 8.150433 4.395685 35 H 5.092259 6.131157 3.316613 10.936802 6.147736 36 H 6.945616 8.963480 3.345302 7.701510 8.242146 37 H 6.913756 9.108229 4.065485 5.629634 8.112892 38 H 8.084587 10.307551 5.830557 3.487448 9.120446 39 H 6.615313 8.680979 4.894469 3.488266 7.479241 40 H 5.133723 7.231003 2.532504 5.639869 6.228574 41 H 4.189774 4.565184 4.939110 10.715178 4.592512 42 H 7.109650 6.236681 8.277320 14.914518 7.118049 43 H 6.699423 6.080238 7.437635 14.682656 6.964957 44 H 3.266324 3.954848 4.073405 10.944002 4.121132 45 H 2.528034 4.182862 2.756427 9.188570 3.751827 46 H 5.641811 6.970871 3.005457 9.657288 6.672822 47 H 6.642235 7.926489 3.474429 10.554611 7.748802 48 H 6.090218 6.952525 4.187030 11.338814 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526052 0.000000 13 C 3.391511 1.551702 0.000000 14 C 4.799097 2.544339 1.563213 0.000000 15 C 5.898162 3.918794 2.562605 1.535152 0.000000 16 C 5.462893 2.976878 2.526359 1.506946 2.481669 17 C 7.239410 4.809229 4.825150 3.916770 4.664959 18 C 6.687072 4.391035 4.274777 3.672809 4.350936 19 C 10.359592 8.947407 8.921863 8.919594 9.277974 20 C 7.392656 5.362209 5.284584 4.937096 5.489376 21 C 8.369127 6.395274 6.521562 6.142866 6.775353 22 C 9.241711 7.469113 7.585647 7.340085 7.892954 23 C 9.243483 7.657835 7.619687 7.538483 7.942960 24 C 8.369282 6.821691 6.595870 6.599884 6.886253 25 C 7.401540 5.630836 5.344851 5.240326 5.575365 26 C 3.313425 2.515637 1.525461 2.537343 2.997910 27 C 3.740116 3.584095 2.536408 3.621036 3.662583 28 C 4.397383 4.719191 3.806081 4.763615 4.651704 29 C 4.696384 5.076710 4.348453 5.118537 5.091579 30 C 4.358239 4.386364 3.844262 4.417066 4.633869 31 C 3.668093 3.103789 2.557268 3.122686 3.614680 32 H 3.131556 4.464276 5.221893 6.638353 7.639455 33 H 1.080373 2.860425 3.598927 4.874859 5.922961 34 H 4.404466 2.664639 1.930540 2.481067 3.076162 35 H 4.909194 2.737897 2.163812 1.091708 2.153262 36 H 8.162212 5.770358 5.884687 4.952554 5.661474 37 H 8.609295 6.547460 6.810241 6.305166 7.047580 38 H 10.073312 8.326962 8.544592 8.268852 8.870000 39 H 8.619627 7.278293 6.937858 7.076272 7.229337 40 H 6.861830 5.150073 4.633911 4.619394 4.804930 41 H 4.036886 3.830744 2.733552 3.865130 3.816590 42 H 5.526396 6.123673 5.431263 6.168389 6.054344 43 H 4.998190 5.062700 4.689750 5.088632 5.344596 44 H 2.719637 1.089645 2.184939 2.812683 4.224801 45 H 3.297446 1.089273 2.176719 2.737930 4.183658 46 H 6.080927 4.222874 2.784305 2.169419 1.091289 47 H 6.848290 4.710603 3.511981 2.171148 1.091837 48 H 5.884173 4.244405 2.834407 2.176364 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363604 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533124 1.473554 4.226102 0.000000 21 C 4.717523 3.027106 2.500914 3.716478 1.399132 22 C 5.973030 4.402171 3.771709 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542487 4.933602 3.763207 2.452062 2.418972 25 C 4.161139 3.753890 2.487173 3.717287 1.398358 26 C 3.869685 6.254407 5.761667 10.287697 6.766973 27 C 4.877202 7.243027 6.561266 10.529275 7.377182 28 C 6.126729 8.530421 7.909934 11.864816 8.754483 29 C 6.576017 8.989363 8.553693 12.909124 9.548791 30 C 5.870213 8.219287 7.962832 12.722181 9.092854 31 C 4.531555 6.861861 6.611878 11.478698 7.764394 32 H 6.787032 7.986772 7.085051 8.883284 7.166534 33 H 5.739701 7.646799 7.230610 11.274922 8.085939 34 H 2.439519 4.188729 3.174138 7.094011 3.779775 35 H 2.120372 4.267239 4.332032 9.797818 5.703133 36 H 3.489436 1.079299 2.205185 6.597047 2.932810 37 H 4.820146 2.742024 2.723896 4.581581 2.158338 38 H 6.858702 5.066070 4.644081 2.673056 3.401434 39 H 6.184588 5.870652 4.631903 2.673273 3.401518 40 H 3.784779 4.022178 2.686911 4.590049 2.148122 41 H 4.899607 7.145159 6.289969 9.773827 6.919530 42 H 7.639156 10.054622 9.629204 13.927035 10.618568 43 H 6.511056 8.775801 8.659586 13.610908 9.864582 44 H 3.387155 5.160278 5.010074 9.858319 6.122578 45 H 2.569916 3.956429 3.547379 8.105428 4.479181 46 H 2.769309 4.791236 4.198034 8.597373 5.102084 47 H 2.685101 4.464733 4.392291 9.448330 5.588347 48 H 3.436945 5.698734 5.407162 10.257725 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405685 1.398265 0.000000 24 C 2.784379 2.422057 1.397452 0.000000 25 C 2.410265 2.784563 2.405838 1.384460 0.000000 26 C 8.031414 9.070326 9.025233 7.924688 6.718153 27 C 8.701694 9.608492 9.365070 8.151064 7.068863 28 C 10.081793 10.989879 10.723916 9.488935 8.429815 29 C 10.838635 11.845676 11.705931 10.526312 9.386657 30 C 10.316383 11.422351 11.444672 10.359997 9.132632 31 C 8.962920 10.091683 10.173525 9.140135 7.882107 32 H 7.934808 8.373480 8.096621 7.338655 6.842789 33 H 9.088231 10.046598 10.107745 9.218027 8.169432 34 H 5.104209 5.995043 5.838669 4.726312 3.538469 35 H 6.797001 8.065396 8.393767 7.543036 6.170867 36 H 2.929281 4.246336 5.260325 5.271319 4.275250 37 H 1.083866 2.131749 3.383433 3.868040 3.397047 38 H 2.144822 1.083636 2.155209 3.403631 3.868176 39 H 3.868138 3.403778 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388150 2.140542 1.082824 41 H 8.262950 9.055500 8.680471 7.413553 6.432255 42 H 11.915335 12.911627 12.743484 11.543427 10.425235 43 H 11.040830 12.198880 12.304754 11.266737 10.006877 44 H 7.076312 8.228517 8.539544 7.771762 6.543331 45 H 5.409740 6.502817 6.797673 6.086163 4.904996 46 H 6.455214 7.444978 7.325319 6.172322 4.940616 47 H 6.782814 7.941784 8.097598 7.136045 5.821922 48 H 7.837323 8.942427 8.944927 7.838021 6.554867 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823071 2.427192 1.382897 0.000000 30 C 2.441807 2.784328 2.377340 1.389073 0.000000 31 C 1.392732 2.374702 2.713534 2.389470 1.382172 32 H 5.625071 5.611912 6.428166 7.187771 7.198995 33 H 3.166874 3.691567 4.096235 4.084687 3.606282 34 H 3.200383 3.617378 4.999691 5.880589 5.636047 35 H 2.762817 4.037543 4.989286 5.046442 4.094388 36 H 7.308974 8.318696 9.600873 10.029824 9.215942 37 H 8.331197 9.141976 10.507867 11.150808 10.504391 38 H 10.045578 10.629505 12.012649 12.838421 12.368611 39 H 8.148615 8.191013 9.476311 10.606238 10.581317 40 H 5.904674 6.138727 7.477595 8.484100 8.322510 41 H 2.145800 1.081263 2.143825 3.400148 3.865462 42 H 3.905924 3.401596 2.144126 1.083107 2.163051 43 H 3.407312 3.867040 3.375375 2.163398 1.083319 44 H 2.740347 3.988570 4.921030 4.976216 4.040801 45 H 3.461033 4.488507 5.708019 6.129328 5.423655 46 H 3.319641 3.649031 4.727650 5.433306 5.217101 47 H 4.007771 4.724214 5.633693 5.956779 5.404695 48 H 2.671903 3.194777 3.927232 4.236248 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108791 4.161477 0.000000 34 H 4.434501 5.026291 4.983558 0.000000 35 H 2.828086 7.126637 4.779191 3.483161 0.000000 36 H 7.861170 8.797877 8.573759 5.229417 5.211593 37 H 9.128988 8.395813 9.261205 5.631935 6.806402 38 H 11.022504 9.126147 10.880834 7.017217 8.931428 39 H 9.437298 7.385208 9.495160 5.012558 8.081811 40 H 7.130583 6.482179 7.592385 2.756396 5.633074 41 H 3.363429 5.278328 4.255394 3.182962 4.521415 42 H 3.383811 7.965890 4.849024 6.933386 6.052592 43 H 2.132516 7.984669 4.102599 6.554028 4.562898 44 H 2.800494 5.158917 2.676946 3.644990 2.560707 45 H 4.099155 4.603022 3.783544 2.559575 3.028956 46 H 4.242068 7.415988 6.260363 2.653062 3.060132 47 H 4.428562 8.596706 6.840273 3.880958 2.513982 48 H 3.069162 7.887763 5.750820 3.754122 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317090 0.000000 38 H 4.708588 2.455899 0.000000 39 H 6.282704 4.951772 4.298336 0.000000 40 H 4.744387 4.292370 4.950988 2.470147 0.000000 41 H 8.221106 8.814502 10.098878 7.350882 5.456162 42 H 11.091087 12.233060 13.909566 11.582330 9.502412 43 H 9.723616 11.145040 13.113277 11.540871 9.239111 44 H 6.055914 7.086806 9.032239 8.286740 6.107928 45 H 4.864872 5.512977 7.318547 6.656071 4.599074 46 H 5.798774 6.885361 8.468919 6.399604 4.061875 47 H 5.351691 6.963164 8.869867 7.555731 5.164666 48 H 6.691900 8.110838 9.929622 8.105652 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524122 0.000000 44 H 4.479370 5.975341 4.514461 0.000000 45 H 4.571336 7.187098 6.069802 1.770078 0.000000 46 H 3.490883 6.386974 6.050426 4.763258 4.411892 47 H 4.893547 6.869832 5.982831 4.908561 4.829296 48 H 3.558064 5.131265 4.544446 4.417563 4.745168 46 47 48 46 H 0.000000 47 H 1.773175 0.000000 48 H 1.772523 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298767 0.0724516 0.0654917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4458239412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000004 0.000034 -0.000038 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 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 -0.000000458 0.000000529 0.000000280 2 9 -0.000000416 0.000001481 0.000000637 3 9 -0.000000901 0.000000487 0.000000270 4 8 -0.000000493 0.000000934 -0.000000965 5 7 0.000000636 -0.000002251 0.000001166 6 7 0.000000208 -0.000000383 -0.000000116 7 7 0.000001315 -0.000000822 0.000000992 8 7 0.000000411 -0.000000245 -0.000000696 9 7 -0.000000175 -0.000002357 -0.000000843 10 6 0.000001506 0.000000156 -0.000000388 11 6 0.000000622 0.000000425 0.000000088 12 6 0.000001255 0.000002462 0.000000457 13 6 0.000000023 -0.000001524 0.000001050 14 6 -0.000000093 0.000001084 -0.000000520 15 6 -0.000001163 0.000000011 -0.000000559 16 6 -0.000000273 0.000001351 0.000000940 17 6 0.000000627 0.000000192 0.000000201 18 6 -0.000000634 0.000000092 0.000000473 19 6 -0.000000797 -0.000001502 -0.000001479 20 6 -0.000000384 -0.000000540 -0.000001010 21 6 0.000000103 -0.000000636 0.000000260 22 6 -0.000001150 -0.000000777 -0.000000303 23 6 0.000000286 -0.000001659 -0.000000759 24 6 -0.000000362 -0.000001140 -0.000001175 25 6 -0.000000643 -0.000000798 -0.000000544 26 6 0.000001037 0.000000545 -0.000000050 27 6 -0.000000951 0.000000426 0.000000733 28 6 0.000000406 0.000000644 -0.000001055 29 6 -0.000000005 0.000000741 0.000000931 30 6 -0.000000375 0.000001291 0.000000707 31 6 0.000000891 0.000000851 -0.000000431 32 1 0.000000960 -0.000001515 0.000000251 33 1 0.000000996 0.000000146 0.000000692 34 1 -0.000000190 -0.000000253 0.000000140 35 1 0.000000176 0.000000578 0.000000739 36 1 -0.000000267 0.000000158 0.000000014 37 1 0.000000058 -0.000000549 -0.000000141 38 1 -0.000000128 -0.000001284 -0.000000565 39 1 -0.000000561 -0.000001313 -0.000001043 40 1 -0.000000344 -0.000000610 -0.000000610 41 1 -0.000000289 -0.000000050 0.000000075 42 1 0.000000036 0.000001091 0.000000289 43 1 0.000000271 0.000001489 0.000000762 44 1 0.000000805 0.000000143 0.000001073 45 1 0.000000366 -0.000000066 0.000000152 46 1 -0.000000667 0.000000718 -0.000000149 47 1 -0.000000582 0.000001253 -0.000000033 48 1 -0.000000690 0.000000998 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001362 RMS 0.000000290 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 18 19 31 33 37 45 47 52 54 58 60 63 72 80 82 84 89 90 DE= 1.11D-10 DEPred=-1.06D-10 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00292 0.00319 0.00438 0.00674 Eigenvalues --- 0.00857 0.01048 0.01230 0.01610 0.01656 Eigenvalues --- 0.01845 0.01968 0.02125 0.02128 0.02136 Eigenvalues --- 0.02178 0.02190 0.02220 0.02228 0.02235 Eigenvalues --- 0.02238 0.02240 0.02265 0.02268 0.02287 Eigenvalues --- 0.02297 0.02311 0.02333 0.02358 0.02475 Eigenvalues --- 0.02528 0.02766 0.02936 0.03380 0.04368 Eigenvalues --- 0.04793 0.05056 0.05195 0.05477 0.05533 Eigenvalues --- 0.05614 0.06033 0.06752 0.07142 0.07344 Eigenvalues --- 0.07704 0.08430 0.08574 0.09604 0.12807 Eigenvalues --- 0.14857 0.15642 0.15815 0.15970 0.15976 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16027 0.16133 0.16227 0.17398 0.17499 Eigenvalues --- 0.18934 0.19424 0.21545 0.21949 0.22032 Eigenvalues --- 0.22689 0.23082 0.23295 0.23437 0.23708 Eigenvalues --- 0.24129 0.24522 0.24854 0.24989 0.25001 Eigenvalues --- 0.25234 0.25660 0.25813 0.26416 0.26834 Eigenvalues --- 0.28568 0.29456 0.29605 0.30372 0.31265 Eigenvalues --- 0.33028 0.33537 0.34103 0.34556 0.34664 Eigenvalues --- 0.34711 0.34906 0.34989 0.35323 0.35492 Eigenvalues --- 0.35536 0.35573 0.35596 0.35619 0.35722 Eigenvalues --- 0.35927 0.36048 0.36106 0.36335 0.37854 Eigenvalues --- 0.39611 0.40479 0.41046 0.42731 0.42847 Eigenvalues --- 0.43497 0.45127 0.45899 0.46114 0.47005 Eigenvalues --- 0.47103 0.47339 0.47424 0.48072 0.48281 Eigenvalues --- 0.48605 0.49355 0.50522 0.51755 0.52312 Eigenvalues --- 0.52802 0.53840 0.55187 0.56077 0.60066 Eigenvalues --- 0.66702 0.67468 1.31143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-8.77703687D-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= 2.52820960D-03 Quartic linear search produced a step of -0.74516. Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55589 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73872 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48979 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 0.00000 -0.00000 1.56254 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00001 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12465 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85733 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 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1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 -0.00000 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2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12239 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11345 -0.00000 -0.00002 -0.00000 -0.00002 3.11343 D3 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 0.00000 0.00000 -3.11461 D5 1.27262 0.00000 -0.00002 -0.00000 -0.00002 1.27260 D6 -0.83466 -0.00000 -0.00002 -0.00000 -0.00002 -0.83468 D7 -2.93357 -0.00000 -0.00002 -0.00000 -0.00002 -2.93359 D8 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 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-3.12024 D28 0.01306 0.00000 0.00000 -0.00000 0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 -0.00000 0.00000 -3.14050 D30 0.92809 -0.00000 -0.00000 0.00000 0.00000 0.92809 D31 3.04306 -0.00000 0.00000 0.00000 0.00001 3.04306 D32 -1.12152 0.00000 0.00000 0.00000 0.00001 -1.12151 D33 3.05367 -0.00000 0.00000 0.00000 0.00000 3.05367 D34 -1.11455 0.00000 0.00000 0.00000 0.00001 -1.11454 D35 1.00406 0.00000 0.00001 0.00000 0.00001 1.00407 D36 -1.13926 -0.00000 -0.00000 0.00000 -0.00000 -1.13926 D37 0.97571 0.00000 0.00000 0.00000 0.00000 0.97571 D38 3.09432 0.00000 0.00000 0.00000 0.00000 3.09432 D39 -1.05559 0.00000 -0.00000 -0.00000 -0.00000 -1.05559 D40 1.07430 0.00000 -0.00001 -0.00000 -0.00001 1.07429 D41 3.13975 0.00000 -0.00001 -0.00000 -0.00001 3.13975 D42 3.11830 0.00000 -0.00000 -0.00000 -0.00001 3.11829 D43 -1.03500 0.00000 -0.00001 -0.00000 -0.00001 -1.03501 D44 1.03045 0.00000 -0.00001 -0.00000 -0.00001 1.03044 D45 1.00806 -0.00000 -0.00001 -0.00000 -0.00001 1.00805 D46 3.13794 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-0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12682 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01501 D103 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00389 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000331 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.018488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926464 6.673991 2 9 0 -1.988324 10.819603 2.821624 3 9 0 2.368707 9.374727 -0.053915 4 8 0 1.084362 8.418115 4.471000 5 7 0 1.125690 11.198095 5.088913 6 7 0 2.144347 10.918958 5.933732 7 7 0 2.700476 12.625148 4.565940 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769638 4.254559 11.989580 10 6 0 3.060422 11.797981 5.581529 11 6 0 1.478392 12.214622 4.284380 12 6 0 -0.101726 10.427985 5.116293 13 6 0 -0.055004 9.191334 4.180186 14 6 0 -1.351358 8.339594 4.374188 15 6 0 -1.369564 7.118392 3.444118 16 6 0 -1.478635 7.879730 5.803599 17 6 0 -2.193952 7.228467 8.034313 18 6 0 -0.874663 7.012507 7.765521 19 6 0 2.985511 4.722258 11.278219 20 6 0 0.120908 6.429460 8.682176 21 6 0 -0.114458 6.371095 10.060134 22 6 0 0.818288 5.809781 10.914037 23 6 0 2.013884 5.301506 10.396973 24 6 0 2.264293 5.361351 9.023443 25 6 0 1.322278 5.921845 8.177757 26 6 0 0.070376 9.649145 2.730454 27 6 0 1.179546 9.294251 1.966896 28 6 0 1.284306 9.733447 0.659019 29 6 0 0.321856 10.524082 0.058196 30 6 0 -0.789947 10.885356 0.808463 31 6 0 -0.892049 10.445688 2.114856 32 1 0 4.019538 11.849496 6.077676 33 1 0 0.822100 12.620316 3.528140 34 1 0 0.911358 7.972165 5.323316 35 1 0 -2.207657 8.975384 4.141058 36 1 0 -2.744227 7.002625 8.934913 37 1 0 -1.027488 6.781891 10.475331 38 1 0 0.628994 5.770659 11.980294 39 1 0 3.191451 4.967023 8.624152 40 1 0 1.510908 5.962826 7.112277 41 1 0 1.954268 8.676513 2.399718 42 1 0 0.442383 10.846400 -0.968793 43 1 0 -1.578160 11.502461 0.394361 44 1 0 -0.929909 11.080874 4.842116 45 1 0 -0.239444 10.104763 6.147349 46 1 0 -0.487761 6.499156 3.616982 47 1 0 -2.260835 6.514979 3.627517 48 1 0 -1.377752 7.428459 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482508 3.870522 5.596288 2.848124 0.000000 6 N 5.978581 5.174365 6.187641 3.085023 1.352515 7 N 7.666081 5.318598 5.658478 4.507767 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375887 9 N 9.341926 12.661174 13.161478 9.004163 10.140135 10 C 7.255825 5.836449 6.173237 4.069592 2.084640 11 C 6.630211 4.012961 5.261033 3.821459 1.343504 12 C 4.118021 2.996352 5.826100 2.421318 1.449264 13 C 4.045243 2.869612 4.882174 1.407336 2.499382 14 C 2.847168 2.994432 5.875242 2.438907 3.849366 15 C 3.697668 3.803857 5.594815 2.960662 5.057234 16 C 1.734486 4.218390 7.165719 2.938474 4.278414 17 C 1.718345 6.333299 9.531198 4.985961 5.954271 18 C 2.539999 6.338481 8.788806 4.082570 5.355818 19 C 8.187284 11.551218 12.265528 7.975710 9.148929 20 C 3.984752 7.620254 9.489282 4.755732 6.054832 21 C 4.699587 8.700381 10.838907 6.071728 7.039242 22 C 6.072199 9.922829 11.636520 6.956071 7.941063 23 C 6.758094 10.190828 11.222214 6.759765 7.983367 24 C 6.291534 9.291923 9.925549 5.608991 7.130534 25 C 4.977335 7.977235 8.987649 4.475267 6.117059 26 C 5.273793 2.369921 3.620821 2.360742 3.012517 27 C 6.427626 3.618378 2.346115 2.654658 3.657118 28 C 7.590388 4.070221 1.346432 4.037484 4.668438 29 C 7.836243 3.613973 2.350146 4.948672 5.138926 30 C 6.924442 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671839 32 H 8.044501 6.910641 6.815140 4.792811 3.126712 33 H 6.809615 3.411776 5.075132 4.314656 2.133282 34 H 4.117647 4.772266 5.745056 0.977366 3.241528 35 H 2.847755 2.278192 6.220963 3.355115 4.117047 36 H 2.453566 7.246586 10.609806 6.048819 6.882581 37 H 4.423289 8.706639 11.363184 6.571843 7.290578 38 H 6.768762 10.780697 12.682196 7.975329 8.786062 39 H 7.115190 9.734068 9.767989 5.796424 7.455973 40 H 4.919350 7.364959 7.983182 3.631354 5.625872 41 H 6.569716 4.507202 2.584488 2.261353 3.778450 42 H 8.867836 4.502923 2.591051 5.991665 6.106260 43 H 7.360815 2.554630 4.506213 5.763783 5.426073 44 H 4.183484 2.295843 6.145155 3.359359 2.073676 45 H 3.538797 3.824922 6.766911 2.721652 2.044321 46 H 4.193420 4.642256 5.468437 2.623608 5.181682 47 H 3.433351 4.387882 6.569913 3.940017 5.961191 48 H 4.592859 3.471627 4.882143 3.367366 5.264875 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447068 6.433785 0.000000 9 N 9.150360 11.239230 7.628150 0.000000 10 C 1.317543 1.358377 5.740594 9.923170 0.000000 11 C 2.200591 1.319582 5.666463 11.312936 2.087823 12 C 2.440103 3.603158 3.364689 10.017021 3.477429 13 C 3.301023 4.419565 2.966891 9.999313 4.297005 14 C 4.615761 5.900856 2.476367 10.045213 5.734275 15 C 5.743697 6.938881 3.180569 10.374866 6.789098 16 C 4.730734 6.443273 1.300711 8.885527 6.000421 17 C 6.070668 8.069028 2.302828 7.749366 7.382754 18 C 5.265951 7.383812 1.381671 6.857002 6.569283 19 C 8.226190 10.372637 6.488059 1.157424 9.084258 20 C 5.639490 7.872999 2.467409 5.383526 6.861178 21 C 6.543123 8.787673 3.729530 4.825835 7.719382 22 C 7.257105 9.502115 4.874448 3.505135 8.325944 23 C 7.175884 9.386591 5.086506 2.591363 8.154013 24 C 6.359851 8.533601 4.254309 3.505569 7.342397 25 C 5.539187 7.738147 2.876189 4.826946 6.655112 26 C 4.021787 4.375275 4.426474 11.336556 4.656876 27 C 4.393894 4.490338 5.187811 11.513525 4.782461 28 C 5.474276 5.062757 6.533738 12.828745 5.625655 29 C 6.164359 5.512900 7.204708 13.912298 6.295218 30 C 5.905895 5.415586 6.681762 13.775872 6.200031 31 C 4.901785 4.864575 5.356420 12.552751 5.428493 32 H 2.098323 2.151024 6.363337 9.627882 1.081073 33 H 3.229524 2.146008 6.160078 12.258459 3.146860 34 H 3.252147 5.042303 1.918612 8.150425 4.395682 35 H 5.092259 6.131156 3.316609 10.936797 6.147737 36 H 6.945711 8.963564 3.345303 7.701512 8.242243 37 H 6.913898 9.108363 4.065493 5.629633 8.113043 38 H 8.084689 10.307652 5.830563 3.487447 9.120561 39 H 6.615158 8.680842 4.894464 3.488268 7.479084 40 H 5.133563 7.230867 2.532495 5.639868 6.228420 41 H 4.189742 4.565201 4.939098 10.715162 4.592500 42 H 7.109627 6.236682 8.277315 14.914504 7.118031 43 H 6.699415 6.080233 7.437633 14.682647 6.964948 44 H 3.266326 3.954839 4.073389 10.943973 4.121130 45 H 2.528044 4.182861 2.756409 9.188541 3.751834 46 H 5.641806 6.970879 3.005489 9.657331 6.672825 47 H 6.642235 7.926501 3.474439 10.554629 7.748809 48 H 6.090226 6.952547 4.187050 11.338850 6.994682 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391524 1.551704 0.000000 14 C 4.799103 2.544342 1.563211 0.000000 15 C 5.898174 3.918800 2.562607 1.535154 0.000000 16 C 5.462905 2.976890 2.526361 1.506948 2.481669 17 C 7.239466 4.809280 4.825168 3.916770 4.664935 18 C 6.687093 4.391051 4.274781 3.672811 4.350938 19 C 10.359571 8.947384 8.921852 8.919596 9.277999 20 C 7.392663 5.362209 5.284581 4.937098 5.489387 21 C 8.369188 6.395317 6.521585 6.142874 6.775353 22 C 9.241757 7.469141 7.585663 7.340092 7.892961 23 C 9.243469 7.657817 7.619678 7.538486 7.942983 24 C 8.369211 6.821631 6.595836 6.599882 6.886289 25 C 7.401473 5.630777 5.344814 5.240323 5.575399 26 C 3.313438 2.515639 1.525462 2.537343 2.997909 27 C 3.740135 3.584092 2.536407 3.621035 3.662582 28 C 4.397402 4.719191 3.806082 4.763615 4.651701 29 C 4.696396 5.076713 4.348453 5.118537 5.091572 30 C 4.358247 4.386370 3.844265 4.417067 4.633860 31 C 3.668099 3.103796 2.557271 3.122687 3.614673 32 H 3.131557 4.464276 5.221894 6.638358 7.639462 33 H 1.080373 2.860419 3.598943 4.874863 5.922974 34 H 4.404471 2.664629 1.930538 2.481075 3.076185 35 H 4.909192 2.737897 2.163811 1.091708 2.153264 36 H 8.162284 5.770421 5.884708 4.952553 5.661442 37 H 8.609406 6.547543 6.810285 6.305179 7.047567 38 H 10.073392 8.327013 8.544621 8.268861 8.870000 39 H 8.619506 7.278200 6.937803 7.076266 7.229384 40 H 6.861707 5.149970 4.633844 4.619386 4.804981 41 H 4.036908 3.830737 2.733548 3.865127 3.816592 42 H 5.526408 6.123676 5.431264 6.168389 6.054336 43 H 4.998193 5.062707 4.689753 5.088633 5.344586 44 H 2.719626 1.089644 2.184942 2.812684 4.224803 45 H 3.297442 1.089273 2.176718 2.737933 4.183664 46 H 6.080932 4.222873 2.784295 2.169418 1.091289 47 H 6.848301 4.710608 3.511981 2.171149 1.091836 48 H 5.884192 4.244414 2.834418 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605365 5.699581 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027100 2.500914 3.716477 1.399133 22 C 5.973033 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265650 1.433939 2.792163 24 C 5.542485 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753894 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761671 10.287687 6.766972 27 C 4.877200 7.243031 6.561263 10.529262 7.377175 28 C 6.126730 8.530427 7.909933 11.864802 8.754477 29 C 6.576019 8.989373 8.553694 12.909111 9.548787 30 C 5.870219 8.219306 7.962838 12.722172 9.092855 31 C 4.531561 6.861883 6.611887 11.478691 7.764396 32 H 6.787051 7.986851 7.085088 8.883264 7.166555 33 H 5.739708 7.646843 7.230624 11.274901 8.085941 34 H 2.439525 4.188740 3.174142 7.094002 3.779773 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673056 3.401434 39 H 6.184584 5.870656 4.631904 2.673274 3.401518 40 H 3.784776 4.022187 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289961 9.773810 6.919518 42 H 7.639158 10.054632 9.629205 13.927021 10.618564 43 H 6.511063 8.775825 8.659596 13.610900 9.864585 44 H 3.387164 5.160327 5.010086 9.858292 6.122575 45 H 2.569929 3.956490 3.547398 8.105401 4.479179 46 H 2.769315 4.791221 4.198047 8.597414 5.102109 47 H 2.685091 4.464682 4.392275 9.448345 5.588343 48 H 3.436944 5.698710 5.407165 10.257758 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031437 9.070343 9.025226 7.924655 6.718120 27 C 8.701712 9.608505 9.365059 8.151027 7.068825 28 C 10.081811 10.989892 10.723905 9.488899 8.429779 29 C 10.838655 11.845690 11.705921 10.526278 9.386624 30 C 10.316407 11.422369 11.444666 10.359967 9.132603 31 C 8.962946 10.091703 10.173520 9.140107 7.882079 32 H 7.934908 8.373562 8.096613 7.338559 6.842704 33 H 9.088280 10.046635 10.107729 9.217963 8.169371 34 H 5.104230 5.995058 5.838662 4.726280 3.538432 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929273 4.246330 5.260327 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055508 8.680456 7.413511 6.432211 42 H 11.915354 12.911641 12.743473 11.543392 10.425202 43 H 11.040857 12.198900 12.304750 11.266709 10.006851 44 H 7.076347 8.228538 8.539522 7.771703 6.543274 45 H 5.409786 6.502844 6.797652 6.086097 4.904930 46 H 6.455228 7.444999 7.325358 6.172376 4.940668 47 H 6.782787 7.941767 8.097609 7.136082 5.821957 48 H 7.837328 8.942440 8.944956 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625061 5.611893 6.428141 7.187747 7.198980 33 H 3.166899 3.691607 4.096279 4.084722 3.606304 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037549 4.989295 5.046451 4.094397 36 H 7.308992 8.318702 9.600880 10.029837 9.215964 37 H 8.331240 9.142014 10.507905 11.150849 10.504437 38 H 10.045608 10.629532 12.012676 12.838450 12.368643 39 H 8.148561 8.190953 9.476252 10.606182 10.581266 40 H 5.904613 6.138660 7.477532 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921038 4.976226 4.040814 45 H 3.461033 4.488503 5.708018 6.129330 5.423660 46 H 3.319621 3.649007 4.727622 5.433275 5.217073 47 H 4.007775 4.724218 5.633697 5.956783 5.404699 48 H 2.671912 3.194795 3.927244 4.236246 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108807 4.161479 0.000000 34 H 4.434502 5.026284 4.983566 0.000000 35 H 2.828094 7.126637 4.779187 3.483165 0.000000 36 H 7.861197 8.797981 8.573816 5.229430 5.211596 37 H 9.129035 8.395978 9.261298 5.631974 6.806410 38 H 11.022537 9.126277 10.880900 7.017244 8.931431 39 H 9.437249 7.385032 9.495054 5.012506 8.081798 40 H 7.130531 6.482014 7.592277 2.756317 5.633061 41 H 3.363428 5.278307 4.255434 3.182954 4.521417 42 H 3.383810 7.965863 4.849059 6.933383 6.052602 43 H 2.132515 7.984656 4.102612 6.554029 4.562907 44 H 2.800507 5.158915 2.676929 3.644981 2.560706 45 H 4.099161 4.603028 3.783535 2.559561 3.028954 46 H 4.242045 7.415989 6.260370 2.653086 3.060131 47 H 4.428566 8.596710 6.840285 3.880970 2.513990 48 H 3.069152 7.887777 5.750840 3.754155 2.473926 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.708577 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814533 10.098900 7.350817 5.456087 42 H 11.091099 12.233100 13.909595 11.582273 9.502355 43 H 9.723644 11.145088 13.113311 11.540823 9.239064 44 H 6.055976 7.086881 9.032283 8.286650 6.107834 45 H 4.864947 5.513068 7.318598 6.655972 4.598963 46 H 5.798751 6.885361 8.468933 6.399670 4.061947 47 H 5.351627 6.963113 8.869836 7.555789 5.164733 48 H 6.691867 8.110831 9.929629 8.105705 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975352 4.514476 0.000000 45 H 4.571325 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386942 6.050398 4.763254 4.411896 47 H 4.893549 6.869837 5.982835 4.908565 4.829299 48 H 3.558090 5.131262 4.544429 4.417565 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298756 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4446920004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= 0.000008 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000024 0.000025 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000140 0.000000862 0.000000391 2 9 0.000000356 0.000001204 0.000000626 3 9 -0.000000316 0.000000345 -0.000000172 4 8 -0.000000073 0.000000036 -0.000000130 5 7 0.000000547 0.000000040 0.000000443 6 7 0.000000786 -0.000000539 0.000000432 7 7 0.000001235 -0.000000459 0.000000388 8 7 -0.000000335 0.000000130 -0.000000231 9 7 -0.000000497 -0.000002085 -0.000001179 10 6 0.000000886 -0.000000953 0.000000114 11 6 0.000000864 -0.000000423 0.000000488 12 6 0.000000617 0.000000089 0.000000323 13 6 -0.000000149 0.000000498 0.000000084 14 6 -0.000000134 0.000000776 0.000000230 15 6 -0.000000641 0.000000875 -0.000000042 16 6 0.000000261 0.000000263 0.000000231 17 6 -0.000000060 0.000000186 -0.000000005 18 6 -0.000000148 -0.000000042 -0.000000017 19 6 -0.000000312 -0.000001911 -0.000000925 20 6 -0.000000284 -0.000000511 -0.000000409 21 6 -0.000000052 -0.000000645 -0.000000382 22 6 -0.000000226 -0.000001122 -0.000000557 23 6 -0.000000372 -0.000001330 -0.000000727 24 6 -0.000000516 -0.000001089 -0.000000903 25 6 -0.000000479 -0.000000812 -0.000000556 26 6 0.000000071 0.000000531 0.000000218 27 6 -0.000000173 0.000000343 0.000000025 28 6 -0.000000430 0.000000606 0.000000253 29 6 0.000000018 0.000000975 0.000000315 30 6 0.000000157 0.000001166 0.000000506 31 6 0.000000171 0.000000948 0.000000518 32 1 0.000001049 -0.000001194 0.000000134 33 1 0.000000979 0.000000255 0.000000664 34 1 -0.000000221 -0.000000251 -0.000000122 35 1 -0.000000052 0.000000887 0.000000372 36 1 -0.000000058 0.000000274 0.000000128 37 1 0.000000056 -0.000000524 -0.000000127 38 1 -0.000000056 -0.000001257 -0.000000519 39 1 -0.000000626 -0.000001359 -0.000000970 40 1 -0.000000508 -0.000000595 -0.000000593 41 1 -0.000000342 0.000000060 -0.000000182 42 1 -0.000000095 0.000001107 0.000000406 43 1 0.000000251 0.000001471 0.000000755 44 1 0.000000678 0.000000484 0.000000630 45 1 0.000000567 0.000000026 0.000000351 46 1 -0.000000795 0.000000557 -0.000000209 47 1 -0.000000803 0.000001087 -0.000000070 48 1 -0.000000654 0.000001020 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 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 0.000000547 RMS 0.000000086 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= -1.12D-10 DEPred=-9.02D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00292 0.00303 0.00454 0.00637 Eigenvalues --- 0.00847 0.01028 0.01285 0.01593 0.01656 Eigenvalues --- 0.01844 0.01965 0.02077 0.02126 0.02130 Eigenvalues --- 0.02178 0.02190 0.02219 0.02228 0.02235 Eigenvalues --- 0.02239 0.02241 0.02264 0.02265 0.02286 Eigenvalues --- 0.02296 0.02304 0.02327 0.02352 0.02487 Eigenvalues --- 0.02523 0.02725 0.02906 0.03387 0.04373 Eigenvalues --- 0.04812 0.05007 0.05183 0.05438 0.05527 Eigenvalues --- 0.05609 0.06010 0.06750 0.07174 0.07290 Eigenvalues --- 0.07621 0.08478 0.08574 0.09562 0.12725 Eigenvalues --- 0.14837 0.15608 0.15824 0.15974 0.15976 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16023 0.16117 0.16234 0.17385 0.17484 Eigenvalues --- 0.18741 0.19424 0.21437 0.22024 0.22098 Eigenvalues --- 0.22874 0.23103 0.23289 0.23480 0.23711 Eigenvalues --- 0.24141 0.24521 0.24862 0.24990 0.24999 Eigenvalues --- 0.25264 0.25653 0.25815 0.26590 0.27107 Eigenvalues --- 0.28698 0.29446 0.29680 0.30326 0.31176 Eigenvalues --- 0.33020 0.33331 0.34083 0.34529 0.34654 Eigenvalues --- 0.34707 0.34930 0.35001 0.35252 0.35487 Eigenvalues --- 0.35536 0.35571 0.35598 0.35617 0.35725 Eigenvalues --- 0.35899 0.36036 0.36099 0.36329 0.37791 Eigenvalues --- 0.39541 0.40501 0.41058 0.42769 0.42858 Eigenvalues --- 0.43469 0.45318 0.45892 0.46114 0.47030 Eigenvalues --- 0.47102 0.47337 0.47417 0.47980 0.48277 Eigenvalues --- 0.48605 0.49182 0.50436 0.51884 0.52364 Eigenvalues --- 0.52793 0.53867 0.55129 0.56014 0.60081 Eigenvalues --- 0.66987 0.67543 1.31227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.32169569D-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= 2.14520061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00000 -0.00000 1.27260 D6 -0.83468 -0.00000 0.00000 -0.00000 -0.00000 -0.83469 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000030 0.000004 NO Predicted change in Energy=-2.865247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978204 7.926435 6.673981 2 9 0 -1.988324 10.819619 2.821632 3 9 0 2.368690 9.374725 -0.053923 4 8 0 1.084355 8.418112 4.470994 5 7 0 1.125699 11.198080 5.088920 6 7 0 2.144346 10.918939 5.933751 7 7 0 2.700518 12.625093 4.565931 8 7 0 -0.492538 7.381481 6.490039 9 7 0 3.769653 4.254611 11.989593 10 6 0 3.060440 11.797937 5.581538 11 6 0 1.478427 12.214585 4.284370 12 6 0 -0.101724 10.427983 5.116296 13 6 0 -0.055010 9.191335 4.180185 14 6 0 -1.351364 8.339599 4.374188 15 6 0 -1.369578 7.118400 3.444114 16 6 0 -1.478639 7.879726 5.803597 17 6 0 -2.193962 7.228438 8.034302 18 6 0 -0.874668 7.012498 7.765517 19 6 0 2.985523 4.722298 11.278228 20 6 0 0.120906 6.429462 8.682174 21 6 0 -0.114477 6.371066 10.060129 22 6 0 0.818273 5.809763 10.914035 23 6 0 2.013891 5.301532 10.396979 24 6 0 2.264318 5.361408 9.023453 25 6 0 1.322298 5.921889 8.177764 26 6 0 0.070369 9.649149 2.730453 27 6 0 1.179534 9.294249 1.966891 28 6 0 1.284293 9.733451 0.659015 29 6 0 0.321847 10.524095 0.058197 30 6 0 -0.789951 10.885372 0.808468 31 6 0 -0.892053 10.445700 2.114861 32 1 0 4.019553 11.849443 6.077690 33 1 0 0.822149 12.620278 3.528118 34 1 0 0.911353 7.972164 5.323312 35 1 0 -2.207663 8.975392 4.141064 36 1 0 -2.744239 7.002584 8.934898 37 1 0 -1.027524 6.781828 10.475321 38 1 0 0.628964 5.770617 11.980288 39 1 0 3.191492 4.967115 8.624168 40 1 0 1.510942 5.962894 7.112288 41 1 0 1.954254 8.676505 2.399708 42 1 0 0.442374 10.846415 -0.968791 43 1 0 -1.578162 11.502484 0.394371 44 1 0 -0.929901 11.080880 4.842119 45 1 0 -0.239446 10.104759 6.147350 46 1 0 -0.487777 6.499159 3.616975 47 1 0 -2.260852 6.514990 3.627512 48 1 0 -1.377765 7.428470 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715017 5.416650 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482527 3.870526 5.596293 2.848116 0.000000 6 N 5.978590 5.174370 6.187663 3.085025 1.352516 7 N 7.666103 5.318604 5.658450 4.507736 2.188592 8 N 2.551342 5.245511 7.415059 2.763646 4.375872 9 N 9.341927 12.661166 13.161480 9.004160 10.140095 10 C 7.255838 5.836455 6.173240 4.069575 2.084640 11 C 6.630237 4.012966 5.261004 3.821431 1.343503 12 C 4.118042 2.996351 5.826102 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994436 5.875241 2.438906 3.849364 15 C 3.697654 3.803861 5.594811 2.960662 5.057231 16 C 1.734487 4.218396 7.165718 2.938474 4.278413 17 C 1.718345 6.333309 9.531198 4.985966 5.954283 18 C 2.539999 6.338486 8.788807 4.082573 5.355813 19 C 8.187284 11.551212 12.265530 7.975708 9.148893 20 C 3.984752 7.620255 9.489284 4.755734 6.054816 21 C 4.699585 8.700389 10.838918 6.071739 7.039248 22 C 6.072198 9.922833 11.636531 6.956080 7.941059 23 C 6.758094 10.190823 11.222216 6.759763 7.983335 24 C 6.291535 9.291911 9.925542 5.608978 7.130480 25 C 4.977337 7.977225 8.987641 4.475253 6.117009 26 C 5.273798 2.369921 3.620821 2.360742 3.012520 27 C 6.427628 3.618378 2.346115 2.654658 3.657122 28 C 7.590389 4.070221 1.346433 4.037484 4.668442 29 C 7.836248 3.613972 2.350146 4.948672 5.138931 30 C 6.924450 2.343768 3.605937 4.797342 4.699976 31 C 5.611088 1.356890 4.059933 3.683567 3.671843 32 H 8.044511 6.910647 6.815150 4.792796 3.126712 33 H 6.809648 3.411782 5.075079 4.314623 2.133282 34 H 4.117651 4.772267 5.745056 0.977366 3.241515 35 H 2.847756 2.278198 6.220964 3.355115 4.117047 36 H 2.453565 7.246598 10.609807 6.048825 6.882597 37 H 4.423286 8.706655 11.363202 6.571864 7.290608 38 H 6.768760 10.780705 12.682212 7.975344 8.786071 39 H 7.115192 9.734050 9.767974 5.796401 7.455897 40 H 4.919353 7.364942 7.983164 3.631323 5.625798 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867841 4.502922 2.591051 5.991666 6.106264 43 H 7.360825 2.554630 4.506214 5.763784 5.426078 44 H 4.183514 2.295841 6.145152 3.359359 2.073677 45 H 3.538818 3.824918 6.766914 2.721654 2.044321 46 H 4.193403 4.642260 5.468435 2.623610 5.181678 47 H 3.433329 4.387886 6.569909 3.940018 5.961189 48 H 4.592847 3.471631 4.882138 3.367365 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447047 6.433760 0.000000 9 N 9.150307 11.239162 7.628150 0.000000 10 C 1.317543 1.358377 5.740567 9.923100 0.000000 11 C 2.200591 1.319583 5.666443 11.312885 2.087823 12 C 2.440102 3.603158 3.364682 10.017000 3.477428 13 C 3.301027 4.419550 2.966889 9.999307 4.296998 14 C 4.615758 5.900845 2.476368 10.045214 5.734267 15 C 5.743697 6.938863 3.180577 10.374883 6.789088 16 C 4.730727 6.443266 1.300710 8.885526 6.000411 17 C 6.070670 8.069041 2.302828 7.749366 7.382759 18 C 5.265937 7.383801 1.381671 6.857002 6.569267 19 C 8.226140 10.372576 6.488059 1.157424 9.084193 20 C 5.639463 7.872972 2.467409 5.383526 6.861147 21 C 6.543120 8.787676 3.729532 4.825835 7.719378 22 C 7.257091 9.502104 4.874449 3.505135 8.325927 23 C 7.175840 9.386539 5.086506 2.591364 8.153957 24 C 6.359780 8.533515 4.254307 3.505570 7.342309 25 C 5.539122 7.738072 2.876187 4.826946 6.655033 26 C 4.021798 4.375260 4.426474 11.336552 4.656877 27 C 4.393912 4.490314 5.187811 11.513524 4.782461 28 C 5.474296 5.062734 6.533738 12.828745 5.625659 29 C 6.164376 5.512887 7.204710 13.912296 6.295225 30 C 5.905908 5.415582 6.681763 13.775868 6.200038 31 C 4.901795 4.864572 5.356421 12.552745 5.428498 32 H 2.098323 2.151024 6.363307 9.627799 1.081073 33 H 3.229524 2.146008 6.160063 12.258414 3.146859 34 H 3.252137 5.042270 1.918611 8.150422 4.395657 35 H 5.092257 6.131155 3.316608 10.936794 6.147734 36 H 6.945716 8.963584 3.345303 7.701513 8.242253 37 H 6.913921 9.108399 4.065496 5.629632 8.113071 38 H 8.084690 10.307660 5.830564 3.487448 9.120563 39 H 6.615064 8.680724 4.894461 3.488268 7.478964 40 H 5.133472 7.230762 2.532491 5.639868 6.228312 41 H 4.189762 4.565170 4.939098 10.715163 4.592497 42 H 7.109645 6.236670 8.277317 14.914502 7.118038 43 H 6.699426 6.080235 7.437635 14.682641 6.964956 44 H 3.266324 3.954846 4.073387 10.943954 4.121132 45 H 2.528038 4.182864 2.756399 9.188520 3.751832 46 H 5.641806 6.970854 3.005497 9.657352 6.672811 47 H 6.642234 7.926485 3.474450 10.554653 7.748799 48 H 6.090229 6.952528 4.187057 11.338866 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799095 2.544342 1.563211 0.000000 15 C 5.898158 3.918799 2.562606 1.535154 0.000000 16 C 5.462902 2.976893 2.526362 1.506948 2.481668 17 C 7.239482 4.809295 4.825174 3.916770 4.664927 18 C 6.687088 4.391054 4.274784 3.672812 4.350940 19 C 10.359525 8.947366 8.921847 8.919598 9.278015 20 C 7.392645 5.362203 5.284581 4.937099 5.489395 21 C 8.369196 6.395328 6.521594 6.142876 6.775355 22 C 9.241753 7.469145 7.585670 7.340094 7.892967 23 C 9.243430 7.657802 7.619675 7.538488 7.942997 24 C 8.369144 6.821599 6.595822 6.599882 6.886308 25 C 7.401413 5.630747 5.344800 5.240322 5.575417 26 C 3.313419 2.515639 1.525462 2.537343 2.997908 27 C 3.740108 3.584093 2.536407 3.621034 3.662579 28 C 4.397376 4.719192 3.806082 4.763615 4.651699 29 C 4.696378 5.076712 4.348454 5.118539 5.091573 30 C 4.358238 4.386369 3.844265 4.417070 4.633862 31 C 3.668092 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221889 6.638349 7.639452 33 H 1.080373 2.860421 3.598924 4.874855 5.922955 34 H 4.404443 2.664626 1.930538 2.481075 3.076190 35 H 4.909192 2.737896 2.163811 1.091708 2.153264 36 H 8.162308 5.770439 5.884716 4.952553 5.661432 37 H 8.609443 6.547572 6.810304 6.305183 7.047563 38 H 10.073404 8.327026 8.544632 8.268865 8.870003 39 H 8.619412 7.278154 6.937780 7.076265 7.229409 40 H 6.861619 5.149922 4.633817 4.619384 4.805006 41 H 4.036876 3.830740 2.733548 3.865125 3.816587 42 H 5.526391 6.123676 5.431264 6.168391 6.054337 43 H 4.998191 5.062706 4.689753 5.088637 5.344589 44 H 2.719635 1.089644 2.184942 2.812688 4.224806 45 H 3.297446 1.089273 2.176718 2.737930 4.183662 46 H 6.080910 4.222873 2.784296 2.169417 1.091289 47 H 6.848288 4.710607 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500913 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761674 10.287684 6.766973 27 C 4.877200 7.243034 6.561265 10.529261 7.377177 28 C 6.126730 8.530429 7.909935 11.864802 8.754479 29 C 6.576022 8.989378 8.553698 12.909110 9.548789 30 C 5.870223 8.219312 7.962842 12.722168 9.092857 31 C 4.531565 6.861890 6.611890 11.478686 7.764397 32 H 6.787039 7.986851 7.085068 8.883187 7.166518 33 H 5.739709 7.646866 7.230625 11.274861 8.085929 34 H 2.439525 4.188744 3.174145 7.094000 3.779774 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644079 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289962 9.773812 6.919520 42 H 7.639161 10.054636 9.629208 13.927021 10.618566 43 H 6.511068 8.775832 8.659600 13.610896 9.864586 44 H 3.387173 5.160349 5.010094 9.858277 6.122574 45 H 2.569930 3.956507 3.547400 8.105383 4.479174 46 H 2.769312 4.791210 4.198047 8.597433 5.102117 47 H 2.685090 4.464671 4.392278 9.448368 5.588354 48 H 3.436944 5.698704 5.407167 10.257772 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031447 9.070350 9.025224 7.924644 6.718109 27 C 8.701722 9.608514 9.365059 8.151017 7.068815 28 C 10.081822 10.989901 10.723906 9.488890 8.429770 29 C 10.838665 11.845698 11.705921 10.526269 9.386616 30 C 10.316416 11.422375 11.444664 10.359957 9.132594 31 C 8.962954 10.091709 10.173517 9.140096 7.882069 32 H 7.934899 8.373539 8.096547 7.338458 6.842616 33 H 9.088294 10.046636 10.107697 9.217904 8.169319 34 H 5.104241 5.995066 5.838661 4.726267 3.538417 35 H 6.797004 8.065396 8.393761 7.543024 6.170854 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262974 9.055519 8.680457 7.413502 6.432201 42 H 11.915364 12.911650 12.743473 11.543384 10.425195 43 H 11.040865 12.198905 12.304747 11.266699 10.006843 44 H 7.076361 8.228544 8.539510 7.771676 6.543250 45 H 5.409798 6.502848 6.797636 6.086064 4.904898 46 H 6.455230 7.445006 7.325374 6.172399 4.940689 47 H 6.782787 7.941773 8.097628 7.136112 5.821986 48 H 7.837331 8.942446 8.944968 7.838078 6.554918 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611898 6.428150 7.187758 7.198990 33 H 3.166868 3.691561 4.096231 4.084683 3.606281 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762824 4.037549 4.989296 5.046455 4.094402 36 H 7.308998 8.318704 9.600882 10.029842 9.215972 37 H 8.331258 9.142032 10.507922 11.150867 10.504454 38 H 10.045620 10.629546 12.012691 12.838463 12.368654 39 H 8.148541 8.190935 9.476235 10.606166 10.581249 40 H 5.904591 6.138638 7.477513 8.484026 8.322442 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921034 4.976222 4.040810 45 H 3.461033 4.488505 5.708019 6.129329 5.423659 46 H 3.319621 3.649005 4.727621 5.433277 5.217076 47 H 4.007774 4.724214 5.633694 5.956783 5.404701 48 H 2.671909 3.194790 3.927240 4.236247 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434503 5.026260 4.983538 0.000000 35 H 2.828098 7.126634 4.779190 3.483164 0.000000 36 H 7.861205 8.797986 8.573848 5.229435 5.211595 37 H 9.129053 8.396003 9.261340 5.631992 6.806412 38 H 11.022547 9.126274 10.880917 7.017256 8.931431 39 H 9.437230 7.384895 9.494968 5.012485 8.081793 40 H 7.130513 6.481896 7.592198 2.756285 5.633057 41 H 3.363428 5.278309 4.255387 3.182954 4.521416 42 H 3.383810 7.965876 4.849021 6.933384 6.052606 43 H 2.132515 7.984667 4.102600 6.554029 4.562913 44 H 2.800504 5.158916 2.676942 3.644980 2.560710 45 H 4.099159 4.603026 3.783543 2.559559 3.028949 46 H 4.242048 7.415975 6.260343 2.653091 3.060131 47 H 4.428567 8.596699 6.840271 3.880976 2.513989 48 H 3.069154 7.887770 5.750817 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814552 10.098916 7.350799 5.456063 42 H 11.091104 12.233117 13.909608 11.582257 9.502339 43 H 9.723653 11.145104 13.113321 11.540806 9.239049 44 H 6.056002 7.086913 9.032298 8.286610 6.107795 45 H 4.864966 5.513099 7.318612 6.655926 4.598914 46 H 5.798738 6.885356 8.468937 6.399701 4.061979 47 H 5.351613 6.963101 8.869836 7.555828 5.164775 48 H 6.691859 8.110829 9.929633 8.105726 5.719965 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975348 4.514471 0.000000 45 H 4.571329 7.187099 6.069808 1.770076 0.000000 46 H 3.490858 6.386945 6.050403 4.763257 4.411895 47 H 4.893543 6.869838 5.982839 4.908569 4.829297 48 H 3.558082 5.131263 4.544434 4.417566 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456124568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000002 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 1733. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000170 0.000000794 0.000000262 2 9 0.000000288 0.000001116 0.000000730 3 9 -0.000000568 0.000000425 0.000000036 4 8 -0.000000253 0.000000055 -0.000000092 5 7 0.000000728 -0.000000288 0.000000309 6 7 0.000000935 -0.000000811 0.000000134 7 7 0.000000677 -0.000000581 0.000000562 8 7 0.000000030 -0.000000174 -0.000000089 9 7 -0.000000527 -0.000002168 -0.000001218 10 6 0.000001044 -0.000000688 0.000000279 11 6 0.000001310 0.000000281 0.000000368 12 6 0.000000378 0.000000286 0.000000414 13 6 0.000000294 0.000000148 0.000000315 14 6 -0.000000309 0.000000550 0.000000163 15 6 -0.000000539 0.000000800 -0.000000074 16 6 -0.000000713 0.000000805 -0.000000034 17 6 -0.000000036 0.000000337 0.000000054 18 6 -0.000000243 -0.000000051 -0.000000033 19 6 -0.000000140 -0.000001917 -0.000000721 20 6 -0.000000174 -0.000000498 -0.000000317 21 6 -0.000000084 -0.000000637 -0.000000340 22 6 -0.000000329 -0.000000967 -0.000000410 23 6 -0.000000438 -0.000001329 -0.000000890 24 6 -0.000000446 -0.000001268 -0.000000984 25 6 -0.000000473 -0.000000772 -0.000000598 26 6 -0.000000089 0.000000562 0.000000268 27 6 -0.000000182 0.000000398 0.000000019 28 6 0.000000077 0.000000545 -0.000000153 29 6 -0.000000182 0.000000922 0.000000468 30 6 0.000000129 0.000001156 0.000000537 31 6 0.000000179 0.000001016 0.000000379 32 1 0.000001030 -0.000001205 0.000000171 33 1 0.000000941 0.000000124 0.000000747 34 1 -0.000000162 -0.000000131 -0.000000237 35 1 -0.000000053 0.000000890 0.000000374 36 1 -0.000000013 0.000000280 0.000000050 37 1 0.000000151 -0.000000463 -0.000000161 38 1 0.000000021 -0.000001217 -0.000000497 39 1 -0.000000666 -0.000001457 -0.000000950 40 1 -0.000000589 -0.000000679 -0.000000569 41 1 -0.000000288 0.000000046 -0.000000120 42 1 -0.000000068 0.000001093 0.000000390 43 1 0.000000286 0.000001426 0.000000766 44 1 0.000000670 0.000000461 0.000000636 45 1 0.000000538 0.000000058 0.000000363 46 1 -0.000000835 0.000000556 -0.000000279 47 1 -0.000000801 0.000001105 -0.000000052 48 1 -0.000000679 0.000001060 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000116 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 90 92 DE= -2.14D-11 DEPred=-2.87D-11 R= 7.46D-01 Trust test= 7.46D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00268 0.00291 0.00314 0.00447 0.00802 Eigenvalues --- 0.00855 0.01039 0.01309 0.01590 0.01660 Eigenvalues --- 0.01843 0.01969 0.02087 0.02125 0.02130 Eigenvalues --- 0.02178 0.02190 0.02219 0.02229 0.02235 Eigenvalues --- 0.02239 0.02240 0.02265 0.02269 0.02289 Eigenvalues --- 0.02296 0.02306 0.02330 0.02351 0.02486 Eigenvalues --- 0.02523 0.02710 0.02917 0.03384 0.04391 Eigenvalues --- 0.04801 0.05061 0.05172 0.05492 0.05532 Eigenvalues --- 0.05616 0.06041 0.06758 0.07157 0.07267 Eigenvalues --- 0.07365 0.08556 0.08565 0.09573 0.12815 Eigenvalues --- 0.14948 0.15765 0.15844 0.15973 0.15976 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16018 Eigenvalues --- 0.16034 0.16135 0.16246 0.17410 0.17479 Eigenvalues --- 0.18974 0.19480 0.21504 0.22025 0.22210 Eigenvalues --- 0.22858 0.23116 0.23319 0.23450 0.23691 Eigenvalues --- 0.24146 0.24518 0.24850 0.24986 0.25000 Eigenvalues --- 0.25272 0.25498 0.25807 0.26678 0.27132 Eigenvalues --- 0.28596 0.29416 0.29628 0.30352 0.31178 Eigenvalues --- 0.33033 0.33458 0.34093 0.34532 0.34659 Eigenvalues --- 0.34709 0.34967 0.35034 0.35345 0.35492 Eigenvalues --- 0.35542 0.35575 0.35600 0.35624 0.35723 Eigenvalues --- 0.35914 0.36080 0.36129 0.36338 0.37772 Eigenvalues --- 0.39654 0.40454 0.41017 0.42805 0.42931 Eigenvalues --- 0.43485 0.45257 0.46039 0.46117 0.47014 Eigenvalues --- 0.47215 0.47379 0.47612 0.48021 0.48312 Eigenvalues --- 0.48622 0.49154 0.50910 0.51975 0.52257 Eigenvalues --- 0.52802 0.53924 0.55717 0.56201 0.60098 Eigenvalues --- 0.67025 0.67366 1.31245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.67042453D-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= 2.68065543D-03 Quartic linear search produced a step of -0.29508. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 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0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.159589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926453 6.673985 2 9 0 -1.988333 10.819609 2.821625 3 9 0 2.368694 9.374737 -0.053922 4 8 0 1.084358 8.418121 4.470994 5 7 0 1.125689 11.198083 5.088928 6 7 0 2.144323 10.918951 5.933777 7 7 0 2.700516 12.625088 4.565945 8 7 0 -0.492537 7.381475 6.490034 9 7 0 3.769651 4.254593 11.989583 10 6 0 3.060423 11.797945 5.581567 11 6 0 1.478431 12.214576 4.284369 12 6 0 -0.101734 10.427984 5.116294 13 6 0 -0.055011 9.191336 4.180182 14 6 0 -1.351362 8.339592 4.374183 15 6 0 -1.369564 7.118390 3.444113 16 6 0 -1.478637 7.879726 5.803594 17 6 0 -2.193955 7.228459 8.034307 18 6 0 -0.874663 7.012505 7.765516 19 6 0 2.985522 4.722284 11.278220 20 6 0 0.120909 6.429465 8.682172 21 6 0 -0.114460 6.371095 10.060130 22 6 0 0.818288 5.809787 10.914034 23 6 0 2.013891 5.301525 10.396973 24 6 0 2.264304 5.361375 9.023443 25 6 0 1.322286 5.921862 8.177756 26 6 0 0.070367 9.649151 2.730451 27 6 0 1.179535 9.294256 1.966890 28 6 0 1.284295 9.733458 0.659015 29 6 0 0.321845 10.524097 0.058195 30 6 0 -0.789956 10.885369 0.808464 31 6 0 -0.892058 10.445697 2.114857 32 1 0 4.019528 11.849456 6.077734 33 1 0 0.822164 12.620260 3.528102 34 1 0 0.911356 7.972168 5.323310 35 1 0 -2.207663 8.975379 4.141055 36 1 0 -2.744228 7.002615 8.934907 37 1 0 -1.027495 6.781881 10.475325 38 1 0 0.628991 5.770661 11.980291 39 1 0 3.191467 4.967058 8.624154 40 1 0 1.510919 5.962848 7.112277 41 1 0 1.954257 8.676517 2.399710 42 1 0 0.442372 10.846417 -0.968793 43 1 0 -1.578169 11.502476 0.394365 44 1 0 -0.929911 11.080880 4.842115 45 1 0 -0.239460 10.104758 6.147347 46 1 0 -0.487765 6.499151 3.616985 47 1 0 -2.260839 6.514980 3.627504 48 1 0 -1.377741 7.428457 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647500 4.234264 4.799948 0.000000 5 N 5.482504 3.870534 5.596298 2.848111 0.000000 6 N 5.978559 5.174379 6.187687 3.085030 1.352516 7 N 7.666080 5.318619 5.658449 4.507721 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375871 9 N 9.341927 12.661171 13.161481 9.004163 10.140100 10 C 7.255809 5.836468 6.173261 4.069572 2.084640 11 C 6.630219 4.012979 5.260990 3.821413 1.343503 12 C 4.118022 2.996353 5.826102 2.421316 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875241 2.438907 3.849365 15 C 3.697667 3.803864 5.594812 2.960662 5.057232 16 C 1.734487 4.218393 7.165718 2.938475 4.278406 17 C 1.718345 6.333300 9.531197 4.985963 5.954259 18 C 2.539999 6.338482 8.788806 4.082572 5.355800 19 C 8.187284 11.551216 12.265531 7.975711 9.148895 20 C 3.984752 7.620254 9.489284 4.755734 6.054808 21 C 4.699586 8.700381 10.838910 6.071731 7.039221 22 C 6.072198 9.922828 11.636524 6.956074 7.941038 23 C 6.758094 10.190826 11.222216 6.759765 7.983335 24 C 6.291534 9.291920 9.925549 5.608989 7.130499 25 C 4.977336 7.977233 8.987649 4.475265 6.117027 26 C 5.273793 2.369922 3.620821 2.360742 3.012525 27 C 6.427625 3.618378 2.346115 2.654658 3.657126 28 C 7.590387 4.070221 1.346432 4.037484 4.668449 29 C 7.836243 3.613972 2.350146 4.948672 5.138939 30 C 6.924443 2.343768 3.605938 4.797342 4.699985 31 C 5.611080 1.356890 4.059933 3.683567 3.671850 32 H 8.044478 6.910660 6.815181 4.792796 3.126713 33 H 6.809636 3.411795 5.075044 4.314599 2.133282 34 H 4.117650 4.772268 5.745054 0.977366 3.241512 35 H 2.847754 2.278197 6.220961 3.355115 4.117051 36 H 2.453566 7.246587 10.609805 6.048822 6.882569 37 H 4.423287 8.706640 11.363188 6.571848 7.290563 38 H 6.768761 10.780696 12.682200 7.975333 8.786040 39 H 7.115190 9.734065 9.767988 5.796420 7.455933 40 H 4.919351 7.364956 7.983181 3.631349 5.625836 41 H 6.569713 4.507202 2.584488 2.261352 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106273 43 H 7.360818 2.554630 4.506213 5.763783 5.426087 44 H 4.183495 2.295844 6.145152 3.359359 2.073678 45 H 3.538791 3.824918 6.766915 2.721653 2.044319 46 H 4.193411 4.642268 5.468446 2.623613 5.181680 47 H 3.433352 4.387884 6.569907 3.940020 5.961189 48 H 4.592862 3.471639 4.882131 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447042 6.433753 0.000000 9 N 9.150309 11.239157 7.628150 0.000000 10 C 1.317543 1.358377 5.740560 9.923096 0.000000 11 C 2.200591 1.319582 5.666439 11.312884 2.087823 12 C 2.440102 3.603159 3.364685 10.017010 3.477428 13 C 3.301033 4.419547 2.966891 9.999311 4.297001 14 C 4.615759 5.900844 2.476367 10.045213 5.734267 15 C 5.743700 6.938860 3.180570 10.374870 6.789089 16 C 4.730717 6.443257 1.300711 8.885526 6.000400 17 C 6.070635 8.069014 2.302828 7.749366 7.382724 18 C 5.265916 7.383783 1.381671 6.857002 6.569244 19 C 8.226140 10.372568 6.488059 1.157424 9.084186 20 C 5.639447 7.872956 2.467409 5.383526 6.861127 21 C 6.543079 8.787638 3.729530 4.825835 7.719333 22 C 7.257058 9.502070 4.874448 3.505135 8.325887 23 C 7.175835 9.386528 5.086506 2.591364 8.153945 24 C 6.359802 8.533527 4.254308 3.505570 7.342325 25 C 5.539141 7.738083 2.876188 4.826946 6.655048 26 C 4.021813 4.375263 4.426474 11.336555 4.656889 27 C 4.393932 4.490312 5.187811 11.513526 4.782476 28 C 5.474318 5.062737 6.533739 12.828747 5.625679 29 C 6.164397 5.512898 7.204710 13.912299 6.295247 30 C 5.905925 5.415596 6.681764 13.775871 6.200059 31 C 4.901809 4.864583 5.356421 12.552749 5.428514 32 H 2.098323 2.151024 6.363299 9.627790 1.081073 33 H 3.229524 2.146008 6.160060 12.258415 3.146860 34 H 3.252139 5.042257 1.918614 8.150424 4.395651 35 H 5.092259 6.131160 3.316609 10.936796 6.147738 36 H 6.945675 8.963552 3.345303 7.701512 8.242211 37 H 6.913859 9.108343 4.065494 5.629633 8.113004 38 H 8.084643 10.307614 5.830563 3.487448 9.120508 39 H 6.615110 8.680756 4.894462 3.488268 7.479005 40 H 5.133520 7.230794 2.532494 5.639869 6.228354 41 H 4.189781 4.565160 4.939098 10.715164 4.592508 42 H 7.109667 6.236682 8.277317 14.914504 7.118062 43 H 6.699442 6.080254 7.437636 14.682645 6.964977 44 H 3.266321 3.954851 4.073392 10.943965 4.121133 45 H 2.528031 4.182864 2.756402 9.188532 3.751828 46 H 5.641812 6.970851 3.005484 9.657331 6.672813 47 H 6.642236 7.926482 3.474448 10.554645 7.748800 48 H 6.090232 6.952523 4.187048 11.338849 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391501 1.551704 0.000000 14 C 4.799093 2.544343 1.563211 0.000000 15 C 5.898154 3.918800 2.562607 1.535154 0.000000 16 C 5.462895 2.976889 2.526361 1.506948 2.481669 17 C 7.239463 4.809278 4.825168 3.916770 4.664935 18 C 6.687076 4.391047 4.274781 3.672811 4.350938 19 C 10.359523 8.947373 8.921850 8.919596 9.278003 20 C 7.392635 5.362202 5.284581 4.937098 5.489389 21 C 8.369169 6.395313 6.521586 6.142873 6.775354 22 C 9.241730 7.469135 7.585663 7.340091 7.892963 23 C 9.243426 7.657808 7.619677 7.538486 7.942986 24 C 8.369157 6.821618 6.595832 6.599881 6.886293 25 C 7.401425 5.630765 5.344811 5.240322 5.575402 26 C 3.313414 2.515640 1.525462 2.537343 2.997910 27 C 3.740095 3.584094 2.536407 3.621033 3.662579 28 C 4.397367 4.719193 3.806082 4.763615 4.651700 29 C 4.696377 5.076713 4.348454 5.118539 5.091576 30 C 4.358243 4.386371 3.844265 4.417070 4.633866 31 C 3.668097 3.103796 2.557271 3.122690 3.614679 32 H 3.131557 4.464275 5.221894 6.638350 7.639454 33 H 1.080373 2.860422 3.598911 4.874852 5.922947 34 H 4.404429 2.664627 1.930538 2.481075 3.076185 35 H 4.909198 2.737899 2.163811 1.091708 2.153264 36 H 8.162285 5.770419 5.884708 4.952553 5.661442 37 H 8.609401 6.547543 6.810288 6.305179 7.047566 38 H 10.073371 8.327008 8.544622 8.268861 8.870001 39 H 8.619441 7.278184 6.937797 7.076265 7.229389 40 H 6.861649 5.149955 4.633838 4.619385 4.804986 41 H 4.036857 3.830740 2.733547 3.865124 3.816585 42 H 5.526390 6.123677 5.431264 6.168391 6.054340 43 H 4.998202 5.062707 4.689754 5.088637 5.344594 44 H 2.719643 1.089644 2.184944 2.812693 4.224811 45 H 3.297449 1.089273 2.176717 2.737927 4.183659 46 H 6.080905 4.222875 2.784300 2.169418 1.091289 47 H 6.848285 4.710608 3.511981 2.171149 1.091836 48 H 5.884167 4.244412 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451978 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452063 2.418972 25 C 4.161135 3.753894 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761672 10.287687 6.766972 27 C 4.877199 7.243031 6.561264 10.529263 7.377176 28 C 6.126729 8.530427 7.909933 11.864803 8.754478 29 C 6.576020 8.989374 8.553695 12.909112 9.548788 30 C 5.870221 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861884 6.611888 11.478689 7.764396 32 H 6.787027 7.986812 7.085041 8.883175 7.166493 33 H 5.739705 7.646854 7.230616 11.274860 8.085922 34 H 2.439526 4.188743 3.174144 7.094002 3.779775 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742012 2.723896 4.581581 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289961 9.773812 6.919519 42 H 7.639159 10.054633 9.629206 13.927022 10.618565 43 H 6.511066 8.775826 8.659597 13.610899 9.864586 44 H 3.387172 5.160334 5.010089 9.858286 6.122574 45 H 2.569921 3.956484 3.547391 8.105392 4.479172 46 H 2.769310 4.791212 4.198040 8.597413 5.102104 47 H 2.685096 4.464688 4.392284 9.448361 5.588355 48 H 3.436945 5.698712 5.407165 10.257756 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031438 9.070343 9.025225 7.924653 6.718118 27 C 8.701714 9.608507 9.365060 8.151025 7.068824 28 C 10.081814 10.989894 10.723906 9.488898 8.429779 29 C 10.838657 11.845692 11.705921 10.526277 9.386624 30 C 10.316408 11.422369 11.444665 10.359966 9.132602 31 C 8.962946 10.091703 10.173519 9.140105 7.882077 32 H 7.934846 8.373490 8.096530 7.338474 6.842629 33 H 9.088274 10.046619 10.107694 9.217915 8.169329 34 H 5.104234 5.995061 5.838662 4.726277 3.538429 35 H 6.797003 8.065395 8.393762 7.543025 6.170856 36 H 2.929271 4.246329 5.260327 5.271328 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055511 8.680457 7.413510 6.432210 42 H 11.915356 12.911643 12.743474 11.543392 10.425202 43 H 11.040857 12.198899 12.304749 11.266708 10.006851 44 H 7.076349 8.228537 8.539517 7.771695 6.543268 45 H 5.409781 6.502838 6.797643 6.086086 4.904919 46 H 6.455221 7.444994 7.325355 6.172375 4.940666 47 H 6.782796 7.941779 8.097623 7.136098 5.821973 48 H 7.837327 8.942439 8.944954 7.838059 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625080 5.611919 6.428178 7.187787 7.199014 33 H 3.166850 3.691531 4.096201 4.084663 3.606274 34 H 3.200383 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989294 5.046452 4.094400 36 H 7.308992 8.318701 9.600880 10.029838 9.215966 37 H 8.331243 9.142017 10.507908 11.150852 10.504439 38 H 10.045609 10.629535 12.012679 12.838452 12.368644 39 H 8.148558 8.190951 9.476250 10.606180 10.581264 40 H 5.904610 6.138656 7.477530 8.484041 8.322457 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921035 4.976223 4.040811 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319631 3.649015 4.727634 5.433290 5.217088 47 H 4.007773 4.724213 5.633693 5.956781 5.404699 48 H 2.671907 3.194783 3.927235 4.236247 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465185 0.000000 33 H 3.108785 4.161478 0.000000 34 H 4.434503 5.026256 4.983521 0.000000 35 H 2.828096 7.126637 4.779196 3.483165 0.000000 36 H 7.861198 8.797937 8.573833 5.229433 5.211594 37 H 9.129037 8.395926 9.261307 5.631979 6.806410 38 H 11.022538 9.126207 10.880892 7.017247 8.931430 39 H 9.437246 7.384941 9.494991 5.012501 8.081796 40 H 7.130529 6.481941 7.592222 2.756311 5.633059 41 H 3.363428 5.278328 4.255352 3.182952 4.521414 42 H 3.383810 7.965907 4.849003 6.933383 6.052603 43 H 2.132515 7.984691 4.102603 6.554030 4.562912 44 H 2.800505 5.158915 2.676955 3.644983 2.560717 45 H 4.099159 4.603020 3.783549 2.559562 3.028949 46 H 4.242059 7.415979 6.260335 2.653086 3.060132 47 H 4.428566 8.596701 6.840265 3.880976 2.513986 48 H 3.069158 7.887772 5.750805 3.754147 2.473931 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814536 10.098904 7.350815 5.456083 42 H 11.091100 12.233102 13.909597 11.582272 9.502354 43 H 9.723646 11.145089 13.113311 11.540821 9.239063 44 H 6.055983 7.086887 9.032283 8.286639 6.107826 45 H 4.864940 5.513067 7.318595 6.655959 4.598949 46 H 5.798741 6.885352 8.468927 6.399672 4.061949 47 H 5.351633 6.963119 8.869847 7.555807 5.164751 48 H 6.691869 8.110830 9.929628 8.105703 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975348 4.514473 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490867 6.386958 6.050414 4.763263 4.411892 47 H 4.893542 6.869835 5.982836 4.908573 4.829295 48 H 3.558071 5.131264 4.544441 4.417572 4.745170 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4458792893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000002 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000088 0.000000848 0.000000315 2 9 0.000000410 0.000001156 0.000000717 3 9 -0.000000343 0.000000359 -0.000000140 4 8 -0.000000165 -0.000000071 -0.000000096 5 7 0.000001078 -0.000000604 0.000000242 6 7 0.000000535 -0.000000553 -0.000000037 7 7 0.000001377 -0.000000493 0.000000368 8 7 -0.000000298 0.000000149 -0.000000031 9 7 -0.000000454 -0.000002143 -0.000001163 10 6 0.000000906 -0.000000825 0.000000296 11 6 0.000000536 -0.000000023 0.000000923 12 6 0.000000627 0.000000390 0.000000473 13 6 -0.000000006 0.000000389 0.000000176 14 6 -0.000000147 0.000000795 0.000000087 15 6 -0.000000550 0.000000901 0.000000036 16 6 -0.000000013 0.000000263 0.000000167 17 6 -0.000000103 0.000000191 0.000000091 18 6 -0.000000052 -0.000000045 -0.000000314 19 6 -0.000000506 -0.000001770 -0.000001035 20 6 -0.000000211 -0.000000512 -0.000000345 21 6 -0.000000054 -0.000000671 -0.000000337 22 6 -0.000000091 -0.000001158 -0.000000564 23 6 -0.000000304 -0.000001375 -0.000000788 24 6 -0.000000475 -0.000001184 -0.000000656 25 6 -0.000000519 -0.000000768 -0.000000581 26 6 0.000000023 0.000000559 0.000000218 27 6 -0.000000216 0.000000423 0.000000058 28 6 -0.000000308 0.000000588 0.000000196 29 6 -0.000000013 0.000000934 0.000000309 30 6 0.000000113 0.000001156 0.000000598 31 6 0.000000182 0.000000848 0.000000529 32 1 0.000001052 -0.000001173 0.000000144 33 1 0.000000954 0.000000215 0.000000583 34 1 -0.000000263 -0.000000184 -0.000000145 35 1 -0.000000067 0.000000945 0.000000291 36 1 -0.000000065 0.000000269 0.000000097 37 1 0.000000074 -0.000000519 -0.000000145 38 1 -0.000000032 -0.000001267 -0.000000523 39 1 -0.000000658 -0.000001353 -0.000000958 40 1 -0.000000539 -0.000000610 -0.000000574 41 1 -0.000000334 0.000000079 -0.000000196 42 1 -0.000000093 0.000001112 0.000000389 43 1 0.000000267 0.000001468 0.000000745 44 1 0.000000632 0.000000431 0.000000511 45 1 0.000000522 0.000000155 0.000000351 46 1 -0.000000801 0.000000561 -0.000000285 47 1 -0.000000821 0.000001068 -0.000000017 48 1 -0.000000700 0.000001049 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000070 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= -1.09D-11 DEPred=-2.16D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00293 0.00323 0.00445 0.00599 Eigenvalues --- 0.00856 0.01020 0.01296 0.01571 0.01657 Eigenvalues --- 0.01841 0.01967 0.02116 0.02126 0.02130 Eigenvalues --- 0.02178 0.02190 0.02219 0.02228 0.02235 Eigenvalues --- 0.02238 0.02239 0.02265 0.02270 0.02288 Eigenvalues --- 0.02297 0.02306 0.02323 0.02356 0.02480 Eigenvalues --- 0.02526 0.02710 0.02907 0.03371 0.04385 Eigenvalues --- 0.04787 0.05012 0.05170 0.05451 0.05543 Eigenvalues --- 0.05614 0.06014 0.06750 0.07169 0.07336 Eigenvalues --- 0.07720 0.08452 0.08583 0.09584 0.12769 Eigenvalues --- 0.15085 0.15637 0.15843 0.15975 0.15982 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16024 0.16117 0.16257 0.17370 0.17568 Eigenvalues --- 0.18809 0.19459 0.21514 0.22026 0.22114 Eigenvalues --- 0.22735 0.23072 0.23285 0.23461 0.23701 Eigenvalues --- 0.24144 0.24527 0.24881 0.24983 0.25003 Eigenvalues --- 0.25277 0.25597 0.25812 0.26574 0.27182 Eigenvalues --- 0.28618 0.29506 0.29653 0.30350 0.31232 Eigenvalues --- 0.32992 0.33401 0.34124 0.34535 0.34671 Eigenvalues --- 0.34707 0.34940 0.34994 0.35336 0.35488 Eigenvalues --- 0.35536 0.35571 0.35600 0.35618 0.35720 Eigenvalues --- 0.35931 0.36055 0.36103 0.36365 0.37832 Eigenvalues --- 0.39506 0.40582 0.41023 0.42788 0.42852 Eigenvalues --- 0.43480 0.45330 0.46040 0.46113 0.47034 Eigenvalues --- 0.47131 0.47345 0.47448 0.47942 0.48314 Eigenvalues --- 0.48616 0.49335 0.50539 0.51875 0.52312 Eigenvalues --- 0.52794 0.53868 0.55211 0.56010 0.60069 Eigenvalues --- 0.66452 0.67499 1.31178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.29881375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16402133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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-0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000026 0.000004 NO Predicted change in Energy=-2.493250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926440 6.673982 2 9 0 -1.988319 10.819621 2.821636 3 9 0 2.368687 9.374721 -0.053927 4 8 0 1.084357 8.418108 4.470992 5 7 0 1.125702 11.198082 5.088916 6 7 0 2.144361 10.918935 5.933729 7 7 0 2.700504 12.625114 4.565930 8 7 0 -0.492537 7.381480 6.490040 9 7 0 3.769646 4.254603 11.989597 10 6 0 3.060445 11.797945 5.581519 11 6 0 1.478412 12.214603 4.284378 12 6 0 -0.101718 10.427980 5.116297 13 6 0 -0.055006 9.191333 4.180184 14 6 0 -1.351362 8.339597 4.374188 15 6 0 -1.369575 7.118397 3.444115 16 6 0 -1.478637 7.879727 5.803597 17 6 0 -2.193961 7.228441 8.034303 18 6 0 -0.874667 7.012499 7.765518 19 6 0 2.985517 4.722291 11.278232 20 6 0 0.120905 6.429461 8.682176 21 6 0 -0.114480 6.371063 10.060130 22 6 0 0.818268 5.809758 10.914036 23 6 0 2.013887 5.301528 10.396982 24 6 0 2.264316 5.361406 9.023457 25 6 0 1.322298 5.921889 8.177766 26 6 0 0.070371 9.649148 2.730454 27 6 0 1.179535 9.294247 1.966889 28 6 0 1.284293 9.733448 0.659013 29 6 0 0.321847 10.524093 0.058197 30 6 0 -0.789950 10.885372 0.808470 31 6 0 -0.892050 10.445701 2.114863 32 1 0 4.019563 11.849449 6.077661 33 1 0 0.822121 12.620304 3.528142 34 1 0 0.911355 7.972159 5.323310 35 1 0 -2.207660 8.975390 4.141062 36 1 0 -2.744239 7.002590 8.934898 37 1 0 -1.027529 6.781824 10.475320 38 1 0 0.628957 5.770610 11.980290 39 1 0 3.191491 4.967114 8.624173 40 1 0 1.510944 5.962896 7.112291 41 1 0 1.954254 8.676502 2.399705 42 1 0 0.442372 10.846413 -0.968791 43 1 0 -1.578160 11.502485 0.394374 44 1 0 -0.929898 11.080875 4.842126 45 1 0 -0.239434 10.104754 6.147352 46 1 0 -0.487777 6.499154 3.616980 47 1 0 -2.260851 6.514991 3.627511 48 1 0 -1.377757 7.428467 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482527 3.870519 5.596292 2.848121 0.000000 6 N 5.978599 5.174363 6.187644 3.085019 1.352515 7 N 7.666102 5.318592 5.658466 4.507754 2.188592 8 N 2.551342 5.245509 7.415060 2.763647 4.375876 9 N 9.341927 12.661166 13.161488 9.004164 10.140105 10 C 7.255844 5.836445 6.173232 4.069581 2.084640 11 C 6.630231 4.012956 5.261028 3.821450 1.343503 12 C 4.118039 2.996350 5.826103 2.421318 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875240 2.438906 3.849365 15 C 3.697655 3.803865 5.594810 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278415 17 C 1.718345 6.333306 9.531198 4.985967 5.954285 18 C 2.539999 6.338483 8.788808 4.082574 5.355817 19 C 8.187285 11.551212 12.265537 7.975712 9.148902 20 C 3.984752 7.620253 9.489287 4.755736 6.054822 21 C 4.699585 8.700387 10.838921 6.071743 7.039256 22 C 6.072197 9.922832 11.636536 6.956084 7.941069 23 C 6.758094 10.190823 11.222222 6.759767 7.983344 24 C 6.291536 9.291910 9.925547 5.608980 7.130486 25 C 4.977337 7.977224 8.987644 4.475254 6.117014 26 C 5.273797 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668441 29 C 7.836245 3.613973 2.350146 4.948672 5.138928 30 C 6.924446 2.343768 3.605938 4.797342 4.699971 31 C 5.611085 1.356890 4.059933 3.683567 3.671838 32 H 8.044521 6.910636 6.815133 4.792799 3.126712 33 H 6.809634 3.411771 5.075125 4.314648 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241522 35 H 2.847756 2.278198 6.220961 3.355114 4.117048 36 H 2.453565 7.246594 10.609806 6.048826 6.882599 37 H 4.423285 8.706654 11.363206 6.571868 7.290617 38 H 6.768759 10.780704 12.682217 7.975348 8.786082 39 H 7.115193 9.734049 9.767979 5.796402 7.455903 40 H 4.919354 7.364940 7.983167 3.631322 5.625800 41 H 6.569715 4.507202 2.584487 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106261 43 H 7.360821 2.554630 4.506214 5.763783 5.426072 44 H 4.183504 2.295841 6.145157 3.359360 2.073676 45 H 3.538819 3.824921 6.766913 2.721651 2.044321 46 H 4.193402 4.642266 5.468439 2.623609 5.181682 47 H 3.433332 4.387887 6.569905 3.940017 5.961190 48 H 4.592850 3.471638 4.882132 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447055 6.433771 0.000000 9 N 9.150323 11.239188 7.628151 0.000000 10 C 1.317543 1.358377 5.740579 9.923126 0.000000 11 C 2.200591 1.319582 5.666451 11.312902 2.087823 12 C 2.440103 3.603158 3.364680 10.017000 3.477428 13 C 3.301022 4.419558 2.966889 9.999309 4.296999 14 C 4.615758 5.900850 2.476368 10.045215 5.734270 15 C 5.743693 6.938872 3.180576 10.374881 6.789089 16 C 4.730733 6.443271 1.300710 8.885527 6.000418 17 C 6.070683 8.069044 2.302828 7.749366 7.382770 18 C 5.265949 7.383811 1.381671 6.857002 6.569281 19 C 8.226156 10.372600 6.488060 1.157424 9.084219 20 C 5.639477 7.872987 2.467410 5.383526 6.861165 21 C 6.543140 8.787691 3.729532 4.825835 7.719401 22 C 7.257111 9.502123 4.874450 3.505135 8.325952 23 C 7.175856 9.386561 5.086507 2.591364 8.153980 24 C 6.359790 8.533537 4.254308 3.505570 7.342328 25 C 5.539130 7.738091 2.876187 4.826946 6.655050 26 C 4.021786 4.375265 4.426474 11.336555 4.656870 27 C 4.393896 4.490327 5.187812 11.513529 4.782455 28 C 5.474279 5.062746 6.533739 12.828751 5.625649 29 C 6.164360 5.512890 7.204710 13.912301 6.295213 30 C 5.905894 5.415577 6.681763 13.775871 6.200026 31 C 4.901783 4.864567 5.356420 12.552748 5.428488 32 H 2.098323 2.151024 6.363321 9.627831 1.081073 33 H 3.229524 2.146008 6.160068 12.258429 3.146860 34 H 3.252138 5.042288 1.918612 8.150426 4.395668 35 H 5.092259 6.131155 3.316608 10.936796 6.147736 36 H 6.945731 8.963586 3.345303 7.701513 8.242265 37 H 6.913944 9.108412 4.065497 5.629632 8.113094 38 H 8.084713 10.307679 5.830565 3.487448 9.120590 39 H 6.615069 8.680747 4.894461 3.488268 7.478982 40 H 5.133473 7.230779 2.532491 5.639868 6.228324 41 H 4.189746 4.565190 4.939099 10.715169 4.592494 42 H 7.109628 6.236672 8.277317 14.914508 7.118025 43 H 6.699414 6.080226 7.437635 14.682644 6.964942 44 H 3.266327 3.954842 4.073381 10.943950 4.121132 45 H 2.528043 4.182863 2.756396 9.188516 3.751834 46 H 5.641802 6.970870 3.005494 9.657348 6.672816 47 H 6.642233 7.926492 3.474451 10.554655 7.748802 48 H 6.090219 6.952533 4.187054 11.338863 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239480 4.809292 4.825174 3.916770 4.664927 18 C 6.687092 4.391052 4.274784 3.672812 4.350939 19 C 10.359541 8.947365 8.921849 8.919599 9.278013 20 C 7.392653 5.362202 5.284582 4.937099 5.489393 21 C 8.369204 6.395328 6.521596 6.142877 6.775354 22 C 9.241763 7.469145 7.585671 7.340095 7.892966 23 C 9.243444 7.657802 7.619676 7.538488 7.942995 24 C 8.369158 6.821597 6.595823 6.599882 6.886307 25 C 7.401425 5.630744 5.344800 5.240322 5.575416 26 C 3.313430 2.515639 1.525462 2.537343 2.997909 27 C 3.740129 3.584094 2.536407 3.621033 3.662578 28 C 4.397395 4.719193 3.806082 4.763614 4.651698 29 C 4.696390 5.076713 4.348454 5.118537 5.091573 30 C 4.358240 4.386370 3.844265 4.417069 4.633864 31 C 3.668093 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221888 6.638352 7.639452 33 H 1.080373 2.860419 3.598938 4.874861 5.922969 34 H 4.404460 2.664625 1.930537 2.481074 3.076186 35 H 4.909192 2.737899 2.163811 1.091708 2.153264 36 H 8.162304 5.770436 5.884715 4.952552 5.661432 37 H 8.609448 6.547573 6.810306 6.305184 7.047562 38 H 10.073414 8.327027 8.544635 8.268866 8.870002 39 H 8.619429 7.278151 6.937781 7.076265 7.229408 40 H 6.861632 5.149918 4.633816 4.619384 4.805006 41 H 4.036902 3.830740 2.733548 3.865124 3.816585 42 H 5.526402 6.123677 5.431264 6.168390 6.054337 43 H 4.998188 5.062707 4.689753 5.088636 5.344592 44 H 2.719629 1.089644 2.184943 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737932 4.183663 46 H 6.080927 4.222874 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287687 6.766974 27 C 4.877200 7.243034 6.561266 10.529267 7.377179 28 C 6.126729 8.530428 7.909935 11.864808 8.754481 29 C 6.576020 8.989376 8.553697 12.909114 9.548790 30 C 5.870221 8.219310 7.962841 12.722171 9.092857 31 C 4.531564 6.861888 6.611889 11.478688 7.764397 32 H 6.787048 7.986867 7.085086 8.883218 7.166541 33 H 5.739709 7.646857 7.230624 11.274874 8.085932 34 H 2.439525 4.188746 3.174146 7.094004 3.779777 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899600 7.145156 6.289964 9.773818 6.919523 42 H 7.639159 10.054635 9.629208 13.927025 10.618567 43 H 6.511066 8.775829 8.659598 13.610898 9.864586 44 H 3.387166 5.160339 5.010086 9.858272 6.122567 45 H 2.569930 3.956506 3.547397 8.105378 4.479169 46 H 2.769310 4.791207 4.198044 8.597429 5.102113 47 H 2.685092 4.464673 4.392280 9.448369 5.588355 48 H 3.436944 5.698704 5.407166 10.257769 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025226 7.924646 6.718110 27 C 8.701725 9.608518 9.365063 8.151020 7.068817 28 C 10.081825 10.989905 10.723910 9.488894 8.429773 29 C 10.838667 11.845701 11.705924 10.526272 9.386618 30 C 10.316417 11.422377 11.444666 10.359959 9.132595 31 C 8.962955 10.091710 10.173518 9.140097 7.882069 32 H 7.934928 8.373571 8.096576 7.338481 6.842635 33 H 9.088294 10.046640 10.107707 9.217917 8.169330 34 H 5.104244 5.995070 5.838664 4.726269 3.538419 35 H 6.797005 8.065397 8.393762 7.543024 6.170855 36 H 2.929266 4.246326 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262978 9.055524 8.680463 7.413506 6.432204 42 H 11.915366 12.911653 12.743477 11.543388 10.425197 43 H 11.040865 12.198906 12.304748 11.266701 10.006843 44 H 7.076355 8.228539 8.539505 7.771670 6.543243 45 H 5.409796 6.502846 6.797631 6.086057 4.904891 46 H 6.455225 7.445001 7.325370 6.172396 4.940686 47 H 6.782788 7.941774 8.097630 7.136114 5.821989 48 H 7.837329 8.942444 8.944966 7.838076 6.554916 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611886 6.428134 7.187741 7.198974 33 H 3.166891 3.691600 4.096272 4.084714 3.606296 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037547 4.989294 5.046452 4.094399 36 H 7.308997 8.318704 9.600881 10.029840 9.215969 37 H 8.331260 9.142035 10.507925 11.150868 10.504454 38 H 10.045623 10.629550 12.012695 12.838466 12.368656 39 H 8.148543 8.190938 9.476239 10.606169 10.581251 40 H 5.904592 6.138639 7.477515 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319626 3.649010 4.727626 5.433283 5.217082 47 H 4.007773 4.724212 5.633692 5.956780 5.404699 48 H 2.671908 3.194785 3.927236 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026269 4.983557 0.000000 35 H 2.828096 7.126635 4.779188 3.483164 0.000000 36 H 7.861202 8.798004 8.573835 5.229436 5.211595 37 H 9.129053 8.396033 9.261336 5.631996 6.806414 38 H 11.022549 9.126309 10.880920 7.017261 8.931433 39 H 9.437232 7.384915 9.494986 5.012486 8.081793 40 H 7.130513 6.481909 7.592212 2.756284 5.633057 41 H 3.363428 5.278300 4.255428 3.182954 4.521414 42 H 3.383810 7.965856 4.849052 6.933384 6.052603 43 H 2.132516 7.984650 4.102605 6.554029 4.562911 44 H 2.800508 5.158916 2.676932 3.644979 2.560710 45 H 4.099161 4.603029 3.783536 2.559556 3.028956 46 H 4.242054 7.415977 6.260367 2.653087 3.060131 47 H 4.428566 8.596702 6.840280 3.880974 2.513987 48 H 3.069157 7.887762 5.750833 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814556 10.098921 7.350803 5.456065 42 H 11.091101 12.233118 13.909611 11.582261 9.502341 43 H 9.723649 11.145103 13.113321 11.540808 9.239049 44 H 6.055992 7.086908 9.032294 8.286604 6.107788 45 H 4.864965 5.513100 7.318611 6.655918 4.598905 46 H 5.798734 6.885352 8.468932 6.399698 4.061977 47 H 5.351615 6.963102 8.869837 7.555831 5.164779 48 H 6.691859 8.110827 9.929631 8.105723 5.719962 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490862 6.386950 6.050409 4.763257 4.411894 47 H 4.893541 6.869834 5.982837 4.908567 4.829299 48 H 3.558075 5.131261 4.544437 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451994134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000004 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1110 585. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000271 0.000000716 0.000000260 2 9 0.000000319 0.000001103 0.000000662 3 9 -0.000000461 0.000000414 -0.000000055 4 8 -0.000000152 -0.000000100 0.000000012 5 7 0.000000562 -0.000000175 0.000000336 6 7 0.000000851 -0.000000444 0.000000397 7 7 0.000001025 -0.000000662 0.000000462 8 7 -0.000000069 -0.000000065 -0.000000278 9 7 -0.000000359 -0.000002234 -0.000001066 10 6 0.000000990 -0.000000806 0.000000319 11 6 0.000001148 -0.000000065 0.000000272 12 6 0.000000390 0.000000111 0.000000506 13 6 0.000000172 0.000000451 0.000000213 14 6 -0.000000218 0.000000624 0.000000334 15 6 -0.000000635 0.000000835 -0.000000057 16 6 -0.000000663 0.000000701 -0.000000127 17 6 -0.000000145 0.000000366 0.000000039 18 6 -0.000000355 -0.000000093 0.000000205 19 6 -0.000000761 -0.000001575 -0.000001305 20 6 -0.000000214 -0.000000495 -0.000000330 21 6 -0.000000069 -0.000000674 -0.000000205 22 6 0.000000073 -0.000001141 -0.000000602 23 6 -0.000000290 -0.000001413 -0.000000653 24 6 -0.000000566 -0.000001245 -0.000000630 25 6 -0.000000242 -0.000000895 -0.000000591 26 6 -0.000000052 0.000000562 0.000000223 27 6 -0.000000180 0.000000344 0.000000043 28 6 -0.000000079 0.000000531 0.000000042 29 6 -0.000000139 0.000001003 0.000000348 30 6 0.000000145 0.000001132 0.000000560 31 6 0.000000165 0.000000989 0.000000456 32 1 0.000001014 -0.000001146 0.000000162 33 1 0.000000982 0.000000137 0.000000589 34 1 -0.000000080 -0.000000094 -0.000000271 35 1 -0.000000041 0.000000937 0.000000374 36 1 0.000000031 0.000000283 0.000000080 37 1 0.000000105 -0.000000428 -0.000000149 38 1 -0.000000020 -0.000001176 -0.000000553 39 1 -0.000000706 -0.000001430 -0.000000991 40 1 -0.000000584 -0.000000672 -0.000000638 41 1 -0.000000304 0.000000078 -0.000000144 42 1 -0.000000080 0.000001102 0.000000406 43 1 0.000000262 0.000001437 0.000000758 44 1 0.000000702 0.000000465 0.000000591 45 1 0.000000530 0.000000046 0.000000349 46 1 -0.000000813 0.000000562 -0.000000279 47 1 -0.000000779 0.000001079 -0.000000064 48 1 -0.000000678 0.000001020 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000568 RMS 0.000000123 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 90 94 DE= 3.32D-11 DEPred=-2.49D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00295 0.00414 0.00450 0.00736 Eigenvalues --- 0.00879 0.01077 0.01373 0.01597 0.01664 Eigenvalues --- 0.01843 0.01969 0.02121 0.02125 0.02142 Eigenvalues --- 0.02178 0.02190 0.02218 0.02229 0.02234 Eigenvalues --- 0.02239 0.02248 0.02265 0.02277 0.02295 Eigenvalues --- 0.02299 0.02316 0.02336 0.02368 0.02495 Eigenvalues --- 0.02529 0.02781 0.02943 0.03404 0.04425 Eigenvalues --- 0.04788 0.05069 0.05217 0.05457 0.05538 Eigenvalues --- 0.05616 0.06014 0.06747 0.07108 0.07212 Eigenvalues --- 0.07475 0.08552 0.08816 0.09592 0.12781 Eigenvalues --- 0.15019 0.15827 0.15870 0.15974 0.15987 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16016 Eigenvalues --- 0.16048 0.16173 0.16274 0.17415 0.17541 Eigenvalues --- 0.18773 0.19431 0.21517 0.22023 0.22332 Eigenvalues --- 0.22911 0.23134 0.23362 0.23603 0.23784 Eigenvalues --- 0.24146 0.24526 0.24851 0.25001 0.25017 Eigenvalues --- 0.25403 0.25634 0.25809 0.26875 0.28066 Eigenvalues --- 0.29032 0.29418 0.29632 0.30293 0.31214 Eigenvalues --- 0.33134 0.33590 0.34058 0.34542 0.34660 Eigenvalues --- 0.34720 0.34983 0.35099 0.35455 0.35492 Eigenvalues --- 0.35556 0.35578 0.35614 0.35641 0.35741 Eigenvalues --- 0.35974 0.36071 0.36231 0.36319 0.37829 Eigenvalues --- 0.39922 0.40872 0.41413 0.42819 0.42875 Eigenvalues --- 0.43491 0.45451 0.46077 0.46117 0.47021 Eigenvalues --- 0.47248 0.47373 0.47658 0.48076 0.48296 Eigenvalues --- 0.48642 0.49326 0.51370 0.51866 0.52619 Eigenvalues --- 0.52834 0.53931 0.55882 0.57047 0.60169 Eigenvalues --- 0.66947 0.67341 1.31405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.17237368D-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= 1.69638550D-03 Quartic linear search produced a step of -0.72170. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 0.00000 1.92689 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 -0.00000 0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 -0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 -0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 -0.00000 0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 0.00000 -0.00000 0.00000 -0.00000 2.08955 A61 2.09421 0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 -0.00000 -0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 -0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 0.00000 2.06131 A76 2.09977 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.265258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926458 6.673989 2 9 0 -1.988329 10.819610 2.821626 3 9 0 2.368696 9.374730 -0.053920 4 8 0 1.084358 8.418122 4.470998 5 7 0 1.125690 11.198089 5.088921 6 7 0 2.144332 10.918955 5.933759 7 7 0 2.700506 12.625106 4.565937 8 7 0 -0.492536 7.381477 6.490037 9 7 0 3.769646 4.254582 11.989582 10 6 0 3.060426 11.797956 5.581549 11 6 0 1.478419 12.214592 4.284369 12 6 0 -0.101731 10.427988 5.116293 13 6 0 -0.055009 9.191338 4.180185 14 6 0 -1.351360 8.339595 4.374187 15 6 0 -1.369562 7.118392 3.444118 16 6 0 -1.478637 7.879730 5.803598 17 6 0 -2.193955 7.228459 8.034309 18 6 0 -0.874664 7.012505 7.765519 19 6 0 2.985518 4.722275 11.278220 20 6 0 0.120907 6.429462 8.682174 21 6 0 -0.114464 6.371085 10.060131 22 6 0 0.818283 5.809775 10.914034 23 6 0 2.013888 5.301517 10.396973 24 6 0 2.264304 5.361374 9.023445 25 6 0 1.322286 5.921863 8.177758 26 6 0 0.070369 9.649150 2.730453 27 6 0 1.179538 9.294254 1.966893 28 6 0 1.284297 9.733452 0.659016 29 6 0 0.321848 10.524090 0.058195 30 6 0 -0.789953 10.885364 0.808464 31 6 0 -0.892055 10.445695 2.114857 32 1 0 4.019535 11.849467 6.077708 33 1 0 0.822144 12.620280 3.528112 34 1 0 0.911354 7.972169 5.323313 35 1 0 -2.207662 8.975382 4.141056 36 1 0 -2.744230 7.002615 8.934908 37 1 0 -1.027501 6.781868 10.475326 38 1 0 0.628984 5.770644 11.980290 39 1 0 3.191468 4.967060 8.624156 40 1 0 1.510921 5.962853 7.112280 41 1 0 1.954260 8.676514 2.399713 42 1 0 0.442374 10.846408 -0.968794 43 1 0 -1.578166 11.502471 0.394363 44 1 0 -0.929909 11.080882 4.842114 45 1 0 -0.239454 10.104765 6.147348 46 1 0 -0.487761 6.499155 3.616989 47 1 0 -2.260835 6.514980 3.627512 48 1 0 -1.377742 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870528 5.596295 2.848114 0.000000 6 N 5.978568 5.174372 6.187671 3.085025 1.352516 7 N 7.666083 5.318610 5.658456 4.507734 2.188592 8 N 2.551342 5.245512 7.415058 2.763647 4.375878 9 N 9.341927 12.661173 13.161479 9.004162 10.140115 10 C 7.255816 5.836459 6.173251 4.069575 2.084640 11 C 6.630219 4.012971 5.261004 3.821427 1.343503 12 C 4.118024 2.996351 5.826102 2.421317 1.449264 13 C 4.045244 2.869612 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697667 3.803865 5.594810 2.960660 5.057231 16 C 1.734486 4.218393 7.165717 2.938474 4.278410 17 C 1.718345 6.333302 9.531197 4.985962 5.954269 18 C 2.539999 6.338484 8.788806 4.082571 5.355810 19 C 8.187284 11.551218 12.265529 7.975710 9.148910 20 C 3.984752 7.620256 9.489283 4.755734 6.054821 21 C 4.699586 8.700385 10.838911 6.071732 7.039238 22 C 6.072198 9.922832 11.636525 6.956075 7.941056 23 C 6.758094 10.190828 11.222215 6.759765 7.983349 24 C 6.291534 9.291920 9.925546 5.608988 7.130509 25 C 4.977336 7.977233 8.987646 4.475263 6.117036 26 C 5.273793 2.369921 3.620821 2.360742 3.012521 27 C 6.427625 3.618378 2.346115 2.654659 3.657123 28 C 7.590387 4.070221 1.346432 4.037484 4.668445 29 C 7.836243 3.613972 2.350146 4.948673 5.138934 30 C 6.924443 2.343768 3.605938 4.797342 4.699979 31 C 5.611080 1.356890 4.059933 3.683567 3.671845 32 H 8.044488 6.910651 6.815164 4.792798 3.126712 33 H 6.809632 3.411787 5.075073 4.314617 2.133282 34 H 4.117647 4.772266 5.745055 0.977366 3.241518 35 H 2.847755 2.278197 6.220961 3.355115 4.117051 36 H 2.453566 7.246589 10.609805 6.048821 6.882579 37 H 4.423287 8.706646 11.363191 6.571851 7.290583 38 H 6.768761 10.780701 12.682202 7.975335 8.786060 39 H 7.115191 9.734063 9.767984 5.796417 7.455940 40 H 4.919352 7.364954 7.983176 3.631345 5.625840 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991666 6.106268 43 H 7.360818 2.554630 4.506214 5.763784 5.426081 44 H 4.183495 2.295842 6.145152 3.359359 2.073678 45 H 3.538796 3.824917 6.766914 2.721653 2.044320 46 H 4.193413 4.642266 5.468441 2.623609 5.181678 47 H 3.433350 4.387886 6.569906 3.940017 5.961189 48 H 4.592861 3.471638 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447052 6.433765 0.000000 9 N 9.150329 11.239184 7.628150 0.000000 10 C 1.317543 1.358377 5.740573 9.923124 0.000000 11 C 2.200591 1.319582 5.666449 11.312904 2.087823 12 C 2.440102 3.603158 3.364689 10.017016 3.477428 13 C 3.301028 4.419551 2.966892 9.999312 4.297000 14 C 4.615759 5.900847 2.476367 10.045212 5.734269 15 C 5.743696 6.938864 3.180568 10.374865 6.789088 16 C 4.730723 6.443263 1.300711 8.885526 6.000407 17 C 6.070652 8.069024 2.302828 7.749366 7.382740 18 C 5.265932 7.383797 1.381671 6.857002 6.569261 19 C 8.226160 10.372595 6.488059 1.157424 9.084214 20 C 5.639467 7.872975 2.467409 5.383526 6.861149 21 C 6.543105 8.787662 3.729531 4.825835 7.719362 22 C 7.257084 9.502097 4.874448 3.505135 8.325918 23 C 7.175856 9.386553 5.086506 2.591364 8.153972 24 C 6.359816 8.533549 4.254308 3.505570 7.342346 25 C 5.539154 7.738101 2.876188 4.826946 6.655066 26 C 4.021803 4.375264 4.426475 11.336556 4.656882 27 C 4.393918 4.490318 5.187811 11.513525 4.782468 28 C 5.474303 5.062741 6.533738 12.828746 5.625668 29 C 6.164383 5.512896 7.204709 13.912299 6.295235 30 C 5.905913 5.415590 6.681763 13.775872 6.200047 31 C 4.901799 4.864578 5.356421 12.552750 5.428505 32 H 2.098323 2.151024 6.363312 9.627824 1.081073 33 H 3.229524 2.146008 6.160068 12.258432 3.146860 34 H 3.252143 5.042272 1.918612 8.150425 4.395662 35 H 5.092260 6.131160 3.316609 10.936797 6.147738 36 H 6.945694 8.963563 3.345303 7.701513 8.242229 37 H 6.913888 9.108367 4.065494 5.629633 8.113035 38 H 8.084673 10.307642 5.830563 3.487448 9.120542 39 H 6.615118 8.680775 4.894462 3.488268 7.479022 40 H 5.133524 7.230808 2.532493 5.639868 6.228364 41 H 4.189767 4.565171 4.939098 10.715163 4.592503 42 H 7.109652 6.236679 8.277316 14.914504 7.118049 43 H 6.699432 6.080244 7.437635 14.682646 6.964965 44 H 3.266323 3.954847 4.073395 10.943971 4.121132 45 H 2.528036 4.182864 2.756408 9.188538 3.751830 46 H 5.641806 6.970856 3.005482 9.657326 6.672812 47 H 6.642234 7.926486 3.474442 10.554635 7.748800 48 H 6.090227 6.952528 4.187047 11.338845 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799096 2.544343 1.563211 0.000000 15 C 5.898159 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976891 2.526361 1.506948 2.481668 17 C 7.239469 4.809283 4.825169 3.916770 4.664932 18 C 6.687086 4.391053 4.274783 3.672811 4.350935 19 C 10.359543 8.947380 8.921852 8.919596 9.277998 20 C 7.392649 5.362209 5.284582 4.937098 5.489385 21 C 8.369186 6.395323 6.521589 6.142874 6.775349 22 C 9.241749 7.469145 7.585667 7.340092 7.892958 23 C 9.243444 7.657815 7.619678 7.538486 7.942981 24 C 8.369173 6.821622 6.595832 6.599881 6.886289 25 C 7.401439 5.630769 5.344811 5.240321 5.575398 26 C 3.313421 2.515639 1.525462 2.537343 2.997909 27 C 3.740108 3.584093 2.536407 3.621033 3.662578 28 C 4.397377 4.719192 3.806082 4.763614 4.651699 29 C 4.696382 5.076713 4.348454 5.118538 5.091574 30 C 4.358243 4.386370 3.844265 4.417069 4.633865 31 C 3.668096 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221892 6.638351 7.639452 33 H 1.080373 2.860421 3.598922 4.874856 5.922956 34 H 4.404444 2.664629 1.930538 2.481073 3.076181 35 H 4.909197 2.737900 2.163811 1.091708 2.153264 36 H 8.162291 5.770425 5.884710 4.952553 5.661439 37 H 8.609418 6.547555 6.810293 6.305181 7.047562 38 H 10.073391 8.327020 8.544626 8.268862 8.869997 39 H 8.619455 7.278186 6.937796 7.076264 7.229385 40 H 6.861660 5.149955 4.633836 4.619384 4.804983 41 H 4.036874 3.830739 2.733548 3.865124 3.816585 42 H 5.526395 6.123676 5.431264 6.168390 6.054338 43 H 4.998197 5.062706 4.689753 5.088636 5.344593 44 H 2.719637 1.089644 2.184943 2.812691 4.224810 45 H 3.297446 1.089273 2.176718 2.737930 4.183661 46 H 6.080912 4.222874 2.784298 2.169418 1.091289 47 H 6.848289 4.710608 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287687 6.766973 27 C 4.877199 7.243031 6.561264 10.529263 7.377176 28 C 6.126729 8.530427 7.909933 11.864803 8.754478 29 C 6.576020 8.989374 8.553696 12.909112 9.548789 30 C 5.870220 8.219308 7.962840 12.722172 9.092857 31 C 4.531563 6.861885 6.611889 11.478690 7.764398 32 H 6.787035 7.986830 7.085061 8.883209 7.166519 33 H 5.739708 7.646855 7.230623 11.274877 8.085933 34 H 2.439523 4.188741 3.174143 7.094003 3.779774 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289961 9.773812 6.919519 42 H 7.639159 10.054633 9.629206 13.927022 10.618565 43 H 6.511066 8.775827 8.659598 13.610900 9.864587 44 H 3.387172 5.160338 5.010094 9.858292 6.122580 45 H 2.569926 3.956492 3.547399 8.105399 4.479180 46 H 2.769310 4.791211 4.198038 8.597408 5.102101 47 H 2.685093 4.464682 4.392277 9.448351 5.588346 48 H 3.436944 5.698709 5.407162 10.257753 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070346 9.025226 7.924652 6.718117 27 C 8.701716 9.608509 9.365060 8.151024 7.068822 28 C 10.081815 10.989896 10.723906 9.488896 8.429777 29 C 10.838659 11.845694 11.705922 10.526275 9.386622 30 C 10.316412 11.422372 11.444666 10.359965 9.132601 31 C 8.962950 10.091706 10.173520 9.140104 7.882076 32 H 7.934879 8.373526 8.096562 7.338498 6.842650 33 H 9.088286 10.046633 10.107710 9.217929 8.169342 34 H 5.104235 5.995062 5.838663 4.726277 3.538428 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055512 8.680457 7.413508 6.432208 42 H 11.915358 12.911645 12.743474 11.543390 10.425200 43 H 11.040861 12.198903 12.304750 11.266707 10.006850 44 H 7.076358 8.228546 8.539523 7.771698 6.543270 45 H 5.409793 6.502849 6.797651 6.086090 4.904923 46 H 6.455217 7.444989 7.325351 6.172371 4.940663 47 H 6.782787 7.941769 8.097614 7.136090 5.821965 48 H 7.837324 8.942436 8.944951 7.838057 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625071 5.611907 6.428162 7.187771 7.199001 33 H 3.166866 3.691556 4.096227 4.084682 3.606283 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308993 8.318702 9.600880 10.029838 9.215966 37 H 8.331248 9.142021 10.507911 11.150856 10.504444 38 H 10.045613 10.629537 12.012682 12.838455 12.368648 39 H 8.148555 8.190947 9.476246 10.606177 10.581261 40 H 5.904606 6.138652 7.477525 8.484037 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921035 4.976223 4.040811 45 H 3.461033 4.488505 5.708019 6.129329 5.423658 46 H 3.319627 3.649011 4.727629 5.433285 5.217084 47 H 4.007773 4.724212 5.633692 5.956781 5.404700 48 H 2.671908 3.194784 3.927236 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465174 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434502 5.026265 4.983537 0.000000 35 H 2.828096 7.126638 4.779195 3.483164 0.000000 36 H 7.861199 8.797959 8.573834 5.229431 5.211596 37 H 9.129043 8.395962 9.261319 5.631981 6.806413 38 H 11.022542 9.126248 10.880907 7.017249 8.931433 39 H 9.437244 7.384959 9.495006 5.012500 8.081796 40 H 7.130526 6.481952 7.592233 2.756307 5.633059 41 H 3.363428 5.278318 4.255380 3.182954 4.521414 42 H 3.383810 7.965889 4.849021 6.933384 6.052602 43 H 2.132516 7.984677 4.102605 6.554029 4.562910 44 H 2.800505 5.158916 2.676945 3.644983 2.560716 45 H 4.099159 4.603023 3.783544 2.559563 3.028953 46 H 4.242055 7.415976 6.260345 2.653080 3.060131 47 H 4.428567 8.596700 6.840272 3.880969 2.513987 48 H 3.069158 7.887769 5.750817 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098906 7.350811 5.456078 42 H 11.091100 12.233107 13.909600 11.582268 9.502350 43 H 9.723647 11.145095 13.113316 11.540818 9.239060 44 H 6.055988 7.086898 9.032294 8.286640 6.107825 45 H 4.864949 5.513081 7.318607 6.655961 4.598950 46 H 5.798740 6.885349 8.468923 6.399668 4.061946 47 H 5.351627 6.963110 8.869836 7.555800 5.164745 48 H 6.691866 8.110827 9.929625 8.105700 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975348 4.514472 0.000000 45 H 4.571329 7.187099 6.069807 1.770076 0.000000 46 H 3.490862 6.386953 6.050411 4.763261 4.411893 47 H 4.893541 6.869835 5.982838 4.908572 4.829297 48 H 3.558073 5.131263 4.544439 4.417571 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455103691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000001 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2309 216. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1363 251. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000065 0.000000730 0.000000287 2 9 0.000000343 0.000001142 0.000000678 3 9 -0.000000425 0.000000384 -0.000000079 4 8 -0.000000148 -0.000000047 -0.000000087 5 7 0.000000794 -0.000000094 0.000000292 6 7 0.000000786 -0.000000707 0.000000143 7 7 0.000000936 -0.000000491 0.000000473 8 7 -0.000000233 0.000000064 -0.000000125 9 7 -0.000000483 -0.000002142 -0.000001173 10 6 0.000001023 -0.000000830 0.000000296 11 6 0.000000938 -0.000000094 0.000000504 12 6 0.000000516 0.000000211 0.000000467 13 6 0.000000017 0.000000301 0.000000189 14 6 -0.000000192 0.000000742 0.000000185 15 6 -0.000000643 0.000000829 -0.000000054 16 6 -0.000000115 0.000000468 0.000000122 17 6 -0.000000085 0.000000287 0.000000081 18 6 -0.000000159 -0.000000040 -0.000000149 19 6 -0.000000355 -0.000001835 -0.000000931 20 6 -0.000000229 -0.000000511 -0.000000321 21 6 -0.000000112 -0.000000687 -0.000000331 22 6 -0.000000204 -0.000001087 -0.000000518 23 6 -0.000000337 -0.000001367 -0.000000785 24 6 -0.000000484 -0.000001183 -0.000000829 25 6 -0.000000425 -0.000000749 -0.000000600 26 6 0.000000010 0.000000571 0.000000242 27 6 -0.000000169 0.000000358 0.000000009 28 6 -0.000000191 0.000000571 0.000000079 29 6 -0.000000077 0.000000957 0.000000368 30 6 0.000000145 0.000001149 0.000000544 31 6 0.000000142 0.000000985 0.000000454 32 1 0.000001063 -0.000001188 0.000000152 33 1 0.000000984 0.000000179 0.000000695 34 1 -0.000000138 -0.000000162 -0.000000174 35 1 -0.000000020 0.000000955 0.000000384 36 1 -0.000000024 0.000000279 0.000000096 37 1 0.000000094 -0.000000506 -0.000000155 38 1 -0.000000031 -0.000001253 -0.000000510 39 1 -0.000000649 -0.000001378 -0.000000966 40 1 -0.000000551 -0.000000622 -0.000000588 41 1 -0.000000312 0.000000057 -0.000000159 42 1 -0.000000084 0.000001101 0.000000403 43 1 0.000000273 0.000001451 0.000000762 44 1 0.000000673 0.000000455 0.000000572 45 1 0.000000504 0.000000064 0.000000377 46 1 -0.000000812 0.000000570 -0.000000267 47 1 -0.000000796 0.000001077 -0.000000052 48 1 -0.000000691 0.000001039 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 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 0.000000107 RMS 0.000000030 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= -5.73D-11 DEPred=-5.27D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00230 0.00294 0.00312 0.00456 0.00610 Eigenvalues --- 0.00850 0.01023 0.01290 0.01563 0.01656 Eigenvalues --- 0.01841 0.01967 0.02091 0.02126 0.02130 Eigenvalues --- 0.02177 0.02190 0.02219 0.02229 0.02234 Eigenvalues --- 0.02238 0.02239 0.02264 0.02268 0.02287 Eigenvalues --- 0.02297 0.02303 0.02322 0.02358 0.02483 Eigenvalues --- 0.02525 0.02706 0.02891 0.03360 0.04389 Eigenvalues --- 0.04808 0.04982 0.05183 0.05446 0.05548 Eigenvalues --- 0.05616 0.06009 0.06761 0.07171 0.07312 Eigenvalues --- 0.07762 0.08491 0.08565 0.09603 0.12786 Eigenvalues --- 0.15111 0.15608 0.15845 0.15976 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16024 0.16117 0.16263 0.17365 0.17596 Eigenvalues --- 0.18803 0.19457 0.21518 0.22022 0.22081 Eigenvalues --- 0.22721 0.23053 0.23137 0.23427 0.23698 Eigenvalues --- 0.24145 0.24568 0.24909 0.24985 0.25003 Eigenvalues --- 0.25313 0.25757 0.25809 0.26530 0.27406 Eigenvalues --- 0.28416 0.29446 0.29604 0.30392 0.31255 Eigenvalues --- 0.33013 0.33379 0.34078 0.34536 0.34679 Eigenvalues --- 0.34711 0.34920 0.34996 0.35357 0.35489 Eigenvalues --- 0.35534 0.35573 0.35599 0.35617 0.35719 Eigenvalues --- 0.35957 0.36032 0.36118 0.36342 0.37885 Eigenvalues --- 0.39452 0.40604 0.41084 0.42761 0.42845 Eigenvalues --- 0.43487 0.45307 0.46017 0.46113 0.47048 Eigenvalues --- 0.47117 0.47363 0.47483 0.47963 0.48309 Eigenvalues --- 0.48619 0.49460 0.50420 0.51730 0.52271 Eigenvalues --- 0.52793 0.53851 0.55231 0.56184 0.60049 Eigenvalues --- 0.66159 0.67332 1.31170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.21436010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78581 0.21419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 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2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.773241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926462 6.673990 2 9 0 -1.988327 10.819610 2.821626 3 9 0 2.368698 9.374726 -0.053919 4 8 0 1.084359 8.418120 4.471000 5 7 0 1.125691 11.198091 5.088918 6 7 0 2.144338 10.918956 5.933749 7 7 0 2.700498 12.625118 4.565934 8 7 0 -0.492537 7.381477 6.490038 9 7 0 3.769644 4.254576 11.989581 10 6 0 3.060426 11.797963 5.581539 11 6 0 1.478412 12.214601 4.284370 12 6 0 -0.101729 10.427988 5.116294 13 6 0 -0.055008 9.191337 4.180186 14 6 0 -1.351360 8.339595 4.374188 15 6 0 -1.369562 7.118392 3.444120 16 6 0 -1.478637 7.879730 5.803599 17 6 0 -2.193955 7.228463 8.034311 18 6 0 -0.874665 7.012506 7.765520 19 6 0 2.985516 4.722270 11.278219 20 6 0 0.120907 6.429461 8.682175 21 6 0 -0.114465 6.371082 10.060131 22 6 0 0.818282 5.809770 10.914034 23 6 0 2.013887 5.301514 10.396973 24 6 0 2.264303 5.361373 9.023445 25 6 0 1.322286 5.921863 8.177758 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179539 9.294251 1.966894 28 6 0 1.284299 9.733449 0.659017 29 6 0 0.321850 10.524087 0.058195 30 6 0 -0.789951 10.885362 0.808464 31 6 0 -0.892053 10.445694 2.114857 32 1 0 4.019538 11.849475 6.077693 33 1 0 0.822130 12.620290 3.528118 34 1 0 0.911355 7.972167 5.323314 35 1 0 -2.207661 8.975382 4.141057 36 1 0 -2.744230 7.002619 8.934910 37 1 0 -1.027502 6.781863 10.475327 38 1 0 0.628982 5.770637 11.980290 39 1 0 3.191467 4.967060 8.624155 40 1 0 1.510921 5.962855 7.112280 41 1 0 1.954261 8.676512 2.399715 42 1 0 0.442377 10.846405 -0.968793 43 1 0 -1.578163 11.502469 0.394363 44 1 0 -0.929908 11.080880 4.842115 45 1 0 -0.239450 10.104766 6.147349 46 1 0 -0.487761 6.499155 3.616990 47 1 0 -2.260835 6.514981 3.627514 48 1 0 -1.377743 7.428457 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647499 4.234263 4.799948 0.000000 5 N 5.482508 3.870525 5.596293 2.848117 0.000000 6 N 5.978573 5.174369 6.187661 3.085024 1.352516 7 N 7.666083 5.318604 5.658461 4.507743 2.188592 8 N 2.551342 5.245512 7.415057 2.763648 4.375882 9 N 9.341927 12.661173 13.161477 9.004162 10.140121 10 C 7.255820 5.836454 6.173245 4.069579 2.084640 11 C 6.630216 4.012966 5.261012 3.821436 1.343503 12 C 4.118023 2.996351 5.826102 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697668 3.803864 5.594810 2.960659 5.057232 16 C 1.734486 4.218393 7.165717 2.938474 4.278412 17 C 1.718345 6.333302 9.531197 4.985962 5.954271 18 C 2.539999 6.338484 8.788805 4.082571 5.355814 19 C 8.187284 11.551218 12.265527 7.975710 9.148916 20 C 3.984752 7.620256 9.489282 4.755733 6.054826 21 C 4.699586 8.700386 10.838911 6.071733 7.039245 22 C 6.072199 9.922833 11.636524 6.956075 7.941063 23 C 6.758094 10.190828 11.222214 6.759764 7.983355 24 C 6.291535 9.291919 9.925544 5.608986 7.130513 25 C 4.977336 7.977232 8.987644 4.475262 6.117039 26 C 5.273793 2.369921 3.620821 2.360742 3.012520 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836243 3.613972 2.350146 4.948672 5.138931 30 C 6.924443 2.343768 3.605938 4.797342 4.699975 31 C 5.611080 1.356890 4.059933 3.683567 3.671842 32 H 8.044494 6.910647 6.815154 4.792801 3.126712 33 H 6.809626 3.411781 5.075090 4.314628 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241522 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246589 10.609805 6.048821 6.882581 37 H 4.423287 8.706648 11.363192 6.571852 7.290591 38 H 6.768761 10.780703 12.682202 7.975336 8.786068 39 H 7.115191 9.734062 9.767980 5.796415 7.455943 40 H 4.919351 7.364952 7.983173 3.631342 5.625841 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867837 4.502923 2.591051 5.991665 6.106265 43 H 7.360818 2.554630 4.506214 5.763783 5.426077 44 H 4.183492 2.295842 6.145154 3.359359 2.073677 45 H 3.538797 3.824919 6.766913 2.721653 2.044321 46 H 4.193414 4.642266 5.468440 2.623609 5.181679 47 H 3.433352 4.387887 6.569906 3.940017 5.961189 48 H 4.592861 3.471638 4.882132 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433772 0.000000 9 N 9.150339 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740581 9.923139 0.000000 11 C 2.200591 1.319582 5.666454 11.312914 2.087823 12 C 2.440102 3.603158 3.364689 10.017017 3.477428 13 C 3.301026 4.419555 2.966892 9.999312 4.297001 14 C 4.615760 5.900849 2.476366 10.045212 5.734270 15 C 5.743696 6.938868 3.180567 10.374864 6.789090 16 C 4.730727 6.443266 1.300711 8.885526 6.000412 17 C 6.070659 8.069027 2.302828 7.749366 7.382746 18 C 5.265940 7.383803 1.381671 6.857002 6.569270 19 C 8.226170 10.372609 6.488059 1.157424 9.084228 20 C 5.639476 7.872985 2.467409 5.383526 6.861160 21 C 6.543118 8.787673 3.729531 4.825835 7.719376 22 C 7.257097 9.502109 4.874449 3.505135 8.325933 23 C 7.175866 9.386566 5.086506 2.591364 8.153986 24 C 6.359823 8.533560 4.254308 3.505570 7.342357 25 C 5.539160 7.738111 2.876187 4.826946 6.655076 26 C 4.021797 4.375265 4.426474 11.336555 4.656879 27 C 4.393909 4.490322 5.187811 11.513524 4.782464 28 C 5.474294 5.062743 6.533738 12.828744 5.625662 29 C 6.164374 5.512894 7.204709 13.912298 6.295227 30 C 5.905906 5.415585 6.681763 13.775871 6.200040 31 C 4.901793 4.864575 5.356421 12.552750 5.428499 32 H 2.098323 2.151024 6.363321 9.627843 1.081073 33 H 3.229524 2.146008 6.160071 12.258440 3.146860 34 H 3.252145 5.042282 1.918612 8.150424 4.395668 35 H 5.092261 6.131159 3.316609 10.936797 6.147738 36 H 6.945701 8.963565 3.345303 7.701514 8.242236 37 H 6.913903 9.108377 4.065495 5.629633 8.113050 38 H 8.084687 10.307655 5.830564 3.487448 9.120559 39 H 6.615122 8.680787 4.894461 3.488268 7.479032 40 H 5.133526 7.230817 2.532492 5.639868 6.228372 41 H 4.189759 4.565180 4.939097 10.715161 4.592501 42 H 7.109643 6.236677 8.277316 14.914503 7.118041 43 H 6.699425 6.080237 7.437635 14.682646 6.964957 44 H 3.266324 3.954845 4.073393 10.943971 4.121131 45 H 2.528039 4.182863 2.756409 9.188538 3.751832 46 H 5.641805 6.970862 3.005482 9.657325 6.672814 47 H 6.642234 7.926489 3.474441 10.554633 7.748802 48 H 6.090225 6.952531 4.187047 11.338844 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976891 2.526361 1.506948 2.481668 17 C 7.239469 4.809283 4.825169 3.916770 4.664933 18 C 6.687089 4.391053 4.274782 3.672811 4.350935 19 C 10.359552 8.947381 8.921851 8.919596 9.277997 20 C 7.392655 5.362209 5.284582 4.937097 5.489384 21 C 8.369193 6.395325 6.521590 6.142875 6.775349 22 C 9.241757 7.469146 7.585667 7.340092 7.892957 23 C 9.243453 7.657815 7.619678 7.538486 7.942980 24 C 8.369180 6.821621 6.595831 6.599880 6.886287 25 C 7.401445 5.630768 5.344809 5.240320 5.575398 26 C 3.313424 2.515639 1.525462 2.537343 2.997909 27 C 3.740115 3.584093 2.536407 3.621033 3.662578 28 C 4.397383 4.719192 3.806082 4.763614 4.651698 29 C 4.696384 5.076713 4.348454 5.118537 5.091573 30 C 4.358241 4.386370 3.844265 4.417069 4.633864 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221892 6.638353 7.639454 33 H 1.080373 2.860420 3.598927 4.874857 5.922960 34 H 4.404453 2.664630 1.930538 2.481073 3.076181 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162290 5.770424 5.884709 4.952553 5.661439 37 H 8.609424 6.547558 6.810295 6.305181 7.047562 38 H 10.073400 8.327022 8.544627 8.268863 8.869996 39 H 8.619463 7.278184 6.937794 7.076263 7.229383 40 H 6.861665 5.149952 4.633833 4.619383 4.804982 41 H 4.036884 3.830739 2.733548 3.865124 3.816584 42 H 5.526396 6.123676 5.431264 6.168390 6.054338 43 H 4.998193 5.062707 4.689753 5.088636 5.344592 44 H 2.719634 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080917 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287687 6.766973 27 C 4.877199 7.243031 6.561264 10.529262 7.377176 28 C 6.126729 8.530426 7.909933 11.864802 8.754478 29 C 6.576020 8.989374 8.553695 12.909111 9.548788 30 C 5.870220 8.219308 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611889 11.478690 7.764397 32 H 6.787041 7.986840 7.085072 8.883227 7.166533 33 H 5.739707 7.646852 7.230624 11.274884 8.085936 34 H 2.439524 4.188741 3.174143 7.094002 3.779774 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289960 9.773810 6.919518 42 H 7.639159 10.054633 9.629206 13.927021 10.618565 43 H 6.511065 8.775827 8.659598 13.610900 9.864587 44 H 3.387169 5.160334 5.010092 9.858291 6.122578 45 H 2.569928 3.956493 3.547400 8.105399 4.479181 46 H 2.769311 4.791212 4.198038 8.597407 5.102101 47 H 2.685092 4.464683 4.392276 9.448349 5.588345 48 H 3.436944 5.698709 5.407162 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025225 7.924651 6.718115 27 C 8.701716 9.608509 9.365058 8.151022 7.068820 28 C 10.081816 10.989896 10.723905 9.488894 8.429775 29 C 10.838660 11.845694 11.705921 10.526274 9.386620 30 C 10.316412 11.422373 11.444666 10.359963 9.132599 31 C 8.962951 10.091707 10.173520 9.140103 7.882075 32 H 7.934897 8.373546 8.096580 7.338513 6.842662 33 H 9.088289 10.046638 10.107716 9.217936 8.169347 34 H 5.104235 5.995062 5.838662 4.726275 3.538426 35 H 6.797006 8.065398 8.393763 7.543025 6.170856 36 H 2.929270 4.246329 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055512 8.680455 7.413506 6.432206 42 H 11.915359 12.911645 12.743473 11.543388 10.425198 43 H 11.040862 12.198904 12.304750 11.266706 10.006848 44 H 7.076358 8.228546 8.539523 7.771696 6.543268 45 H 5.409795 6.502851 6.797651 6.086089 4.904922 46 H 6.455217 7.444989 7.325350 6.172370 4.940662 47 H 6.782785 7.941767 8.097612 7.136088 5.821964 48 H 7.837324 8.942435 8.944951 7.838056 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625066 5.611901 6.428153 7.187761 7.198991 33 H 3.166874 3.691571 4.096241 4.084692 3.606286 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308993 8.318701 9.600879 10.029838 9.215966 37 H 8.331249 9.142022 10.507913 11.150858 10.504446 38 H 10.045614 10.629538 12.012683 12.838456 12.368649 39 H 8.148553 8.190944 9.476243 10.606174 10.581258 40 H 5.904604 6.138649 7.477522 8.484034 8.322451 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319626 3.649010 4.727627 5.433283 5.217083 47 H 4.007773 4.724212 5.633692 5.956781 5.404700 48 H 2.671908 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026272 4.983546 0.000000 35 H 2.828096 7.126638 4.779192 3.483164 0.000000 36 H 7.861199 8.797969 8.573829 5.229431 5.211596 37 H 9.129045 8.395980 9.261321 5.631982 6.806414 38 H 11.022543 9.126269 10.880912 7.017250 8.931434 39 H 9.437241 7.384972 9.495013 5.012497 8.081794 40 H 7.130523 6.481961 7.592238 2.756304 5.633058 41 H 3.363428 5.278313 4.255396 3.182953 4.521414 42 H 3.383810 7.965878 4.849030 6.933383 6.052602 43 H 2.132515 7.984667 4.102603 6.554029 4.562910 44 H 2.800506 5.158916 2.676940 3.644983 2.560714 45 H 4.099160 4.603026 3.783541 2.559563 3.028955 46 H 4.242054 7.415978 6.260352 2.653080 3.060131 47 H 4.428567 8.596703 6.840274 3.880969 2.513987 48 H 3.069158 7.887768 5.750822 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098906 7.350808 5.456075 42 H 11.091100 12.233108 13.909601 11.582265 9.502347 43 H 9.723647 11.145097 13.113317 11.540816 9.239057 44 H 6.055984 7.086900 9.032295 8.286638 6.107821 45 H 4.864949 5.513084 7.318609 6.655958 4.598947 46 H 5.798742 6.885349 8.468922 6.399667 4.061946 47 H 5.351627 6.963108 8.869834 7.555798 5.164744 48 H 6.691866 8.110827 9.929624 8.105699 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975350 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490861 6.386951 6.050410 4.763259 4.411894 47 H 4.893541 6.869835 5.982838 4.908570 4.829298 48 H 3.558074 5.131262 4.544438 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453212764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000003 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2942 2767. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 -0.000000070 0.000000737 0.000000302 2 9 0.000000376 0.000001136 0.000000686 3 9 -0.000000414 0.000000385 -0.000000083 4 8 -0.000000107 -0.000000049 -0.000000114 5 7 0.000000771 -0.000000061 0.000000181 6 7 0.000000716 -0.000000579 0.000000456 7 7 0.000000991 -0.000000657 0.000000253 8 7 -0.000000216 0.000000113 -0.000000106 9 7 -0.000000569 -0.000002080 -0.000001251 10 6 0.000000970 -0.000000808 0.000000257 11 6 0.000001006 -0.000000053 0.000000613 12 6 0.000000483 0.000000126 0.000000379 13 6 -0.000000017 0.000000296 0.000000193 14 6 -0.000000165 0.000000693 0.000000184 15 6 -0.000000652 0.000000860 -0.000000045 16 6 -0.000000052 0.000000434 0.000000144 17 6 -0.000000101 0.000000265 0.000000050 18 6 -0.000000166 -0.000000051 -0.000000156 19 6 -0.000000133 -0.000001977 -0.000000729 20 6 -0.000000214 -0.000000521 -0.000000297 21 6 -0.000000097 -0.000000669 -0.000000370 22 6 -0.000000277 -0.000001037 -0.000000506 23 6 -0.000000431 -0.000001307 -0.000000847 24 6 -0.000000487 -0.000001173 -0.000000935 25 6 -0.000000455 -0.000000763 -0.000000592 26 6 -0.000000016 0.000000570 0.000000249 27 6 -0.000000122 0.000000356 -0.000000015 28 6 -0.000000249 0.000000593 0.000000085 29 6 -0.000000052 0.000000952 0.000000374 30 6 0.000000176 0.000001136 0.000000533 31 6 0.000000101 0.000000987 0.000000459 32 1 0.000001052 -0.000001180 0.000000164 33 1 0.000001008 0.000000159 0.000000692 34 1 -0.000000211 -0.000000136 -0.000000158 35 1 -0.000000020 0.000000982 0.000000376 36 1 -0.000000028 0.000000276 0.000000096 37 1 0.000000101 -0.000000498 -0.000000147 38 1 -0.000000015 -0.000001243 -0.000000491 39 1 -0.000000637 -0.000001404 -0.000000960 40 1 -0.000000549 -0.000000642 -0.000000579 41 1 -0.000000321 0.000000070 -0.000000160 42 1 -0.000000089 0.000001104 0.000000409 43 1 0.000000267 0.000001448 0.000000759 44 1 0.000000658 0.000000487 0.000000590 45 1 0.000000551 0.000000044 0.000000362 46 1 -0.000000805 0.000000564 -0.000000258 47 1 -0.000000804 0.000001075 -0.000000048 48 1 -0.000000685 0.000001039 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 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 0.000000270 RMS 0.000000046 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= 6.73D-11 DEPred=-3.77D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00268 0.00305 0.00447 0.00586 Eigenvalues --- 0.00854 0.01016 0.01324 0.01566 0.01659 Eigenvalues --- 0.01840 0.01968 0.02087 0.02126 0.02128 Eigenvalues --- 0.02177 0.02189 0.02219 0.02229 0.02234 Eigenvalues --- 0.02238 0.02244 0.02264 0.02269 0.02287 Eigenvalues --- 0.02294 0.02301 0.02318 0.02357 0.02485 Eigenvalues --- 0.02522 0.02752 0.02887 0.03391 0.04393 Eigenvalues --- 0.04824 0.04973 0.05176 0.05431 0.05543 Eigenvalues --- 0.05613 0.06000 0.06747 0.07143 0.07280 Eigenvalues --- 0.07492 0.08557 0.08642 0.09586 0.12687 Eigenvalues --- 0.15066 0.15716 0.15841 0.15974 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16026 0.16124 0.16269 0.17389 0.17526 Eigenvalues --- 0.18722 0.19422 0.21434 0.22023 0.22193 Eigenvalues --- 0.22811 0.23066 0.23263 0.23480 0.23721 Eigenvalues --- 0.24146 0.24544 0.24871 0.24988 0.25003 Eigenvalues --- 0.25361 0.25650 0.25817 0.26817 0.27600 Eigenvalues --- 0.28485 0.29467 0.29607 0.30319 0.31291 Eigenvalues --- 0.33051 0.33211 0.34079 0.34544 0.34668 Eigenvalues --- 0.34715 0.34948 0.35013 0.35274 0.35490 Eigenvalues --- 0.35537 0.35573 0.35600 0.35618 0.35723 Eigenvalues --- 0.35932 0.36035 0.36114 0.36328 0.37711 Eigenvalues --- 0.39504 0.40634 0.41130 0.42791 0.42869 Eigenvalues --- 0.43467 0.45287 0.46099 0.46112 0.47057 Eigenvalues --- 0.47164 0.47394 0.47582 0.47957 0.48323 Eigenvalues --- 0.48630 0.49440 0.50551 0.51880 0.52252 Eigenvalues --- 0.52804 0.53854 0.55352 0.56107 0.60048 Eigenvalues --- 0.66287 0.67379 1.31086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.34238774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89472326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85733 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.908609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978204 7.926436 6.673981 2 9 0 -1.988337 10.819609 2.821623 3 9 0 2.368693 9.374740 -0.053919 4 8 0 1.084352 8.418127 4.470999 5 7 0 1.125688 11.198080 5.088933 6 7 0 2.144302 10.918955 5.933809 7 7 0 2.700543 12.625053 4.565949 8 7 0 -0.492538 7.381480 6.490034 9 7 0 3.769665 4.254614 11.989580 10 6 0 3.060420 11.797929 5.581598 11 6 0 1.478458 12.214552 4.284360 12 6 0 -0.101741 10.427992 5.116290 13 6 0 -0.055017 9.191341 4.180183 14 6 0 -1.351367 8.339597 4.374184 15 6 0 -1.369570 7.118397 3.444111 16 6 0 -1.478641 7.879724 5.803593 17 6 0 -2.193959 7.228440 8.034301 18 6 0 -0.874665 7.012500 7.765513 19 6 0 2.985533 4.722300 11.278218 20 6 0 0.120910 6.429465 8.682169 21 6 0 -0.114455 6.371100 10.060128 22 6 0 0.818297 5.809798 10.914032 23 6 0 2.013899 5.301535 10.396970 24 6 0 2.264308 5.361380 9.023439 25 6 0 1.322287 5.921861 8.177752 26 6 0 0.070362 9.649152 2.730451 27 6 0 1.179532 9.294258 1.966892 28 6 0 1.284292 9.733459 0.659016 29 6 0 0.321844 10.524098 0.058195 30 6 0 -0.789959 10.885369 0.808463 31 6 0 -0.892062 10.445697 2.114855 32 1 0 4.019516 11.849441 6.077783 33 1 0 0.822211 12.620226 3.528070 34 1 0 0.911348 7.972175 5.323314 35 1 0 -2.207669 8.975384 4.141058 36 1 0 -2.744233 7.002588 8.934899 37 1 0 -1.027490 6.781887 10.475323 38 1 0 0.629002 5.770676 11.980289 39 1 0 3.191470 4.967062 8.624150 40 1 0 1.510917 5.962843 7.112272 41 1 0 1.954254 8.676520 2.399712 42 1 0 0.442371 10.846418 -0.968793 43 1 0 -1.578172 11.502476 0.394363 44 1 0 -0.929911 11.080892 4.842100 45 1 0 -0.239479 10.104771 6.147344 46 1 0 -0.487768 6.499160 3.616976 47 1 0 -2.260842 6.514984 3.627505 48 1 0 -1.377754 7.428467 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715017 5.416650 0.000000 4 O 4.647499 4.234262 4.799950 0.000000 5 N 5.482514 3.870541 5.596299 2.848103 0.000000 6 N 5.978552 5.174387 6.187717 3.085036 1.352516 7 N 7.666092 5.318637 5.658432 4.507695 2.188592 8 N 2.551342 5.245511 7.415056 2.763643 4.375863 9 N 9.341927 12.661169 13.161470 9.004155 10.140082 10 C 7.255807 5.836482 6.173280 4.069562 2.084640 11 C 6.630238 4.012995 5.260961 3.821386 1.343503 12 C 4.118036 2.996349 5.826101 2.421316 1.449264 13 C 4.045248 2.869612 4.882174 1.407336 2.499379 14 C 2.847168 2.994435 5.875242 2.438907 3.849363 15 C 3.697660 3.803858 5.594811 2.960664 5.057229 16 C 1.734487 4.218396 7.165717 2.938472 4.278406 17 C 1.718345 6.333308 9.531196 4.985960 5.954266 18 C 2.539999 6.338486 8.788804 4.082568 5.355798 19 C 8.187285 11.551215 12.265521 7.975704 9.148879 20 C 3.984752 7.620256 9.489279 4.755728 6.054801 21 C 4.699587 8.700381 10.838903 6.071723 7.039209 22 C 6.072199 9.922827 11.636515 6.956065 7.941023 23 C 6.758094 10.190825 11.222208 6.759758 7.983321 24 C 6.291533 9.291921 9.925542 5.608985 7.130488 25 C 4.977335 7.977235 8.987644 4.475262 6.117020 26 C 5.273797 2.369921 3.620821 2.360743 3.012529 27 C 6.427627 3.618378 2.346115 2.654660 3.657127 28 C 7.590389 4.070221 1.346432 4.037486 4.668451 29 C 7.836248 3.613973 2.350146 4.948674 5.138944 30 C 6.924450 2.343768 3.605937 4.797343 4.699991 31 C 5.611087 1.356890 4.059933 3.683567 3.671857 32 H 8.044470 6.910675 6.815213 4.792792 3.126713 33 H 6.809668 3.411814 5.074981 4.314565 2.133282 34 H 4.117645 4.772266 5.745057 0.977366 3.241503 35 H 2.847756 2.278197 6.220965 3.355115 4.117051 36 H 2.453566 7.246597 10.609805 6.048819 6.882579 37 H 4.423288 8.706639 11.363181 6.571839 7.290551 38 H 6.768762 10.780694 12.682191 7.975323 8.786023 39 H 7.115190 9.734066 9.767982 5.796418 7.455924 40 H 4.919349 7.364960 7.983177 3.631350 5.625834 41 H 6.569714 4.507202 2.584488 2.261355 3.778452 42 H 8.867842 4.502923 2.591051 5.991667 6.106278 43 H 7.360826 2.554630 4.506213 5.763784 5.426095 44 H 4.183526 2.295836 6.145140 3.359359 2.073680 45 H 3.538800 3.824908 6.766917 2.721659 2.044318 46 H 4.193407 4.642260 5.468437 2.623614 5.181674 47 H 3.433339 4.387881 6.569907 3.940021 5.961187 48 H 4.592854 3.471629 4.882135 3.367365 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447026 6.433734 0.000000 9 N 9.150279 11.239109 7.628150 0.000000 10 C 1.317543 1.358377 5.740539 9.923047 0.000000 11 C 2.200591 1.319582 5.666428 11.312854 2.087823 12 C 2.440101 3.603159 3.364688 10.017010 3.477427 13 C 3.301039 4.419537 2.966890 9.999308 4.297000 14 C 4.615758 5.900838 2.476367 10.045213 5.734263 15 C 5.743704 6.938848 3.180573 10.374876 6.789085 16 C 4.730708 6.443252 1.300710 8.885526 6.000390 17 C 6.070624 8.069018 2.302828 7.749367 7.382715 18 C 5.265899 7.383771 1.381671 6.857002 6.569224 19 C 8.226111 10.372525 6.488059 1.157424 9.084140 20 C 5.639425 7.872934 2.467409 5.383526 6.861098 21 C 6.543047 8.787613 3.729528 4.825835 7.719296 22 C 7.257024 9.502037 4.874447 3.505136 8.325844 23 C 7.175807 9.386490 5.086506 2.591364 8.153904 24 C 6.359784 8.533491 4.254309 3.505570 7.342291 25 C 5.539127 7.738055 2.876190 4.826946 6.655020 26 C 4.021831 4.375259 4.426472 11.336550 4.656901 27 C 4.393956 4.490297 5.187808 11.513518 4.782490 28 C 5.474346 5.062728 6.533736 12.828738 5.625698 29 C 6.164423 5.512901 7.204708 13.912291 6.295270 30 C 5.905945 5.415608 6.681763 13.775866 6.200081 31 C 4.901825 4.864593 5.356420 12.552745 5.428531 32 H 2.098323 2.151024 6.363274 9.627729 1.081073 33 H 3.229524 2.146007 6.160053 12.258389 3.146860 34 H 3.252137 5.042232 1.918606 8.150419 4.395636 35 H 5.092256 6.131163 3.316609 10.936795 6.147737 36 H 6.945663 8.963561 3.345303 7.701513 8.242203 37 H 6.913823 9.108322 4.065491 5.629634 8.112967 38 H 8.084604 10.307580 5.830561 3.487448 9.120461 39 H 6.615098 8.680716 4.894464 3.488268 7.478973 40 H 5.133517 7.230769 2.532497 5.639869 6.228335 41 H 4.189806 4.565134 4.939095 10.715155 4.592515 42 H 7.109693 6.236686 8.277315 14.914496 7.118088 43 H 6.699461 6.080273 7.437635 14.682641 6.965001 44 H 3.266318 3.954857 4.073406 10.943974 4.121133 45 H 2.528023 4.182865 2.756409 9.188542 3.751824 46 H 5.641816 6.970828 3.005490 9.657341 6.672805 47 H 6.642236 7.926473 3.474448 10.554648 7.748795 48 H 6.090243 6.952516 4.187052 11.338856 6.994680 11 12 13 14 15 11 C 0.000000 12 C 2.526051 0.000000 13 C 3.391489 1.551704 0.000000 14 C 4.799089 2.544343 1.563211 0.000000 15 C 5.898141 3.918800 2.562606 1.535154 0.000000 16 C 5.462896 2.976895 2.526362 1.506948 2.481667 17 C 7.239476 4.809292 4.825172 3.916770 4.664931 18 C 6.687074 4.391057 4.274782 3.672811 4.350938 19 C 10.359496 8.947376 8.921848 8.919597 9.278008 20 C 7.392624 5.362209 5.284580 4.937098 5.489391 21 C 8.369157 6.395316 6.521583 6.142872 6.775356 22 C 9.241712 7.469136 7.585660 7.340091 7.892966 23 C 9.243403 7.657811 7.619674 7.538486 7.942990 24 C 8.369134 6.821625 6.595832 6.599883 6.886297 25 C 7.401408 5.630774 5.344812 5.240324 5.575406 26 C 3.313403 2.515639 1.525462 2.537343 2.997906 27 C 3.740070 3.584093 2.536407 3.621034 3.662577 28 C 4.397344 4.719190 3.806082 4.763615 4.651697 29 C 4.696366 5.076710 4.348454 5.118539 5.091572 30 C 4.358245 4.386367 3.844264 4.417070 4.633861 31 C 3.668100 3.103793 2.557271 3.122690 3.614673 32 H 3.131557 4.464274 5.221896 6.638346 7.639453 33 H 1.080372 2.860423 3.598893 4.874848 5.922928 34 H 4.404407 2.664629 1.930538 2.481073 3.076188 35 H 4.909203 2.737896 2.163811 1.091708 2.153264 36 H 8.162303 5.770436 5.884713 4.952553 5.661436 37 H 8.609393 6.547544 6.810284 6.305177 7.047567 38 H 10.073353 8.327008 8.544617 8.268860 8.870005 39 H 8.619414 7.278192 6.937799 7.076268 7.229394 40 H 6.861633 5.149967 4.633843 4.619389 4.804989 41 H 4.036824 3.830740 2.733549 3.865125 3.816586 42 H 5.526380 6.123673 5.431264 6.168391 6.054336 43 H 4.998211 5.062703 4.689753 5.088637 5.344588 44 H 2.719650 1.089644 2.184943 2.812699 4.224813 45 H 3.297452 1.089273 2.176718 2.737925 4.183660 46 H 6.080884 4.222875 2.784298 2.169418 1.091289 47 H 6.848277 4.710608 3.511980 2.171149 1.091836 48 H 5.884156 4.244411 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027101 2.500914 3.716478 1.399133 22 C 5.973031 4.402167 3.771708 2.451978 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753893 2.487173 3.717287 1.398358 26 C 3.869689 6.254424 5.761672 10.287682 6.766970 27 C 4.877199 7.243032 6.561262 10.529256 7.377172 28 C 6.126729 8.530427 7.909932 11.864796 8.754474 29 C 6.576021 8.989377 8.553695 12.909105 9.548786 30 C 5.870223 8.219312 7.962841 12.722167 9.092855 31 C 4.531565 6.861889 6.611890 11.478686 7.764396 32 H 6.787014 7.986794 7.085014 8.883117 7.166456 33 H 5.739711 7.646879 7.230623 11.274838 8.085919 34 H 2.439521 4.188738 3.174138 7.093998 3.779769 35 H 2.120372 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820150 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184584 5.870656 4.631903 2.673274 3.401518 40 H 3.784776 4.022186 2.686914 4.590048 2.148122 41 H 4.899598 7.145153 6.289958 9.773804 6.919514 42 H 7.639160 10.054636 9.629206 13.927015 10.618563 43 H 6.511068 8.775833 8.659600 13.610896 9.864586 44 H 3.387189 5.160364 5.010111 9.858296 6.122592 45 H 2.569927 3.956499 3.547404 8.105403 4.479185 46 H 2.769310 4.791211 4.198043 8.597422 5.102110 47 H 2.685091 4.464678 4.392280 9.448364 5.588354 48 H 3.436944 5.698707 5.407165 10.257764 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031435 9.070339 9.025221 7.924651 6.718117 27 C 8.701708 9.608500 9.365053 8.151021 7.068820 28 C 10.081808 10.989887 10.723899 9.488893 8.429775 29 C 10.838653 11.845686 11.705916 10.526273 9.386622 30 C 10.316406 11.422366 11.444662 10.359964 9.132602 31 C 8.962944 10.091700 10.173516 9.140104 7.882078 32 H 7.934797 8.373434 8.096477 7.338432 6.842595 33 H 9.088272 10.046610 10.107677 9.217894 8.169315 34 H 5.104225 5.995053 5.838657 4.726275 3.538427 35 H 6.797001 8.065394 8.393761 7.543027 6.170858 36 H 2.929274 4.246331 5.260328 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055503 8.680450 7.413505 6.432206 42 H 11.915352 12.911638 12.743468 11.543388 10.425200 43 H 11.040856 12.198897 12.304746 11.266707 10.006851 44 H 7.076364 8.228549 8.539529 7.771709 6.543284 45 H 5.409788 6.502846 6.797655 6.086102 4.904937 46 H 6.455227 7.445002 7.325364 6.172383 4.940673 47 H 6.782796 7.941780 8.097625 7.136099 5.821972 48 H 7.837330 8.942443 8.944961 7.838066 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374702 2.713535 2.389470 1.382171 32 H 5.625097 5.611942 6.428208 7.187820 7.199043 33 H 3.166821 3.691479 4.096147 4.084624 3.606257 34 H 3.200383 3.617375 4.999689 5.880587 5.636047 35 H 2.762825 4.037550 4.989297 5.046456 4.094403 36 H 7.308996 8.318702 9.600881 10.029842 9.215972 37 H 8.331238 9.142011 10.507902 11.150848 10.504436 38 H 10.045604 10.629527 12.012672 12.838446 12.368639 39 H 8.148556 8.190947 9.476245 10.606177 10.581262 40 H 5.904611 6.138655 7.477528 8.484041 8.322458 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740344 3.988563 4.921023 4.976209 4.040798 45 H 3.461033 4.488508 5.708020 6.129327 5.423653 46 H 3.319621 3.649006 4.727623 5.433279 5.217077 47 H 4.007771 4.724212 5.633692 5.956780 5.404698 48 H 2.671905 3.194786 3.927236 4.236244 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465206 0.000000 33 H 3.108776 4.161478 0.000000 34 H 4.434502 5.026243 4.983496 0.000000 35 H 2.828098 7.126635 4.779205 3.483163 0.000000 36 H 7.861204 8.797919 8.573866 5.229427 5.211596 37 H 9.129035 8.395875 9.261313 5.631969 6.806407 38 H 11.022534 9.126146 10.880886 7.017238 8.931428 39 H 9.437245 7.384902 9.494964 5.012502 8.081798 40 H 7.130531 6.481919 7.592205 2.756314 5.633063 41 H 3.363428 5.278346 4.255295 3.182956 4.521417 42 H 3.383810 7.965943 4.848964 6.933385 6.052607 43 H 2.132515 7.984720 4.102600 6.554029 4.562914 44 H 2.800495 5.158915 2.676968 3.644987 2.560721 45 H 4.099154 4.603015 3.783556 2.559569 3.028939 46 H 4.242049 7.415975 6.260303 2.653090 3.060131 47 H 4.428563 8.596696 6.840255 3.880975 2.513987 48 H 3.069151 7.887781 5.750783 3.754154 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814529 10.098895 7.350810 5.456081 42 H 11.091104 12.233098 13.909591 11.582268 9.502353 43 H 9.723654 11.145088 13.113308 11.540820 9.239065 44 H 6.056016 7.086902 9.032295 8.286652 6.107844 45 H 4.864956 5.513069 7.318599 6.655978 4.598972 46 H 5.798739 6.885358 8.468936 6.399680 4.061955 47 H 5.351622 6.963118 8.869848 7.555808 5.164749 48 H 6.691863 8.110831 9.929632 8.105711 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479361 5.975334 4.514459 0.000000 45 H 4.571336 7.187097 6.069800 1.770076 0.000000 46 H 3.490860 6.386947 6.050404 4.763264 4.411898 47 H 4.893542 6.869835 5.982835 4.908578 4.829293 48 H 3.558078 5.131261 4.544432 4.417568 4.745169 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724523 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4463667444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000026 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3136 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000139 0.000000764 0.000000265 2 9 0.000000165 0.000001192 0.000000680 3 9 -0.000000509 0.000000399 -0.000000024 4 8 -0.000000329 0.000000169 -0.000000294 5 7 0.000000684 -0.000000748 0.000000616 6 7 0.000000785 -0.000000605 -0.000000223 7 7 0.000001126 -0.000000336 0.000000690 8 7 -0.000000106 -0.000000200 0.000000020 9 7 -0.000000254 -0.000002306 -0.000000959 10 6 0.000001064 -0.000000781 0.000000278 11 6 0.000000896 0.000000023 0.000000436 12 6 0.000000593 0.000000664 0.000000488 13 6 0.000000343 0.000000015 0.000000364 14 6 -0.000000280 0.000000651 -0.000000019 15 6 -0.000000671 0.000000689 -0.000000162 16 6 -0.000000325 0.000000823 0.000000187 17 6 0.000000166 0.000000301 0.000000081 18 6 -0.000000164 -0.000000014 -0.000000124 19 6 -0.000000872 -0.000001489 -0.000001417 20 6 -0.000000301 -0.000000478 -0.000000520 21 6 -0.000000034 -0.000000692 -0.000000224 22 6 -0.000000138 -0.000001155 -0.000000466 23 6 -0.000000180 -0.000001467 -0.000000682 24 6 -0.000000457 -0.000001202 -0.000000693 25 6 -0.000000441 -0.000000762 -0.000000556 26 6 0.000000141 0.000000592 0.000000159 27 6 -0.000000431 0.000000435 0.000000203 28 6 0.000000033 0.000000528 -0.000000076 29 6 -0.000000139 0.000000934 0.000000445 30 6 0.000000011 0.000001211 0.000000561 31 6 0.000000463 0.000000858 0.000000382 32 1 0.000001016 -0.000001232 0.000000134 33 1 0.000000898 0.000000186 0.000000642 34 1 -0.000000157 -0.000000182 -0.000000158 35 1 -0.000000023 0.000000870 0.000000444 36 1 -0.000000081 0.000000268 0.000000078 37 1 0.000000068 -0.000000507 -0.000000138 38 1 -0.000000056 -0.000001245 -0.000000572 39 1 -0.000000663 -0.000001362 -0.000000981 40 1 -0.000000524 -0.000000621 -0.000000570 41 1 -0.000000312 0.000000036 -0.000000126 42 1 -0.000000056 0.000001102 0.000000355 43 1 0.000000267 0.000001461 0.000000749 44 1 0.000000716 0.000000369 0.000000670 45 1 0.000000461 0.000000108 0.000000307 46 1 -0.000000796 0.000000587 -0.000000249 47 1 -0.000000767 0.000001110 -0.000000049 48 1 -0.000000694 0.000001041 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002306 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000087 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= -1.73D-11 DEPred=-1.91D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00295 0.00305 0.00436 0.00598 Eigenvalues --- 0.00853 0.01019 0.01306 0.01558 0.01657 Eigenvalues --- 0.01840 0.01968 0.02081 0.02126 0.02129 Eigenvalues --- 0.02177 0.02189 0.02220 0.02229 0.02234 Eigenvalues --- 0.02238 0.02241 0.02264 0.02268 0.02287 Eigenvalues --- 0.02295 0.02302 0.02310 0.02357 0.02485 Eigenvalues --- 0.02520 0.02692 0.02899 0.03365 0.04367 Eigenvalues --- 0.04817 0.04985 0.05177 0.05452 0.05550 Eigenvalues --- 0.05617 0.06005 0.06755 0.07063 0.07248 Eigenvalues --- 0.07489 0.08536 0.08555 0.09602 0.12760 Eigenvalues --- 0.15142 0.15631 0.15847 0.15975 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16014 Eigenvalues --- 0.16023 0.16126 0.16265 0.17384 0.17555 Eigenvalues --- 0.18826 0.19393 0.21452 0.22023 0.22095 Eigenvalues --- 0.22668 0.23059 0.23220 0.23437 0.23702 Eigenvalues --- 0.24148 0.24545 0.24874 0.24987 0.25004 Eigenvalues --- 0.25332 0.25642 0.25807 0.26663 0.27193 Eigenvalues --- 0.28444 0.29418 0.29571 0.30373 0.31284 Eigenvalues --- 0.32899 0.33196 0.34081 0.34543 0.34669 Eigenvalues --- 0.34710 0.34914 0.34999 0.35252 0.35485 Eigenvalues --- 0.35535 0.35572 0.35597 0.35619 0.35709 Eigenvalues --- 0.35925 0.36012 0.36109 0.36325 0.37771 Eigenvalues --- 0.39497 0.40406 0.41134 0.42778 0.42853 Eigenvalues --- 0.43469 0.45382 0.45995 0.46111 0.47053 Eigenvalues --- 0.47133 0.47366 0.47467 0.47917 0.48323 Eigenvalues --- 0.48620 0.49225 0.50377 0.51685 0.52127 Eigenvalues --- 0.52794 0.53851 0.55219 0.56095 0.60061 Eigenvalues --- 0.66088 0.67378 1.31150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.25760948D-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= 2.39409779D-03 Quartic linear search produced a step of -0.28389. 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 3.27770 0.00000 -0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85733 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92451 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 -0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 0.00000 -0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D9 3.11842 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D11 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D12 -3.11631 -0.00000 -0.00000 -0.00000 -0.00001 -3.11632 D13 0.03446 -0.00000 -0.00000 0.00000 -0.00000 0.03445 D14 -1.55822 0.00000 0.00001 -0.00000 0.00001 -1.55821 D15 2.58264 0.00000 0.00001 -0.00000 0.00001 2.58265 D16 0.54310 0.00000 0.00001 -0.00000 0.00001 0.54311 D17 1.55397 0.00000 0.00001 -0.00000 0.00001 1.55398 D18 -0.58835 0.00000 0.00001 -0.00000 0.00001 -0.58834 D19 -2.62789 0.00000 0.00001 -0.00000 0.00001 -2.62788 D20 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13438 D22 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D23 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 -0.00000 -0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 -0.00000 -0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12024 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00431 D101 -3.12682 -0.00000 -0.00000 -0.00000 -0.00000 -3.12682 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 -0.00000 0.00000 -0.01148 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 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=-1.654946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978208 7.926421 6.673974 2 9 0 -1.988335 10.819617 2.821628 3 9 0 2.368682 9.374734 -0.053927 4 8 0 1.084351 8.418120 4.470991 5 7 0 1.125698 11.198070 5.088935 6 7 0 2.144316 10.918935 5.933801 7 7 0 2.700551 12.625049 4.565959 8 7 0 -0.492538 7.381483 6.490034 9 7 0 3.769667 4.254636 11.989590 10 6 0 3.060433 11.797912 5.581595 11 6 0 1.478464 12.214550 4.284370 12 6 0 -0.101734 10.427986 5.116292 13 6 0 -0.055017 9.191338 4.180181 14 6 0 -1.351369 8.339597 4.374183 15 6 0 -1.369578 7.118399 3.444107 16 6 0 -1.478642 7.879723 5.803591 17 6 0 -2.193963 7.228427 8.034295 18 6 0 -0.874667 7.012497 7.765511 19 6 0 2.985534 4.722318 11.278225 20 6 0 0.120910 6.429467 8.682169 21 6 0 -0.114464 6.371090 10.060125 22 6 0 0.818288 5.809792 10.914032 23 6 0 2.013900 5.301548 10.396974 24 6 0 2.264318 5.361406 9.023447 25 6 0 1.322296 5.921881 8.177756 26 6 0 0.070361 9.649153 2.730450 27 6 0 1.179527 9.294255 1.966887 28 6 0 1.284286 9.733458 0.659011 29 6 0 0.321838 10.524101 0.058194 30 6 0 -0.789961 10.885376 0.808465 31 6 0 -0.892062 10.445703 2.114857 32 1 0 4.019531 11.849417 6.077776 33 1 0 0.822213 12.620233 3.528089 34 1 0 0.911350 7.972170 5.323308 35 1 0 -2.207669 8.975388 4.141060 36 1 0 -2.744239 7.002568 8.934890 37 1 0 -1.027507 6.781862 10.475318 38 1 0 0.628986 5.770660 11.980288 39 1 0 3.191488 4.967102 8.624160 40 1 0 1.510933 5.962873 7.112279 41 1 0 1.954247 8.676513 2.399704 42 1 0 0.442364 10.846422 -0.968794 43 1 0 -1.578172 11.502486 0.394368 44 1 0 -0.929902 11.080891 4.842106 45 1 0 -0.239471 10.104762 6.147344 46 1 0 -0.487777 6.499160 3.616968 47 1 0 -2.260851 6.514988 3.627503 48 1 0 -1.377765 7.428471 2.397893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918435 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482525 3.870543 5.596302 2.848102 0.000000 6 N 5.978566 5.174388 6.187713 3.085031 1.352516 7 N 7.666103 5.318639 5.658447 4.507702 2.188592 8 N 2.551342 5.245510 7.415056 2.763644 4.375854 9 N 9.341926 12.661164 13.161477 9.004157 10.140063 10 C 7.255820 5.836483 6.173283 4.069563 2.084640 11 C 6.630248 4.012997 5.260976 3.821392 1.343503 12 C 4.118047 2.996351 5.826102 2.421317 1.449264 13 C 4.045253 2.869613 4.882174 1.407336 2.499379 14 C 2.847167 2.994437 5.875240 2.438907 3.849363 15 C 3.697652 3.803860 5.594809 2.960664 5.057230 16 C 1.734487 4.218397 7.165716 2.938474 4.278405 17 C 1.718345 6.333311 9.531197 4.985965 5.954272 18 C 2.539999 6.338485 8.788805 4.082571 5.355794 19 C 8.187284 11.551210 12.265527 7.975706 9.148861 20 C 3.984752 7.620254 9.489281 4.755731 6.054791 21 C 4.699586 8.700381 10.838910 6.071731 7.039210 22 C 6.072198 9.922826 11.636523 6.956072 7.941020 23 C 6.758094 10.190821 11.222213 6.759761 7.983305 24 C 6.291534 9.291915 9.925544 5.608982 7.130462 25 C 4.977336 7.977230 8.987643 4.475258 6.116995 26 C 5.273800 2.369921 3.620821 2.360742 3.012530 27 C 6.427628 3.618378 2.346115 2.654658 3.657129 28 C 7.590390 4.070221 1.346432 4.037484 4.668454 29 C 7.836249 3.613973 2.350146 4.948672 5.138947 30 C 6.924452 2.343768 3.605938 4.797342 4.699994 31 C 5.611090 1.356890 4.059933 3.683567 3.671859 32 H 8.044483 6.910676 6.815214 4.792791 3.126713 33 H 6.809675 3.411816 5.075005 4.314573 2.133282 34 H 4.117651 4.772267 5.745056 0.977366 3.241498 35 H 2.847756 2.278199 6.220964 3.355115 4.117052 36 H 2.453566 7.246601 10.609805 6.048824 6.882587 37 H 4.423287 8.706642 11.363190 6.571851 7.290562 38 H 6.768761 10.780695 12.682201 7.975333 8.786025 39 H 7.115191 9.734057 9.767980 5.796410 7.455888 40 H 4.919351 7.364952 7.983172 3.631337 5.625799 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867842 4.502923 2.591051 5.991666 6.106282 43 H 7.360828 2.554630 4.506214 5.763784 5.426098 44 H 4.183537 2.295839 6.145142 3.359359 2.073679 45 H 3.538812 3.824909 6.766918 2.721659 2.044319 46 H 4.193400 4.642261 5.468433 2.623613 5.181673 47 H 3.433326 4.387884 6.569905 3.940020 5.961187 48 H 4.592846 3.471630 4.882134 3.367366 5.264875 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447017 6.433729 0.000000 9 N 9.150258 11.239089 7.628150 0.000000 10 C 1.317543 1.358377 5.740532 9.923025 0.000000 11 C 2.200591 1.319583 5.666422 11.312836 2.087823 12 C 2.440101 3.603159 3.364681 10.016997 3.477428 13 C 3.301036 4.419542 2.966888 9.999305 4.297001 14 C 4.615756 5.900841 2.476368 10.045215 5.734264 15 C 5.743701 6.938854 3.180579 10.374886 6.789087 16 C 4.730707 6.443253 1.300711 8.885526 6.000391 17 C 6.070633 8.069024 2.302828 7.749366 7.382723 18 C 5.265897 7.383769 1.381671 6.857002 6.569223 19 C 8.226091 10.372506 6.488059 1.157424 9.084120 20 C 5.639416 7.872926 2.467409 5.383526 6.861090 21 C 6.543052 8.787615 3.729529 4.825835 7.719301 22 C 7.257024 9.502036 4.874447 3.505135 8.325844 23 C 7.175790 9.386475 5.086506 2.591364 8.153886 24 C 6.359751 8.533464 4.254309 3.505570 7.342258 25 C 5.539097 7.738031 2.876189 4.826946 6.654992 26 C 4.021828 4.375266 4.426472 11.336550 4.656902 27 C 4.393952 4.490309 5.187809 11.513521 4.782491 28 C 5.474342 5.062741 6.533737 12.828742 5.625701 29 C 6.164420 5.512912 7.204708 13.912294 6.295273 30 C 5.905944 5.415616 6.681762 13.775865 6.200083 31 C 4.901824 4.864598 5.356420 12.552743 5.428532 32 H 2.098323 2.151024 6.363267 9.627704 1.081073 33 H 3.229524 2.146008 6.160048 12.258373 3.146860 34 H 3.252128 5.042232 1.918609 8.150420 4.395632 35 H 5.092256 6.131165 3.316608 10.936794 6.147738 36 H 6.945677 8.963569 3.345303 7.701512 8.242215 37 H 6.913841 9.108335 4.065492 5.629633 8.112985 38 H 8.084612 10.307585 5.830562 3.487447 9.120470 39 H 6.615052 8.680678 4.894464 3.488268 7.478927 40 H 5.133472 7.230735 2.532496 5.639868 6.228293 41 H 4.189800 4.565147 4.939095 10.715160 4.592517 42 H 7.109692 6.236698 8.277316 14.914499 7.118091 43 H 6.699461 6.080279 7.437635 14.682639 6.965003 44 H 3.266319 3.954854 4.073398 10.943958 4.121132 45 H 2.528027 4.182865 2.756398 9.188525 3.751826 46 H 5.641811 6.970834 3.005499 9.657355 6.672805 47 H 6.642233 7.926478 3.474454 10.554660 7.748795 48 H 6.090241 6.952524 4.187057 11.338868 6.994682 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391494 1.551704 0.000000 14 C 4.799091 2.544343 1.563211 0.000000 15 C 5.898147 3.918801 2.562606 1.535154 0.000000 16 C 5.462897 2.976895 2.526362 1.506948 2.481668 17 C 7.239481 4.809298 4.825174 3.916770 4.664927 18 C 6.687071 4.391054 4.274783 3.672812 4.350941 19 C 10.359479 8.947362 8.921845 8.919598 9.278018 20 C 7.392616 5.362201 5.284579 4.937099 5.489397 21 C 8.369158 6.395316 6.521586 6.142874 6.775359 22 C 9.241709 7.469133 7.585662 7.340092 7.892971 23 C 9.243388 7.657799 7.619672 7.538488 7.942999 24 C 8.369110 6.821605 6.595826 6.599884 6.886310 25 C 7.401387 5.630755 5.344806 5.240325 5.575417 26 C 3.313410 2.515639 1.525462 2.537343 2.997907 27 C 3.740082 3.584094 2.536407 3.621033 3.662576 28 C 4.397357 4.719192 3.806082 4.763614 4.651697 29 C 4.696378 5.076712 4.348454 5.118539 5.091571 30 C 4.358253 4.386369 3.844265 4.417070 4.633862 31 C 3.668106 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464274 5.221896 6.638346 7.639453 33 H 1.080373 2.860422 3.598900 4.874852 5.922937 34 H 4.404407 2.664626 1.930538 2.481076 3.076191 35 H 4.909204 2.737897 2.163811 1.091708 2.153264 36 H 8.162310 5.770443 5.884716 4.952553 5.661431 37 H 8.609403 6.547552 6.810291 6.305178 7.047567 38 H 10.073355 8.327009 8.544622 8.268862 8.870008 39 H 8.619381 7.278166 6.937789 7.076268 7.229409 40 H 6.861602 5.149941 4.633830 4.619389 4.805005 41 H 4.036836 3.830740 2.733548 3.865123 3.816584 42 H 5.526392 6.123675 5.431264 6.168391 6.054336 43 H 4.998217 5.062705 4.689753 5.088638 5.344589 44 H 2.719647 1.089644 2.184944 2.812700 4.224815 45 H 3.297451 1.089273 2.176718 2.737923 4.183658 46 H 6.080889 4.222875 2.784297 2.169418 1.091289 47 H 6.848281 4.710609 3.511980 2.171149 1.091836 48 H 5.884164 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500913 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792163 24 C 5.542485 4.933605 3.763207 2.452063 2.418972 25 C 4.161136 3.753893 2.487173 3.717287 1.398358 26 C 3.869689 6.254426 5.761673 10.287682 6.766971 27 C 4.877199 7.243033 6.561263 10.529259 7.377174 28 C 6.126729 8.530428 7.909933 11.864799 8.754477 29 C 6.576021 8.989378 8.553696 12.909107 9.548787 30 C 5.870223 8.219313 7.962842 12.722166 9.092855 31 C 4.531566 6.861891 6.611890 11.478684 7.764396 32 H 6.787014 7.986803 7.085014 8.883094 7.166448 33 H 5.739711 7.646881 7.230619 11.274823 8.085911 34 H 2.439525 4.188743 3.174142 7.093998 3.779772 35 H 2.120371 4.267240 4.332030 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742012 2.723895 4.581580 2.158338 38 H 6.858704 5.066062 4.644080 2.673056 3.401434 39 H 6.184584 5.870657 4.631904 2.673274 3.401518 40 H 3.784777 4.022188 2.686914 4.590047 2.148123 41 H 4.899597 7.145153 6.289959 9.773809 6.919516 42 H 7.639160 10.054636 9.629207 13.927018 10.618564 43 H 6.511069 8.775834 8.659600 13.610894 9.864585 44 H 3.387189 5.160368 5.010107 9.858281 6.122584 45 H 2.569924 3.956504 3.547399 8.105387 4.479174 46 H 2.769312 4.791208 4.198048 8.597436 5.102119 47 H 2.685091 4.464671 4.392281 9.448374 5.588358 48 H 3.436944 5.698704 5.407168 10.257774 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031439 9.070342 9.025221 7.924647 6.718113 27 C 8.701714 9.608506 9.365056 8.151019 7.068818 28 C 10.081814 10.989894 10.723903 9.488893 8.429774 29 C 10.838657 11.845691 11.705918 10.526272 9.386620 30 C 10.316409 11.422368 11.444662 10.359961 9.132599 31 C 8.962947 10.091702 10.173515 9.140099 7.882073 32 H 7.934803 8.373435 8.096458 7.338395 6.842564 33 H 9.088271 10.046606 10.107663 9.217874 8.169297 34 H 5.104233 5.995059 5.838658 4.726271 3.538422 35 H 6.797000 8.065393 8.393760 7.543025 6.170856 36 H 2.929272 4.246329 5.260327 5.271328 4.275258 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055511 8.680454 7.413504 6.432204 42 H 11.915356 12.911642 12.743471 11.543387 10.425198 43 H 11.040858 12.198898 12.304745 11.266703 10.006848 44 H 7.076362 8.228544 8.539516 7.771690 6.543266 45 H 5.409787 6.502841 6.797640 6.086079 4.904914 46 H 6.455234 7.445010 7.325377 6.172400 4.940688 47 H 6.782796 7.941783 8.097634 7.136114 5.821986 48 H 7.837333 8.942449 8.944970 7.838079 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625096 5.611941 6.428208 7.187820 7.199043 33 H 3.166833 3.691498 4.096168 4.084644 3.606271 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762825 4.037549 4.989297 5.046456 4.094403 36 H 7.308998 8.318704 9.600882 10.029843 9.215974 37 H 8.331246 9.142019 10.507910 11.150854 10.504442 38 H 10.045610 10.629535 12.012680 12.838452 12.368644 39 H 8.148549 8.190942 9.476242 10.606173 10.581256 40 H 5.904603 6.138648 7.477522 8.484035 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740346 3.988564 4.921025 4.976212 4.040801 45 H 3.461033 4.488508 5.708021 6.129328 5.423654 46 H 3.319621 3.649004 4.727621 5.433277 5.217077 47 H 4.007772 4.724211 5.633692 5.956780 5.404700 48 H 2.671907 3.194786 3.927237 4.236244 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465206 0.000000 33 H 3.108786 4.161478 0.000000 34 H 4.434503 5.026238 4.983498 0.000000 35 H 2.828099 7.126636 4.779207 3.483165 0.000000 36 H 7.861207 8.797933 8.573869 5.229433 5.211595 37 H 9.129040 8.395897 9.261319 5.631980 6.806406 38 H 11.022537 9.126157 10.880885 7.017247 8.931427 39 H 9.437238 7.384849 9.494937 5.012493 8.081797 40 H 7.130524 6.481872 7.592180 2.756300 5.633062 41 H 3.363428 5.278346 4.255313 3.182954 4.521415 42 H 3.383810 7.965944 4.848984 6.933384 6.052607 43 H 2.132516 7.984721 4.102611 6.554030 4.562915 44 H 2.800497 5.158914 2.676961 3.644984 2.560722 45 H 4.099154 4.603017 3.783552 2.559566 3.028938 46 H 4.242049 7.415973 6.260312 2.653094 3.060131 47 H 4.428566 8.596696 6.840262 3.880978 2.513988 48 H 3.069153 7.887782 5.750795 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708576 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814539 10.098905 7.350806 5.456073 42 H 11.091104 12.233105 13.909597 11.582264 9.502348 43 H 9.723656 11.145092 13.113311 11.540814 9.239059 44 H 6.056023 7.086907 9.032293 8.286628 6.107820 45 H 4.864964 5.513077 7.318599 6.655948 4.598941 46 H 5.798735 6.885360 8.468942 6.399700 4.061975 47 H 5.351612 6.963112 8.869848 7.555828 5.164770 48 H 6.691858 8.110831 9.929636 8.105727 5.719964 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479362 5.975337 4.514463 0.000000 45 H 4.571335 7.187098 6.069801 1.770076 0.000000 46 H 3.490856 6.386945 6.050404 4.763265 4.411896 47 H 4.893540 6.869835 5.982838 4.908580 4.829291 48 H 3.558078 5.131261 4.544433 4.417571 4.745169 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4462239138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000003 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2958 2782. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000098 0.000000775 0.000000291 2 9 0.000000403 0.000001123 0.000000655 3 9 -0.000000384 0.000000385 -0.000000104 4 8 -0.000000207 -0.000000056 -0.000000140 5 7 0.000000868 -0.000000480 0.000000223 6 7 0.000000636 -0.000000547 0.000000144 7 7 0.000001255 -0.000000611 0.000000354 8 7 -0.000000291 0.000000039 -0.000000279 9 7 -0.000000452 -0.000002173 -0.000001156 10 6 0.000000958 -0.000000774 0.000000247 11 6 0.000000755 0.000000113 0.000000829 12 6 0.000000582 0.000000234 0.000000480 13 6 0.000000028 0.000000428 0.000000264 14 6 -0.000000258 0.000000609 0.000000203 15 6 -0.000000601 0.000000892 -0.000000004 16 6 -0.000000162 0.000000507 0.000000074 17 6 -0.000000209 0.000000385 0.000000149 18 6 -0.000000171 -0.000000076 -0.000000208 19 6 -0.000000512 -0.000001735 -0.000001067 20 6 -0.000000193 -0.000000522 -0.000000255 21 6 -0.000000095 -0.000000735 -0.000000230 22 6 -0.000000051 -0.000001116 -0.000000572 23 6 -0.000000350 -0.000001376 -0.000000726 24 6 -0.000000525 -0.000001221 -0.000000725 25 6 -0.000000282 -0.000000790 -0.000000598 26 6 0.000000054 0.000000564 0.000000269 27 6 -0.000000157 0.000000385 -0.000000028 28 6 -0.000000251 0.000000574 0.000000152 29 6 -0.000000065 0.000000957 0.000000351 30 6 0.000000174 0.000001132 0.000000528 31 6 0.000000084 0.000000940 0.000000554 32 1 0.000001032 -0.000001168 0.000000146 33 1 0.000000951 0.000000184 0.000000600 34 1 -0.000000200 -0.000000162 -0.000000147 35 1 -0.000000032 0.000000940 0.000000328 36 1 -0.000000018 0.000000277 0.000000099 37 1 0.000000093 -0.000000469 -0.000000153 38 1 -0.000000026 -0.000001218 -0.000000540 39 1 -0.000000685 -0.000001401 -0.000000973 40 1 -0.000000576 -0.000000648 -0.000000606 41 1 -0.000000304 0.000000073 -0.000000161 42 1 -0.000000087 0.000001104 0.000000406 43 1 0.000000259 0.000001452 0.000000757 44 1 0.000000662 0.000000389 0.000000548 45 1 0.000000539 0.000000167 0.000000349 46 1 -0.000000812 0.000000548 -0.000000271 47 1 -0.000000796 0.000001071 -0.000000059 48 1 -0.000000679 0.000001033 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002173 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 0.000000189 RMS 0.000000047 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= -3.37D-11 DEPred=-1.65D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00270 0.00313 0.00437 0.00562 Eigenvalues --- 0.00854 0.01013 0.01310 0.01538 0.01657 Eigenvalues --- 0.01839 0.01968 0.02093 0.02126 0.02129 Eigenvalues --- 0.02177 0.02189 0.02220 0.02229 0.02234 Eigenvalues --- 0.02238 0.02242 0.02264 0.02270 0.02288 Eigenvalues --- 0.02289 0.02300 0.02309 0.02356 0.02483 Eigenvalues --- 0.02518 0.02736 0.02895 0.03397 0.04378 Eigenvalues --- 0.04825 0.04983 0.05163 0.05445 0.05545 Eigenvalues --- 0.05615 0.06004 0.06754 0.07062 0.07237 Eigenvalues --- 0.07334 0.08561 0.08624 0.09585 0.12719 Eigenvalues --- 0.15061 0.15650 0.15842 0.15975 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16024 0.16122 0.16260 0.17380 0.17473 Eigenvalues --- 0.18807 0.19433 0.21382 0.22022 0.22147 Eigenvalues --- 0.22643 0.23048 0.23262 0.23482 0.23698 Eigenvalues --- 0.24145 0.24538 0.24869 0.24985 0.25003 Eigenvalues --- 0.25349 0.25591 0.25812 0.26787 0.27404 Eigenvalues --- 0.28434 0.29374 0.29572 0.30325 0.31240 Eigenvalues --- 0.33034 0.33205 0.34082 0.34531 0.34661 Eigenvalues --- 0.34712 0.34985 0.35008 0.35317 0.35483 Eigenvalues --- 0.35540 0.35570 0.35601 0.35618 0.35715 Eigenvalues --- 0.35952 0.36019 0.36112 0.36323 0.37730 Eigenvalues --- 0.39607 0.40707 0.41121 0.42727 0.42847 Eigenvalues --- 0.43458 0.45392 0.46036 0.46109 0.47041 Eigenvalues --- 0.47180 0.47359 0.47471 0.47903 0.48314 Eigenvalues --- 0.48632 0.49202 0.50430 0.51720 0.52244 Eigenvalues --- 0.52792 0.53848 0.55205 0.56070 0.60060 Eigenvalues --- 0.66092 0.67314 1.31136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.13112545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12373986D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.408295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926479 6.673996 2 9 0 -1.988334 10.819599 2.821619 3 9 0 2.368707 9.374738 -0.053912 4 8 0 1.084360 8.418129 4.471004 5 7 0 1.125680 11.198096 5.088921 6 7 0 2.144317 10.918971 5.933768 7 7 0 2.700496 12.625114 4.565938 8 7 0 -0.492537 7.381472 6.490035 9 7 0 3.769644 4.254559 11.989572 10 6 0 3.060410 11.797971 5.581559 11 6 0 1.478412 12.214596 4.284366 12 6 0 -0.101739 10.427992 5.116291 13 6 0 -0.055010 9.191340 4.180186 14 6 0 -1.351358 8.339592 4.374186 15 6 0 -1.369551 7.118386 3.444120 16 6 0 -1.478636 7.879730 5.803598 17 6 0 -2.193949 7.228479 8.034317 18 6 0 -0.874661 7.012510 7.765520 19 6 0 2.985516 4.722257 11.278212 20 6 0 0.120909 6.429461 8.682173 21 6 0 -0.114450 6.371104 10.060133 22 6 0 0.818296 5.809788 10.914034 23 6 0 2.013887 5.301505 10.396967 24 6 0 2.264291 5.361342 9.023436 25 6 0 1.322275 5.921836 8.177751 26 6 0 0.070370 9.649149 2.730453 27 6 0 1.179543 9.294258 1.966897 28 6 0 1.284304 9.733455 0.659020 29 6 0 0.321852 10.524087 0.058195 30 6 0 -0.789953 10.885357 0.808460 31 6 0 -0.892056 10.445689 2.114854 32 1 0 4.019516 11.849489 6.077723 33 1 0 0.822140 12.620276 3.528101 34 1 0 0.911353 7.972171 5.323316 35 1 0 -2.207662 8.975374 4.141051 36 1 0 -2.744221 7.002645 8.934920 37 1 0 -1.027476 6.781906 10.475332 38 1 0 0.629006 5.770673 11.980292 39 1 0 3.191445 4.967008 8.624143 40 1 0 1.510900 5.962812 7.112271 41 1 0 1.954267 8.676523 2.399720 42 1 0 0.442380 10.846405 -0.968794 43 1 0 -1.578168 11.502459 0.394357 44 1 0 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6.333296 9.531196 4.985957 5.954254 18 C 2.539999 6.338482 8.788804 4.082568 5.355808 19 C 8.187284 11.551222 12.265524 7.975709 9.148923 20 C 3.984752 7.620257 9.489280 4.755731 6.054824 21 C 4.699587 8.700381 10.838902 6.071723 7.039227 22 C 6.072199 9.922830 11.636515 6.956067 7.941050 23 C 6.758094 10.190831 11.222210 6.759764 7.983361 24 C 6.291534 9.291928 9.925548 5.608994 7.130536 25 C 4.977335 7.977240 8.987649 4.475271 6.117061 26 C 5.273788 2.369921 3.620821 2.360742 3.012521 27 C 6.427624 3.618378 2.346115 2.654659 3.657122 28 C 7.590386 4.070221 1.346432 4.037485 4.668443 29 C 7.836241 3.613973 2.350146 4.948673 5.138933 30 C 6.924439 2.343768 3.605937 4.797342 4.699979 31 C 5.611074 1.356890 4.059933 3.683567 3.671846 32 H 8.044467 6.910655 6.815169 4.792799 3.126712 33 H 6.809618 3.411791 5.075057 4.314611 2.133282 34 H 4.117642 4.772266 5.745055 0.977366 3.241523 35 H 2.847755 2.278195 6.220961 3.355115 4.117052 36 H 2.453566 7.246582 10.609805 6.048815 6.882561 37 H 4.423289 8.706637 11.363178 6.571836 7.290558 38 H 6.768762 10.780697 12.682189 7.975323 8.786046 39 H 7.115190 9.734075 9.767990 5.796430 7.455980 40 H 4.919350 7.364965 7.983185 3.631364 5.625881 41 H 6.569713 4.507202 2.584488 2.261354 3.778450 42 H 8.867835 4.502923 2.591051 5.991666 6.106267 43 H 7.360813 2.554630 4.506213 5.763783 5.426082 44 H 4.183479 2.295840 6.145148 3.359359 2.073678 45 H 3.538775 3.824916 6.766914 2.721655 2.044320 46 H 4.193425 4.642266 5.468444 2.623609 5.181677 47 H 3.433371 4.387885 6.569908 3.940017 5.961189 48 H 4.592872 3.471638 4.882133 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447059 6.433769 0.000000 9 N 9.150346 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740578 9.923141 0.000000 11 C 2.200591 1.319582 5.666454 11.312919 2.087823 12 C 2.440102 3.603159 3.364696 10.017029 3.477428 13 C 3.301030 4.419550 2.966893 9.999315 4.297001 14 C 4.615760 5.900847 2.476365 10.045211 5.734269 15 C 5.743697 6.938862 3.180560 10.374853 6.789088 16 C 4.730720 6.443260 1.300711 8.885526 6.000404 17 C 6.070633 8.069009 2.302828 7.749367 7.382721 18 C 5.265927 7.383793 1.381671 6.857002 6.569256 19 C 8.226175 10.372609 6.488059 1.157424 9.084229 20 C 5.639469 7.872977 2.467409 5.383526 6.861150 21 C 6.543089 8.787647 3.729530 4.825835 7.719343 22 C 7.257074 9.502087 4.874448 3.505135 8.325906 23 C 7.175868 9.386564 5.086506 2.591364 8.153984 24 C 6.359849 8.533578 4.254309 3.505569 7.342379 25 C 5.539185 7.738127 2.876189 4.826946 6.655095 26 C 4.021806 4.375263 4.426475 11.336556 4.656885 27 C 4.393922 4.490314 5.187811 11.513522 4.782470 28 C 5.474307 5.062737 6.533737 12.828742 5.625671 29 C 6.164387 5.512895 7.204709 13.912297 6.295238 30 C 5.905917 5.415591 6.681763 13.775872 6.200051 31 C 4.901802 4.864580 5.356422 12.552752 5.428508 32 H 2.098323 2.151024 6.363317 9.627843 1.081073 33 H 3.229524 2.146008 6.160073 12.258445 3.146860 34 H 3.252151 5.042275 1.918611 8.150425 4.395667 35 H 5.092261 6.131161 3.316610 10.936798 6.147739 36 H 6.945670 8.963543 3.345303 7.701513 8.242204 37 H 6.913854 9.108336 4.065492 5.629633 8.112999 38 H 8.084652 10.307622 5.830562 3.487448 9.120518 39 H 6.615169 8.680821 4.894463 3.488267 7.479075 40 H 5.133575 7.230851 2.532495 5.639868 6.228414 41 H 4.189771 4.565165 4.939097 10.715158 4.592503 42 H 7.109656 6.236678 8.277316 14.914501 7.118053 43 H 6.699435 6.080247 7.437636 14.682648 6.964969 44 H 3.266323 3.954848 4.073403 10.943986 4.121132 45 H 2.528034 4.182864 2.756419 9.188555 3.751829 46 H 5.641808 6.970853 3.005473 9.657310 6.672812 47 H 6.642235 7.926485 3.474434 10.554621 7.748800 48 H 6.090229 6.952526 4.187041 11.338832 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391506 1.551704 0.000000 14 C 4.799096 2.544343 1.563212 0.000000 15 C 5.898157 3.918800 2.562606 1.535153 0.000000 16 C 5.462898 2.976890 2.526360 1.506947 2.481668 17 C 7.239456 4.809272 4.825164 3.916770 4.664939 18 C 6.687083 4.391052 4.274781 3.672810 4.350933 19 C 10.359556 8.947392 8.921854 8.919594 9.277986 20 C 7.392652 5.362213 5.284582 4.937097 5.489379 21 C 8.369175 6.395317 6.521583 6.142872 6.775347 22 C 9.241743 7.469143 7.585662 7.340090 7.892953 23 C 9.243455 7.657825 7.619680 7.538484 7.942971 24 C 8.369198 6.821643 6.595841 6.599880 6.886274 25 C 7.401463 5.630789 5.344820 5.240321 5.575385 26 C 3.313418 2.515639 1.525462 2.537343 2.997909 27 C 3.740102 3.584093 2.536407 3.621034 3.662580 28 C 4.397371 4.719191 3.806082 4.763615 4.651700 29 C 4.696378 5.076711 4.348454 5.118538 5.091575 30 C 4.358242 4.386369 3.844264 4.417069 4.633865 31 C 3.668096 3.103794 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221893 6.638352 7.639454 33 H 1.080373 2.860421 3.598918 4.874855 5.922952 34 H 4.404446 2.664634 1.930538 2.481070 3.076174 35 H 4.909199 2.737901 2.163812 1.091708 2.153264 36 H 8.162274 5.770411 5.884704 4.952553 5.661448 37 H 8.609393 6.547538 6.810281 6.305178 7.047565 38 H 10.073377 8.327012 8.544618 8.268860 8.869994 39 H 8.619494 7.278216 6.937810 7.076264 7.229367 40 H 6.861698 5.149987 4.633852 4.619384 4.804964 41 H 4.036866 3.830739 2.733548 3.865126 3.816586 42 H 5.526391 6.123675 5.431264 6.168390 6.054340 43 H 4.998198 5.062705 4.689753 5.088636 5.344593 44 H 2.719638 1.089644 2.184942 2.812692 4.224810 45 H 3.297447 1.089273 2.176719 2.737931 4.183662 46 H 6.080909 4.222874 2.784298 2.169418 1.091289 47 H 6.848288 4.710609 3.511980 2.171149 1.091836 48 H 5.884172 4.244412 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598336 2.533124 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771709 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792162 24 C 5.542485 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753894 2.487174 3.717286 1.398358 26 C 3.869687 6.254419 5.761671 10.287688 6.766972 27 C 4.877200 7.243029 6.561262 10.529260 7.377174 28 C 6.126729 8.530425 7.909932 11.864800 8.754476 29 C 6.576020 8.989372 8.553694 12.909110 9.548787 30 C 5.870219 8.219304 7.962839 12.722172 9.092856 31 C 4.531562 6.861881 6.611887 11.478692 7.764397 32 H 6.787032 7.986810 7.085055 8.883225 7.166519 33 H 5.739706 7.646845 7.230622 11.274889 8.085936 34 H 2.439521 4.188736 3.174139 7.094003 3.779772 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742014 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673056 3.401434 39 H 6.184584 5.870657 4.631904 2.673274 3.401518 40 H 3.784775 4.022187 2.686913 4.590047 2.148122 41 H 4.899600 7.145152 6.289959 9.773807 6.919516 42 H 7.639159 10.054631 9.629205 13.927020 10.618564 43 H 6.511064 8.775823 8.659596 13.610902 9.864586 44 H 3.387172 5.160329 5.010096 9.858306 6.122587 45 H 2.569925 3.956478 3.547400 8.105415 4.479188 46 H 2.769311 4.791218 4.198035 8.597393 5.102093 47 H 2.685094 4.464694 4.392277 9.448338 5.588341 48 H 3.436944 5.698715 5.407160 10.257741 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031435 9.070341 9.025226 7.924658 6.718123 27 C 8.701708 9.608501 9.365057 8.151027 7.068827 28 C 10.081808 10.989888 10.723903 9.488899 8.429780 29 C 10.838653 11.845687 11.705920 10.526279 9.386626 30 C 10.316406 11.422368 11.444667 10.359970 9.132606 31 C 8.962945 10.091702 10.173521 9.140110 7.882083 32 H 7.934858 8.373512 8.096574 7.338535 6.842682 33 H 9.088278 10.046629 10.107719 9.217951 8.169362 34 H 5.104226 5.995055 5.838662 4.726284 3.538436 35 H 6.797006 8.065399 8.393764 7.543028 6.170858 36 H 2.929273 4.246331 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262958 9.055503 8.680453 7.413511 6.432212 42 H 11.915351 12.911639 12.743472 11.543393 10.425204 43 H 11.040856 12.198899 12.304751 11.266713 10.006855 44 H 7.076355 8.228548 8.539536 7.771720 6.543291 45 H 5.409788 6.502850 6.797665 6.086117 4.904949 46 H 6.455213 7.444982 7.325337 6.172353 4.940645 47 H 6.782788 7.941766 8.097602 7.136070 5.821947 48 H 7.837321 8.942430 8.944941 7.838043 6.554887 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625075 5.611912 6.428167 7.187776 7.199005 33 H 3.166858 3.691543 4.096213 4.084672 3.606277 34 H 3.200382 3.617373 4.999687 5.880586 5.636046 35 H 2.762822 4.037547 4.989293 5.046451 4.094398 36 H 7.308988 8.318699 9.600878 10.029836 9.215962 37 H 8.331236 9.142008 10.507899 11.150845 10.504434 38 H 10.045605 10.629526 12.012671 12.838446 12.368641 39 H 8.148566 8.190956 9.476254 10.606185 10.581270 40 H 5.904619 6.138664 7.477536 8.484047 8.322464 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988569 4.921031 4.976219 4.040807 45 H 3.461033 4.488505 5.708019 6.129329 5.423657 46 H 3.319628 3.649013 4.727631 5.433287 5.217085 47 H 4.007773 4.724213 5.633694 5.956782 5.404700 48 H 2.671908 3.194785 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465178 0.000000 33 H 3.108788 4.161478 0.000000 34 H 4.434502 5.026272 4.983537 0.000000 35 H 2.828095 7.126639 4.779196 3.483163 0.000000 36 H 7.861194 8.797932 8.573821 5.229425 5.211596 37 H 9.129033 8.395921 9.261299 5.631968 6.806413 38 H 11.022535 9.126220 10.880896 7.017239 8.931433 39 H 9.437254 7.385019 9.495039 5.012512 8.081798 40 H 7.130537 6.482007 7.592265 2.756327 5.633061 41 H 3.363428 5.278321 4.255366 3.182953 4.521415 42 H 3.383810 7.965895 4.849010 6.933383 6.052602 43 H 2.132515 7.984682 4.102602 6.554028 4.562909 44 H 2.800502 5.158915 2.676948 3.644987 2.560717 45 H 4.099158 4.603022 3.783545 2.559571 3.028953 46 H 4.242056 7.415977 6.260340 2.653073 3.060132 47 H 4.428566 8.596701 6.840269 3.880964 2.513987 48 H 3.069158 7.887771 5.750812 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221100 8.814526 10.098893 7.350820 5.456092 42 H 11.091098 12.233096 13.909591 11.582275 9.502358 43 H 9.723642 11.145086 13.113310 11.540828 9.239069 44 H 6.055976 7.086886 9.032291 8.286670 6.107854 45 H 4.864931 5.513062 7.318601 6.655997 4.598988 46 H 5.798749 6.885350 8.468918 6.399645 4.061922 47 H 5.351642 6.963119 8.869838 7.555774 5.164718 48 H 6.691874 8.110828 9.929621 8.105683 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975344 4.514469 0.000000 45 H 4.571330 7.187098 6.069806 1.770076 0.000000 46 H 3.490865 6.386955 6.050412 4.763261 4.411894 47 H 4.893543 6.869836 5.982838 4.908573 4.829298 48 H 3.558074 5.131264 4.544440 4.417570 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456605532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000029 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000190 0.000000712 0.000000306 2 9 0.000000253 0.000001210 0.000000686 3 9 -0.000000430 0.000000378 -0.000000072 4 8 -0.000000122 0.000000019 -0.000000136 5 7 0.000000604 -0.000000279 0.000000634 6 7 0.000000787 -0.000000643 0.000000099 7 7 0.000001163 -0.000000475 0.000000798 8 7 -0.000000147 0.000000048 -0.000000123 9 7 -0.000000395 -0.000002191 -0.000001083 10 6 0.000001086 -0.000000685 0.000000063 11 6 0.000000851 -0.000000279 0.000000214 12 6 0.000000599 0.000000460 0.000000381 13 6 -0.000000013 0.000000050 0.000000164 14 6 -0.000000135 0.000000841 0.000000054 15 6 -0.000000748 0.000000737 -0.000000104 16 6 -0.000000015 0.000000488 0.000000232 17 6 0.000000095 0.000000205 0.000000032 18 6 -0.000000220 -0.000000022 0.000000063 19 6 -0.000000561 -0.000001713 -0.000001144 20 6 -0.000000286 -0.000000490 -0.000000511 21 6 -0.000000064 -0.000000662 -0.000000311 22 6 -0.000000224 -0.000001104 -0.000000534 23 6 -0.000000210 -0.000001429 -0.000000739 24 6 -0.000000480 -0.000001169 -0.000000762 25 6 -0.000000547 -0.000000734 -0.000000544 26 6 0.000000139 0.000000602 0.000000148 27 6 -0.000000304 0.000000368 0.000000172 28 6 -0.000000199 0.000000590 -0.000000005 29 6 -0.000000027 0.000000941 0.000000402 30 6 0.000000044 0.000001171 0.000000586 31 6 0.000000295 0.000000910 0.000000345 32 1 0.000001015 -0.000001234 0.000000156 33 1 0.000000945 0.000000237 0.000000663 34 1 -0.000000142 -0.000000153 -0.000000116 35 1 0.000000003 0.000000932 0.000000446 36 1 -0.000000074 0.000000267 0.000000091 37 1 0.000000066 -0.000000513 -0.000000141 38 1 -0.000000060 -0.000001253 -0.000000526 39 1 -0.000000648 -0.000001356 -0.000000983 40 1 -0.000000503 -0.000000615 -0.000000609 41 1 -0.000000334 0.000000057 -0.000000155 42 1 -0.000000076 0.000001106 0.000000376 43 1 0.000000270 0.000001461 0.000000750 44 1 0.000000657 0.000000471 0.000000639 45 1 0.000000521 -0.000000004 0.000000349 46 1 -0.000000779 0.000000593 -0.000000235 47 1 -0.000000777 0.000001107 -0.000000035 48 1 -0.000000685 0.000001039 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 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 0.000000261 RMS 0.000000066 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= 1.27D-11 DEPred=-2.41D-11 R=-5.29D-01 Trust test=-5.29D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00288 0.00303 0.00434 0.00633 Eigenvalues --- 0.00855 0.01023 0.01302 0.01582 0.01656 Eigenvalues --- 0.01841 0.01969 0.02094 0.02126 0.02130 Eigenvalues --- 0.02177 0.02189 0.02220 0.02229 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02268 0.02287 Eigenvalues --- 0.02296 0.02303 0.02311 0.02357 0.02489 Eigenvalues --- 0.02520 0.02718 0.02905 0.03378 0.04372 Eigenvalues --- 0.04824 0.04997 0.05163 0.05442 0.05546 Eigenvalues --- 0.05616 0.06003 0.06749 0.07079 0.07287 Eigenvalues --- 0.07514 0.08542 0.08571 0.09604 0.12748 Eigenvalues --- 0.15096 0.15632 0.15840 0.15974 0.15978 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16131 0.16258 0.17372 0.17504 Eigenvalues --- 0.18765 0.19396 0.21499 0.22022 0.22102 Eigenvalues --- 0.22767 0.23060 0.23211 0.23443 0.23712 Eigenvalues --- 0.24140 0.24536 0.24874 0.24984 0.25003 Eigenvalues --- 0.25314 0.25632 0.25811 0.26671 0.27239 Eigenvalues --- 0.28464 0.29381 0.29567 0.30364 0.31289 Eigenvalues --- 0.33001 0.33239 0.34103 0.34539 0.34665 Eigenvalues --- 0.34710 0.34926 0.35000 0.35280 0.35485 Eigenvalues --- 0.35535 0.35572 0.35598 0.35618 0.35706 Eigenvalues --- 0.35958 0.35984 0.36110 0.36336 0.37751 Eigenvalues --- 0.39569 0.40477 0.41098 0.42771 0.42850 Eigenvalues --- 0.43469 0.45404 0.45920 0.46110 0.47035 Eigenvalues --- 0.47149 0.47343 0.47449 0.47879 0.48307 Eigenvalues --- 0.48621 0.49245 0.50361 0.51620 0.52202 Eigenvalues --- 0.52788 0.53844 0.55235 0.56142 0.60066 Eigenvalues --- 0.66297 0.67363 1.31115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.20023892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11274346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000194 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.427623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926436 6.673981 2 9 0 -1.988323 10.819619 2.821633 3 9 0 2.368688 9.374723 -0.053925 4 8 0 1.084356 8.418112 4.470994 5 7 0 1.125700 11.198081 5.088919 6 7 0 2.144349 10.918938 5.933746 7 7 0 2.700514 12.625100 4.565935 8 7 0 -0.492537 7.381481 6.490040 9 7 0 3.769652 4.254607 11.989592 10 6 0 3.060441 11.797941 5.581536 11 6 0 1.478425 12.214590 4.284373 12 6 0 -0.101723 10.427984 5.116295 13 6 0 -0.055009 9.191335 4.180185 14 6 0 -1.351363 8.339598 4.374188 15 6 0 -1.369575 7.118398 3.444115 16 6 0 -1.478639 7.879727 5.803597 17 6 0 -2.193962 7.228439 8.034302 18 6 0 -0.874668 7.012499 7.765517 19 6 0 2.985521 4.722295 11.278228 20 6 0 0.120905 6.429462 8.682175 21 6 0 -0.114476 6.371067 10.060129 22 6 0 0.818273 5.809764 10.914035 23 6 0 2.013890 5.301530 10.396979 24 6 0 2.264316 5.361405 9.023453 25 6 0 1.322297 5.921887 8.177764 26 6 0 0.070369 9.649149 2.730453 27 6 0 1.179534 9.294249 1.966890 28 6 0 1.284292 9.733449 0.659014 29 6 0 0.321846 10.524093 0.058196 30 6 0 -0.789952 10.885371 0.808468 31 6 0 -0.892052 10.445700 2.114861 32 1 0 4.019554 11.849446 6.077688 33 1 0 0.822144 12.620285 3.528124 34 1 0 0.911354 7.972163 5.323312 35 1 0 -2.207662 8.975390 4.141063 36 1 0 -2.744239 7.002585 8.934897 37 1 0 -1.027523 6.781831 10.475321 38 1 0 0.628965 5.770619 11.980289 39 1 0 3.191490 4.967110 8.624168 40 1 0 1.510940 5.962891 7.112288 41 1 0 1.954254 8.676505 2.399707 42 1 0 0.442372 10.846413 -0.968792 43 1 0 -1.578162 11.502483 0.394371 44 1 0 -0.929899 11.080881 4.842118 45 1 0 -0.239445 10.104761 6.147350 46 1 0 -0.487776 6.499157 3.616978 47 1 0 -2.260850 6.514990 3.627511 48 1 0 -1.377760 7.428468 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482527 3.870525 5.596293 2.848117 0.000000 6 N 5.978592 5.174369 6.187660 3.085022 1.352516 7 N 7.666103 5.318604 5.658459 4.507742 2.188592 8 N 2.551342 5.245510 7.415059 2.763646 4.375873 9 N 9.341927 12.661166 13.161481 9.004160 10.140098 10 C 7.255839 5.836454 6.173243 4.069577 2.084640 11 C 6.630236 4.012966 5.261011 3.821435 1.343503 12 C 4.118042 2.996350 5.826102 2.421318 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994436 5.875241 2.438906 3.849364 15 C 3.697654 3.803862 5.594810 2.960661 5.057231 16 C 1.734487 4.218395 7.165717 2.938474 4.278413 17 C 1.718345 6.333308 9.531198 4.985966 5.954284 18 C 2.539999 6.338485 8.788807 4.082573 5.355814 19 C 8.187284 11.551212 12.265532 7.975709 9.148895 20 C 3.984752 7.620254 9.489285 4.755734 6.054818 21 C 4.699586 8.700388 10.838918 6.071739 7.039249 22 C 6.072198 9.922832 11.636532 6.956080 7.941061 23 C 6.758094 10.190823 11.222218 6.759764 7.983338 24 C 6.291535 9.291911 9.925543 5.608979 7.130483 25 C 4.977337 7.977225 8.987642 4.475254 6.117012 26 C 5.273798 2.369921 3.620821 2.360742 3.012520 27 C 6.427628 3.618378 2.346115 2.654659 3.657122 28 C 7.590389 4.070221 1.346432 4.037484 4.668443 29 C 7.836246 3.613972 2.350146 4.948673 5.138931 30 C 6.924448 2.343768 3.605938 4.797342 4.699976 31 C 5.611087 1.356890 4.059933 3.683567 3.671842 32 H 8.044513 6.910646 6.815152 4.792798 3.126712 33 H 6.809645 3.411781 5.075091 4.314628 2.133282 34 H 4.117652 4.772267 5.745056 0.977366 3.241517 35 H 2.847756 2.278198 6.220962 3.355115 4.117048 36 H 2.453565 7.246597 10.609806 6.048825 6.882599 37 H 4.423286 8.706654 11.363202 6.571864 7.290608 38 H 6.768760 10.780704 12.682212 7.975344 8.786072 39 H 7.115192 9.734050 9.767976 5.796402 7.455901 40 H 4.919353 7.364942 7.983166 3.631324 5.625802 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867840 4.502923 2.591051 5.991666 6.106265 43 H 7.360824 2.554630 4.506214 5.763784 5.426077 44 H 4.183515 2.295839 6.145152 3.359359 2.073677 45 H 3.538818 3.824917 6.766914 2.721654 2.044321 46 H 4.193402 4.642263 5.468437 2.623610 5.181679 47 H 3.433330 4.387885 6.569906 3.940018 5.961189 48 H 4.592849 3.471634 4.882134 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447048 6.433763 0.000000 9 N 9.150311 11.239168 7.628150 0.000000 10 C 1.317543 1.358377 5.740570 9.923106 0.000000 11 C 2.200591 1.319583 5.666445 11.312889 2.087823 12 C 2.440103 3.603158 3.364683 10.017002 3.477428 13 C 3.301025 4.419554 2.966889 9.999308 4.297000 14 C 4.615758 5.900848 2.476368 10.045214 5.734269 15 C 5.743695 6.938867 3.180576 10.374880 6.789089 16 C 4.730728 6.443268 1.300710 8.885526 6.000413 17 C 6.070673 8.069041 2.302828 7.749366 7.382761 18 C 5.265939 7.383803 1.381671 6.857002 6.569270 19 C 8.226144 10.372582 6.488059 1.157424 9.084199 20 C 5.639466 7.872976 2.467409 5.383526 6.861150 21 C 6.543123 8.787677 3.729532 4.825835 7.719381 22 C 7.257094 9.502106 4.874449 3.505135 8.325931 23 C 7.175844 9.386544 5.086506 2.591364 8.153962 24 C 6.359785 8.533523 4.254307 3.505570 7.342316 25 C 5.539125 7.738079 2.876187 4.826946 6.655040 26 C 4.021796 4.375265 4.426474 11.336553 4.656878 27 C 4.393909 4.490321 5.187811 11.513525 4.782463 28 C 5.474293 5.062742 6.533738 12.828746 5.625660 29 C 6.164374 5.512893 7.204709 13.912298 6.295226 30 C 5.905906 5.415585 6.681763 13.775868 6.200039 31 C 4.901793 4.864574 5.356420 12.552746 5.428498 32 H 2.098323 2.151024 6.363310 9.627806 1.081073 33 H 3.229524 2.146008 6.160065 12.258418 3.146860 34 H 3.252137 5.042276 1.918611 8.150423 4.395660 35 H 5.092258 6.131157 3.316608 10.936795 6.147736 36 H 6.945720 8.963585 3.345303 7.701514 8.242255 37 H 6.913923 9.108398 4.065496 5.629632 8.113072 38 H 8.084693 10.307661 5.830564 3.487448 9.120566 39 H 6.615069 8.680733 4.894461 3.488268 7.478972 40 H 5.133476 7.230770 2.532492 5.639868 6.228319 41 H 4.189759 4.565178 4.939098 10.715164 4.592499 42 H 7.109642 6.236676 8.277317 14.914503 7.118040 43 H 6.699425 6.080237 7.437635 14.682642 6.964956 44 H 3.266325 3.954844 4.073388 10.943956 4.121132 45 H 2.528040 4.182864 2.756400 9.188523 3.751833 46 H 5.641805 6.970860 3.005495 9.657347 6.672813 47 H 6.642233 7.926488 3.474451 10.554652 7.748801 48 H 6.090225 6.952530 4.187055 11.338862 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898161 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976894 2.526362 1.506948 2.481668 17 C 7.239482 4.809295 4.825174 3.916770 4.664927 18 C 6.687090 4.391055 4.274784 3.672812 4.350939 19 C 10.359529 8.947367 8.921848 8.919598 9.278012 20 C 7.392647 5.362204 5.284581 4.937099 5.489393 21 C 8.369197 6.395329 6.521594 6.142876 6.775354 22 C 9.241754 7.469146 7.585670 7.340094 7.892966 23 C 9.243434 7.657804 7.619675 7.538488 7.942995 24 C 8.369149 6.821601 6.595823 6.599882 6.886306 25 C 7.401418 5.630749 5.344801 5.240322 5.575414 26 C 3.313424 2.515639 1.525462 2.537343 2.997908 27 C 3.740115 3.584093 2.536407 3.621033 3.662578 28 C 4.397383 4.719192 3.806082 4.763614 4.651698 29 C 4.696384 5.076712 4.348454 5.118538 5.091572 30 C 4.358241 4.386369 3.844265 4.417069 4.633862 31 C 3.668094 3.103795 2.557271 3.122689 3.614675 32 H 3.131557 4.464275 5.221890 6.638351 7.639453 33 H 1.080373 2.860420 3.598927 4.874857 5.922959 34 H 4.404447 2.664627 1.930538 2.481075 3.076188 35 H 4.909194 2.737898 2.163811 1.091708 2.153264 36 H 8.162308 5.770440 5.884716 4.952553 5.661432 37 H 8.609442 6.547572 6.810304 6.305183 7.047563 38 H 10.073404 8.327026 8.544632 8.268865 8.870002 39 H 8.619419 7.278156 6.937782 7.076265 7.229406 40 H 6.861626 5.149925 4.633819 4.619384 4.805004 41 H 4.036883 3.830740 2.733548 3.865124 3.816585 42 H 5.526396 6.123676 5.431264 6.168390 6.054336 43 H 4.998193 5.062706 4.689753 5.088636 5.344590 44 H 2.719632 1.089644 2.184942 2.812689 4.224807 45 H 3.297445 1.089273 2.176719 2.737930 4.183663 46 H 6.080916 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710608 3.511980 2.171149 1.091836 48 H 5.884177 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763207 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761674 10.287685 6.766973 27 C 4.877200 7.243034 6.561265 10.529263 7.377177 28 C 6.126729 8.530429 7.909935 11.864803 8.754479 29 C 6.576021 8.989377 8.553697 12.909111 9.548789 30 C 5.870222 8.219311 7.962842 12.722169 9.092857 31 C 4.531565 6.861889 6.611890 11.478687 7.764397 32 H 6.787041 7.986854 7.085071 8.883194 7.166522 33 H 5.739710 7.646865 7.230625 11.274864 8.085930 34 H 2.439525 4.188745 3.174145 7.094001 3.779775 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289962 9.773813 6.919520 42 H 7.639160 10.054636 9.629208 13.927022 10.618566 43 H 6.511067 8.775831 8.659599 13.610897 9.864586 44 H 3.387174 5.160350 5.010095 9.858278 6.122575 45 H 2.569930 3.956508 3.547401 8.105385 4.479175 46 H 2.769311 4.791208 4.198045 8.597429 5.102114 47 H 2.685091 4.464672 4.392279 9.448367 5.588354 48 H 3.436944 5.698704 5.407166 10.257769 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070350 9.025224 7.924645 6.718109 27 C 8.701722 9.608514 9.365060 8.151018 7.068816 28 C 10.081822 10.989902 10.723907 9.488891 8.429772 29 C 10.838665 11.845698 11.705921 10.526270 9.386617 30 C 10.316416 11.422375 11.444664 10.359958 9.132595 31 C 8.962954 10.091708 10.173517 9.140096 7.882069 32 H 7.934903 8.373543 8.096553 7.338465 6.842622 33 H 9.088293 10.046636 10.107700 9.217909 8.169323 34 H 5.104241 5.995066 5.838661 4.726268 3.538418 35 H 6.797005 8.065397 8.393761 7.543024 6.170854 36 H 2.929268 4.246328 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262975 9.055519 8.680458 7.413504 6.432202 42 H 11.915364 12.911650 12.743474 11.543386 10.425196 43 H 11.040864 12.198905 12.304748 11.266700 10.006843 44 H 7.076362 8.228545 8.539512 7.771678 6.543251 45 H 5.409799 6.502850 6.797638 6.086067 4.904901 46 H 6.455227 7.445002 7.325370 6.172395 4.940685 47 H 6.782788 7.941774 8.097628 7.136111 5.821985 48 H 7.837329 8.942444 8.944966 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611899 6.428151 7.187759 7.198990 33 H 3.166874 3.691571 4.096242 4.084693 3.606287 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762824 4.037548 4.989295 5.046453 4.094401 36 H 7.308998 8.318704 9.600882 10.029841 9.215971 37 H 8.331258 9.142032 10.507922 11.150866 10.504453 38 H 10.045620 10.629546 12.012691 12.838463 12.368654 39 H 8.148543 8.190937 9.476237 10.606167 10.581250 40 H 5.904593 6.138639 7.477514 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988571 4.921034 4.976222 4.040809 45 H 3.461033 4.488505 5.708019 6.129329 5.423658 46 H 3.319623 3.649007 4.727624 5.433279 5.217079 47 H 4.007773 4.724212 5.633692 5.956780 5.404699 48 H 2.671908 3.194786 3.927237 4.236245 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434503 5.026263 4.983542 0.000000 35 H 2.828097 7.126636 4.779192 3.483165 0.000000 36 H 7.861204 8.797989 8.573846 5.229435 5.211595 37 H 9.129052 8.396005 9.261337 5.631992 6.806413 38 H 11.022547 9.126277 10.880916 7.017256 8.931432 39 H 9.437232 7.384904 9.494975 5.012486 8.081793 40 H 7.130514 6.481904 7.592204 2.756286 5.633057 41 H 3.363428 5.278311 4.255397 3.182955 4.521415 42 H 3.383810 7.965876 4.849031 6.933385 6.052604 43 H 2.132515 7.984667 4.102604 6.554030 4.562912 44 H 2.800503 5.158916 2.676938 3.644981 2.560712 45 H 4.099159 4.603027 3.783540 2.559561 3.028950 46 H 4.242051 7.415977 6.260350 2.653089 3.060131 47 H 4.428566 8.596701 6.840274 3.880975 2.513987 48 H 3.069155 7.887768 5.750821 3.754154 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814552 10.098916 7.350801 5.456065 42 H 11.091103 12.233116 13.909608 11.582259 9.502340 43 H 9.723652 11.145103 13.113320 11.540807 9.239050 44 H 6.056003 7.086913 9.032299 8.286612 6.107798 45 H 4.864967 5.513099 7.318613 6.655930 4.598917 46 H 5.798735 6.885354 8.468934 6.399696 4.061974 47 H 5.351613 6.963103 8.869837 7.555827 5.164773 48 H 6.691859 8.110828 9.929631 8.105722 5.719961 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975347 4.514471 0.000000 45 H 4.571330 7.187099 6.069807 1.770076 0.000000 46 H 3.490859 6.386947 6.050406 4.763258 4.411896 47 H 4.893541 6.869835 5.982837 4.908570 4.829298 48 H 3.558077 5.131261 4.544435 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454102024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000011 -0.000016 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 708. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3145 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000012 0.000000778 0.000000254 2 9 0.000000328 0.000001126 0.000000663 3 9 -0.000000473 0.000000401 -0.000000058 4 8 -0.000000221 -0.000000017 -0.000000114 5 7 0.000000823 -0.000000191 0.000000197 6 7 0.000000712 -0.000000570 0.000000281 7 7 0.000000982 -0.000000581 0.000000253 8 7 -0.000000172 -0.000000054 -0.000000046 9 7 -0.000000482 -0.000002157 -0.000001173 10 6 0.000000963 -0.000000888 0.000000360 11 6 0.000000955 0.000000082 0.000000657 12 6 0.000000459 0.000000131 0.000000412 13 6 0.000000150 0.000000442 0.000000256 14 6 -0.000000213 0.000000579 0.000000183 15 6 -0.000000609 0.000000829 -0.000000075 16 6 -0.000000330 0.000000605 0.000000102 17 6 -0.000000089 0.000000318 0.000000105 18 6 -0.000000133 -0.000000036 -0.000000280 19 6 -0.000000383 -0.000001804 -0.000000963 20 6 -0.000000226 -0.000000512 -0.000000290 21 6 -0.000000076 -0.000000694 -0.000000301 22 6 -0.000000148 -0.000001098 -0.000000527 23 6 -0.000000393 -0.000001345 -0.000000746 24 6 -0.000000523 -0.000001176 -0.000000853 25 6 -0.000000347 -0.000000811 -0.000000595 26 6 0.000000001 0.000000501 0.000000253 27 6 -0.000000211 0.000000373 0.000000032 28 6 -0.000000108 0.000000543 0.000000059 29 6 -0.000000099 0.000000956 0.000000362 30 6 0.000000150 0.000001153 0.000000544 31 6 0.000000175 0.000000967 0.000000513 32 1 0.000001073 -0.000001172 0.000000151 33 1 0.000001000 0.000000173 0.000000703 34 1 -0.000000178 -0.000000104 -0.000000223 35 1 -0.000000052 0.000000959 0.000000375 36 1 -0.000000014 0.000000276 0.000000094 37 1 0.000000092 -0.000000475 -0.000000146 38 1 -0.000000023 -0.000001230 -0.000000522 39 1 -0.000000650 -0.000001411 -0.000000969 40 1 -0.000000565 -0.000000640 -0.000000570 41 1 -0.000000305 0.000000069 -0.000000147 42 1 -0.000000082 0.000001101 0.000000403 43 1 0.000000260 0.000001450 0.000000753 44 1 0.000000713 0.000000451 0.000000639 45 1 0.000000571 0.000000045 0.000000316 46 1 -0.000000829 0.000000564 -0.000000276 47 1 -0.000000804 0.000001069 -0.000000055 48 1 -0.000000679 0.000001026 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 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 0.000000122 RMS 0.000000035 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= -3.32D-11 DEPred=-2.43D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00281 0.00307 0.00434 0.00574 Eigenvalues --- 0.00854 0.01016 0.01296 0.01555 0.01657 Eigenvalues --- 0.01840 0.01968 0.02087 0.02126 0.02129 Eigenvalues --- 0.02177 0.02189 0.02220 0.02228 0.02234 Eigenvalues --- 0.02238 0.02240 0.02264 0.02268 0.02287 Eigenvalues --- 0.02292 0.02300 0.02310 0.02357 0.02484 Eigenvalues --- 0.02519 0.02715 0.02905 0.03392 0.04373 Eigenvalues --- 0.04825 0.04977 0.05163 0.05447 0.05545 Eigenvalues --- 0.05616 0.06000 0.06753 0.07072 0.07258 Eigenvalues --- 0.07474 0.08553 0.08566 0.09595 0.12753 Eigenvalues --- 0.15118 0.15614 0.15844 0.15975 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16126 0.16261 0.17376 0.17530 Eigenvalues --- 0.18829 0.19439 0.21418 0.22021 0.22116 Eigenvalues --- 0.22690 0.23042 0.23175 0.23438 0.23703 Eigenvalues --- 0.24140 0.24535 0.24877 0.24985 0.25003 Eigenvalues --- 0.25327 0.25586 0.25810 0.26655 0.27495 Eigenvalues --- 0.28471 0.29392 0.29551 0.30342 0.31283 Eigenvalues --- 0.33052 0.33234 0.34078 0.34531 0.34665 Eigenvalues --- 0.34710 0.34982 0.34999 0.35277 0.35484 Eigenvalues --- 0.35538 0.35572 0.35600 0.35622 0.35711 Eigenvalues --- 0.35953 0.35998 0.36110 0.36326 0.37706 Eigenvalues --- 0.39572 0.40632 0.41062 0.42767 0.42851 Eigenvalues --- 0.43464 0.45425 0.46005 0.46110 0.47051 Eigenvalues --- 0.47177 0.47328 0.47478 0.47890 0.48339 Eigenvalues --- 0.48630 0.49209 0.50458 0.51639 0.52211 Eigenvalues --- 0.52798 0.53844 0.55217 0.56131 0.60050 Eigenvalues --- 0.66239 0.67316 1.31106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.07643315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35075032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 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2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27260 D6 -0.83468 -0.00000 0.00000 0.00001 0.00001 -0.83468 D7 -2.93360 0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 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3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.410051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926468 6.673992 2 9 0 -1.988326 10.819609 2.821627 3 9 0 2.368699 9.374728 -0.053919 4 8 0 1.084361 8.418119 4.470999 5 7 0 1.125689 11.198093 5.088916 6 7 0 2.144342 10.918958 5.933741 7 7 0 2.700490 12.625126 4.565930 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769640 4.254569 11.989583 10 6 0 3.060425 11.797968 5.581531 11 6 0 1.478403 12.214608 4.284372 12 6 0 -0.101728 10.427986 5.116295 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351358 8.339594 4.374187 15 6 0 -1.369558 7.118389 3.444120 16 6 0 -1.478635 7.879730 5.803599 17 6 0 -2.193953 7.228468 8.034313 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985512 4.722265 11.278221 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114464 6.371084 10.060132 22 6 0 0.818282 5.809771 10.914036 23 6 0 2.013884 5.301510 10.396974 24 6 0 2.264299 5.361366 9.023446 25 6 0 1.322283 5.921857 8.177759 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179541 9.294252 1.966894 28 6 0 1.284300 9.733450 0.659017 29 6 0 0.321851 10.524088 0.058196 30 6 0 -0.789950 10.885362 0.808465 31 6 0 -0.892052 10.445693 2.114858 32 1 0 4.019540 11.849481 6.077680 33 1 0 0.822117 12.620298 3.528125 34 1 0 0.911357 7.972165 5.323313 35 1 0 -2.207659 8.975380 4.141055 36 1 0 -2.744228 7.002628 8.934913 37 1 0 -1.027500 6.781869 10.475328 38 1 0 0.628982 5.770641 11.980292 39 1 0 3.191462 4.967048 8.624156 40 1 0 1.510918 5.962846 7.112280 41 1 0 1.954263 8.676513 2.399714 42 1 0 0.442377 10.846406 -0.968793 43 1 0 -1.578163 11.502469 0.394365 44 1 0 -0.929910 11.080877 4.842118 45 1 0 -0.239447 10.104764 6.147350 46 1 0 -0.487757 6.499153 3.616991 47 1 0 -2.260831 6.514978 3.627513 48 1 0 -1.377738 7.428454 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482503 3.870522 5.596292 2.848119 0.000000 6 N 5.978572 5.174366 6.187654 3.085023 1.352516 7 N 7.666078 5.318598 5.658461 4.507748 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375886 9 N 9.341927 12.661174 13.161481 9.004164 10.140128 10 C 7.255818 5.836449 6.173238 4.069581 2.084640 11 C 6.630209 4.012961 5.261018 3.821443 1.343503 12 C 4.118017 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697671 3.803866 5.594810 2.960658 5.057232 16 C 1.734486 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333298 9.531197 4.985962 5.954268 18 C 2.539999 6.338482 8.788806 4.082572 5.355815 19 C 8.187284 11.551218 12.265531 7.975712 9.148923 20 C 3.984752 7.620255 9.489284 4.755735 6.054829 21 C 4.699586 8.700384 10.838912 6.071733 7.039246 22 C 6.072199 9.922832 11.636526 6.956076 7.941066 23 C 6.758094 10.190828 11.222217 6.759766 7.983361 24 C 6.291535 9.291921 9.925549 5.608990 7.130522 25 C 4.977336 7.977233 8.987648 4.475265 6.117047 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948672 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671839 32 H 8.044494 6.910641 6.815144 4.792801 3.126712 33 H 6.809616 3.411775 5.075104 4.314637 2.133282 34 H 4.117647 4.772266 5.745055 0.977366 3.241526 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453566 7.246585 10.609805 6.048820 6.882577 37 H 4.423287 8.706645 11.363191 6.571851 7.290589 38 H 6.768761 10.780701 12.682203 7.975336 8.786069 39 H 7.115191 9.734064 9.767987 5.796419 7.455954 40 H 4.919352 7.364954 7.983178 3.631347 5.625852 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506213 5.763783 5.426074 44 H 4.183482 2.295842 6.145156 3.359359 2.073677 45 H 3.538793 3.824920 6.766913 2.721652 2.044321 46 H 4.193418 4.642267 5.468441 2.623608 5.181680 47 H 3.433358 4.387888 6.569906 3.940016 5.961190 48 H 4.592864 3.471640 4.882131 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447065 6.433778 0.000000 9 N 9.150349 11.239213 7.628150 0.000000 10 C 1.317543 1.358377 5.740588 9.923154 0.000000 11 C 2.200591 1.319582 5.666458 11.312924 2.087823 12 C 2.440102 3.603158 3.364690 10.017018 3.477428 13 C 3.301025 4.419555 2.966892 9.999313 4.297000 14 C 4.615760 5.900850 2.476366 10.045212 5.734271 15 C 5.743695 6.938869 3.180565 10.374862 6.789089 16 C 4.730730 6.443268 1.300711 8.885526 6.000415 17 C 6.070661 8.069026 2.302828 7.749366 7.382748 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226180 10.372623 6.488059 1.157424 9.084243 20 C 5.639483 7.872992 2.467409 5.383526 6.861170 21 C 6.543124 8.787677 3.729531 4.825835 7.719383 22 C 7.257104 9.502116 4.874449 3.505135 8.325943 23 C 7.175876 9.386578 5.086506 2.591364 8.154000 24 C 6.359835 8.533576 4.254308 3.505570 7.342374 25 C 5.539171 7.738125 2.876188 4.826946 6.655090 26 C 4.021792 4.375264 4.426475 11.336557 4.656874 27 C 4.393904 4.490323 5.187812 11.513527 4.782459 28 C 5.474287 5.062742 6.533739 12.828748 5.625655 29 C 6.164368 5.512890 7.204709 13.912300 6.295220 30 C 5.905900 5.415579 6.681763 13.775873 6.200032 31 C 4.901789 4.864570 5.356421 12.552751 5.428493 32 H 2.098323 2.151024 6.363329 9.627862 1.081073 33 H 3.229524 2.146008 6.160075 12.258449 3.146860 34 H 3.252148 5.042289 1.918613 8.150426 4.395673 35 H 5.092262 6.131158 3.316610 10.936797 6.147738 36 H 6.945702 8.963562 3.345303 7.701513 8.242236 37 H 6.913906 9.108378 4.065495 5.629633 8.113053 38 H 8.084693 10.307660 5.830564 3.487448 9.120566 39 H 6.615136 8.680807 4.894462 3.488268 7.479051 40 H 5.133539 7.230833 2.532493 5.639868 6.228388 41 H 4.189754 4.565183 4.939099 10.715165 4.592497 42 H 7.109636 6.236672 8.277316 14.914506 7.118033 43 H 6.699420 6.080230 7.437635 14.682647 6.964949 44 H 3.266325 3.954844 4.073392 10.943971 4.121131 45 H 2.528040 4.182863 2.756410 9.188538 3.751833 46 H 5.641804 6.970865 3.005480 9.657322 6.672815 47 H 6.642234 7.926490 3.474439 10.554631 7.748803 48 H 6.090222 6.952530 4.187045 11.338842 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506947 2.481668 17 C 7.239465 4.809278 4.825167 3.916770 4.664935 18 C 6.687091 4.391051 4.274782 3.672810 4.350935 19 C 10.359561 8.947382 8.921853 8.919596 9.277995 20 C 7.392659 5.362209 5.284583 4.937097 5.489383 21 C 8.369194 6.395323 6.521589 6.142874 6.775348 22 C 9.241760 7.469145 7.585667 7.340092 7.892957 23 C 9.243461 7.657816 7.619679 7.538486 7.942979 24 C 8.369193 6.821624 6.595833 6.599880 6.886285 25 C 7.401456 5.630770 5.344812 5.240321 5.575396 26 C 3.313426 2.515639 1.525462 2.537343 2.997909 27 C 3.740120 3.584094 2.536407 3.621033 3.662578 28 C 4.397388 4.719192 3.806082 4.763614 4.651699 29 C 4.696385 5.076713 4.348454 5.118537 5.091574 30 C 4.358239 4.386370 3.844265 4.417069 4.633865 31 C 3.668093 3.103795 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598931 4.874858 5.922963 34 H 4.404460 2.664631 1.930538 2.481072 3.076178 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162284 5.770418 5.884708 4.952553 5.661442 37 H 8.609421 6.547554 6.810293 6.305181 7.047562 38 H 10.073401 8.327020 8.544627 8.268862 8.869995 39 H 8.619479 7.278189 6.937798 7.076264 7.229381 40 H 6.861680 5.149957 4.633837 4.619383 4.804979 41 H 4.036891 3.830739 2.733548 3.865124 3.816584 42 H 5.526397 6.123676 5.431264 6.168389 6.054338 43 H 4.998189 5.062707 4.689753 5.088635 5.344593 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877200 7.243031 6.561264 10.529264 7.377177 28 C 6.126729 8.530426 7.909933 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909113 9.548789 30 C 5.870219 8.219305 7.962840 12.722173 9.092857 31 C 4.531562 6.861882 6.611888 11.478691 7.764397 32 H 6.787044 7.986843 7.085080 8.883246 7.166545 33 H 5.739706 7.646845 7.230623 11.274892 8.085939 34 H 2.439524 4.188741 3.174144 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773813 6.919520 42 H 7.639158 10.054632 9.629206 13.927023 10.618566 43 H 6.511064 8.775824 8.659597 13.610901 9.864586 44 H 3.387165 5.160326 5.010087 9.858291 6.122576 45 H 2.569928 3.956488 3.547398 8.105399 4.479179 46 H 2.769311 4.791214 4.198038 8.597405 5.102099 47 H 2.685093 4.464686 4.392277 9.448347 5.588344 48 H 3.436944 5.698711 5.407162 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031441 9.070347 9.025227 7.924654 6.718118 27 C 8.701716 9.608510 9.365061 8.151026 7.068823 28 C 10.081816 10.989897 10.723907 9.488898 8.429778 29 C 10.838660 11.845694 11.705923 10.526277 9.386623 30 C 10.316411 11.422373 11.444667 10.359966 9.132602 31 C 8.962950 10.091706 10.173521 9.140105 7.882077 32 H 7.934907 8.373559 8.096597 7.338532 6.842679 33 H 9.088288 10.046639 10.107723 9.217947 8.169356 34 H 5.104236 5.995063 5.838664 4.726278 3.538429 35 H 6.797006 8.065399 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680459 7.413511 6.432210 42 H 11.915358 12.911646 12.743475 11.543392 10.425201 43 H 11.040860 12.198903 12.304751 11.266708 10.006850 44 H 7.076353 8.228542 8.539522 7.771698 6.543268 45 H 5.409792 6.502848 6.797650 6.086090 4.904923 46 H 6.455216 7.444988 7.325348 6.172368 4.940659 47 H 6.782786 7.941767 8.097610 7.136085 5.821961 48 H 7.837323 8.942434 8.944949 7.838054 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611894 6.428144 7.187751 7.198983 33 H 3.166880 3.691582 4.096253 4.084700 3.606288 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215964 37 H 8.331247 9.142021 10.507912 11.150856 10.504443 38 H 10.045614 10.629538 12.012683 12.838456 12.368648 39 H 8.148557 8.190950 9.476249 10.606179 10.581262 40 H 5.904608 6.138654 7.477527 8.484039 8.322455 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319628 3.649011 4.727629 5.433285 5.217085 47 H 4.007774 4.724212 5.633692 5.956781 5.404700 48 H 2.671909 3.194784 3.927235 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026276 4.983554 0.000000 35 H 2.828095 7.126638 4.779190 3.483164 0.000000 36 H 7.861196 8.797972 8.573820 5.229431 5.211595 37 H 9.129042 8.395988 9.261315 5.631982 6.806414 38 H 11.022542 9.126281 10.880911 7.017250 8.931434 39 H 9.437245 7.384994 9.495028 5.012501 8.081796 40 H 7.130526 6.481979 7.592251 2.756309 5.633058 41 H 3.363428 5.278307 4.255409 3.182953 4.521414 42 H 3.383810 7.965867 4.849038 6.933383 6.052600 43 H 2.132515 7.984658 4.102602 6.554029 4.562909 44 H 2.800507 5.158916 2.676937 3.644983 2.560713 45 H 4.099161 4.603027 3.783540 2.559563 3.028958 46 H 4.242056 7.415978 6.260358 2.653077 3.060131 47 H 4.428567 8.596703 6.840276 3.880967 2.513987 48 H 3.069159 7.887765 5.750826 3.754144 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098907 7.350814 5.456081 42 H 11.091098 12.233106 13.909601 11.582270 9.502351 43 H 9.723643 11.145094 13.113316 11.540820 9.239060 44 H 6.055975 7.086893 9.032290 8.286641 6.107824 45 H 4.864944 5.513080 7.318606 6.655961 4.598950 46 H 5.798744 6.885349 8.468921 6.399664 4.061942 47 H 5.351632 6.963110 8.869834 7.555794 5.164740 48 H 6.691869 8.110827 9.929623 8.105697 5.719937 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490862 6.386953 6.050411 4.763258 4.411893 47 H 4.893541 6.869835 5.982838 4.908569 4.829300 48 H 3.558073 5.131263 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452447972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3572 3422. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000177 0.000000686 0.000000288 2 9 0.000000351 0.000001171 0.000000686 3 9 -0.000000408 0.000000373 -0.000000092 4 8 -0.000000092 -0.000000023 -0.000000112 5 7 0.000000657 -0.000000163 0.000000645 6 7 0.000000664 -0.000000597 -0.000000014 7 7 0.000001218 -0.000000395 0.000000681 8 7 -0.000000216 0.000000160 -0.000000044 9 7 -0.000000539 -0.000002083 -0.000001225 10 6 0.000001023 -0.000000787 0.000000160 11 6 0.000000907 -0.000000470 0.000000383 12 6 0.000000644 0.000000369 0.000000401 13 6 -0.000000066 0.000000245 0.000000135 14 6 -0.000000160 0.000000775 0.000000086 15 6 -0.000000689 0.000000835 -0.000000048 16 6 0.000000052 0.000000407 0.000000217 17 6 -0.000000039 0.000000195 0.000000083 18 6 -0.000000103 -0.000000018 -0.000000193 19 6 -0.000000184 -0.000001955 -0.000000782 20 6 -0.000000259 -0.000000524 -0.000000352 21 6 -0.000000107 -0.000000678 -0.000000407 22 6 -0.000000340 -0.000001059 -0.000000501 23 6 -0.000000343 -0.000001344 -0.000000854 24 6 -0.000000448 -0.000001141 -0.000000912 25 6 -0.000000554 -0.000000700 -0.000000559 26 6 0.000000062 0.000000572 0.000000190 27 6 -0.000000222 0.000000351 0.000000075 28 6 -0.000000243 0.000000578 0.000000073 29 6 -0.000000029 0.000000955 0.000000373 30 6 0.000000107 0.000001157 0.000000576 31 6 0.000000161 0.000000946 0.000000437 32 1 0.000001029 -0.000001196 0.000000145 33 1 0.000000927 0.000000258 0.000000618 34 1 -0.000000179 -0.000000168 -0.000000106 35 1 -0.000000015 0.000000970 0.000000397 36 1 -0.000000058 0.000000254 0.000000084 37 1 0.000000081 -0.000000548 -0.000000145 38 1 -0.000000042 -0.000001289 -0.000000486 39 1 -0.000000614 -0.000001345 -0.000000953 40 1 -0.000000509 -0.000000598 -0.000000588 41 1 -0.000000331 0.000000060 -0.000000169 42 1 -0.000000083 0.000001109 0.000000390 43 1 0.000000276 0.000001466 0.000000755 44 1 0.000000634 0.000000485 0.000000604 45 1 0.000000531 0.000000001 0.000000339 46 1 -0.000000792 0.000000572 -0.000000247 47 1 -0.000000800 0.000001088 -0.000000037 48 1 -0.000000683 0.000001046 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 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 0.000000515 RMS 0.000000096 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= 2.46D-11 DEPred=-7.41D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 0 Eigenvalues --- 0.00189 0.00292 0.00316 0.00439 0.00728 Eigenvalues --- 0.00857 0.01030 0.01309 0.01655 0.01660 Eigenvalues --- 0.01847 0.01965 0.02081 0.02126 0.02130 Eigenvalues --- 0.02178 0.02190 0.02220 0.02229 0.02235 Eigenvalues --- 0.02238 0.02239 0.02264 0.02266 0.02285 Eigenvalues --- 0.02298 0.02305 0.02333 0.02371 0.02500 Eigenvalues --- 0.02524 0.02676 0.02909 0.03362 0.04381 Eigenvalues --- 0.04827 0.05034 0.05169 0.05435 0.05550 Eigenvalues --- 0.05617 0.05997 0.06746 0.07105 0.07471 Eigenvalues --- 0.07798 0.08403 0.08566 0.09613 0.12743 Eigenvalues --- 0.15179 0.15545 0.15843 0.15975 0.15978 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16131 0.16267 0.17362 0.17614 Eigenvalues --- 0.18702 0.19433 0.21536 0.22013 0.22037 Eigenvalues --- 0.22905 0.23110 0.23141 0.23466 0.23707 Eigenvalues --- 0.24141 0.24543 0.24893 0.24985 0.25004 Eigenvalues --- 0.25334 0.25639 0.25815 0.26435 0.27519 Eigenvalues --- 0.28530 0.29491 0.29553 0.30399 0.31380 Eigenvalues --- 0.32845 0.33150 0.34128 0.34550 0.34676 Eigenvalues --- 0.34706 0.34873 0.34998 0.35198 0.35489 Eigenvalues --- 0.35533 0.35574 0.35597 0.35620 0.35707 Eigenvalues --- 0.35927 0.35986 0.36104 0.36347 0.37736 Eigenvalues --- 0.39374 0.40494 0.41125 0.42794 0.42890 Eigenvalues --- 0.43476 0.45454 0.45927 0.46110 0.47050 Eigenvalues --- 0.47102 0.47359 0.47460 0.47968 0.48377 Eigenvalues --- 0.48619 0.49286 0.50170 0.51645 0.52255 Eigenvalues --- 0.52801 0.53855 0.55088 0.56113 0.60079 Eigenvalues --- 0.66278 0.67390 1.31057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.02692857D-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= 1.88832140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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 0.000315 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.368458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978223 7.926365 6.673951 2 9 0 -1.988312 10.819645 2.821658 3 9 0 2.368659 9.374722 -0.053947 4 8 0 1.084347 8.418086 4.470976 5 7 0 1.125723 11.198048 5.088931 6 7 0 2.144369 10.918885 5.933755 7 7 0 2.700560 12.625044 4.565950 8 7 0 -0.492539 7.381485 6.490036 9 7 0 3.769674 4.254707 11.989627 10 6 0 3.060474 11.797874 5.581548 11 6 0 1.478463 12.214555 4.284388 12 6 0 -0.101709 10.427965 5.116300 13 6 0 -0.055011 9.191324 4.180179 14 6 0 -1.351373 8.339601 4.374182 15 6 0 -1.369610 7.118415 3.444092 16 6 0 -1.478645 7.879708 5.803586 17 6 0 -2.193979 7.228375 8.034275 18 6 0 -0.874675 7.012478 7.765505 19 6 0 2.985539 4.722373 11.278255 20 6 0 0.120904 6.429466 8.682172 21 6 0 -0.114496 6.371051 10.060122 22 6 0 0.818259 5.809772 10.914037 23 6 0 2.013901 5.301583 10.396995 24 6 0 2.264345 5.361476 9.023474 25 6 0 1.322319 5.921934 8.177775 26 6 0 0.070363 9.649150 2.730451 27 6 0 1.179519 9.294243 1.966876 28 6 0 1.284273 9.733455 0.659004 29 6 0 0.321833 10.524118 0.058201 30 6 0 -0.789955 10.885402 0.808485 31 6 0 -0.892052 10.445719 2.114874 32 1 0 4.019588 11.849364 6.077699 33 1 0 0.822187 12.620264 3.528143 34 1 0 0.911349 7.972146 5.323299 35 1 0 -2.207665 8.975408 4.141073 36 1 0 -2.744260 7.002499 8.934862 37 1 0 -1.027563 6.781781 10.475304 38 1 0 0.628937 5.770613 11.980288 39 1 0 3.191537 4.967215 8.624199 40 1 0 1.510978 5.962951 7.112302 41 1 0 1.954234 8.676485 2.399681 42 1 0 0.442354 10.846446 -0.968785 43 1 0 -1.578161 11.502528 0.394399 44 1 0 -0.929877 11.080875 4.842128 45 1 0 -0.239435 10.104735 6.147352 46 1 0 -0.487818 6.499159 3.616939 47 1 0 -2.260892 6.515017 3.627486 48 1 0 -1.377799 7.428500 2.397882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918451 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647512 4.234262 4.799951 0.000000 5 N 5.482570 3.870521 5.596302 2.848118 0.000000 6 N 5.978630 5.174365 6.187674 3.085023 1.352516 7 N 7.666148 5.318603 5.658462 4.507734 2.188592 8 N 2.551342 5.245501 7.415063 2.763641 4.375845 9 N 9.341927 12.661141 13.161500 9.004156 10.140024 10 C 7.255880 5.836452 6.173254 4.069572 2.084640 11 C 6.630282 4.012964 5.261012 3.821429 1.343503 12 C 4.118084 2.996343 5.826104 2.421319 1.449264 13 C 4.045268 2.869610 4.882174 1.407337 2.499381 14 C 2.847164 2.994436 5.875239 2.438905 3.849362 15 C 3.697623 3.803856 5.594805 2.960665 5.057232 16 C 1.734488 4.218399 7.165717 2.938474 4.278416 17 C 1.718345 6.333317 9.531201 4.985974 5.954308 18 C 2.539999 6.338481 8.788813 4.082576 5.355804 19 C 8.187285 11.551189 12.265549 7.975705 9.148826 20 C 3.984752 7.620243 9.489294 4.755734 6.054785 21 C 4.699583 8.700376 10.838933 6.071748 7.039232 22 C 6.072196 9.922816 11.636549 6.956087 7.941027 23 C 6.758094 10.190803 11.222232 6.759761 7.983277 24 C 6.291536 9.291890 9.925552 5.608965 7.130404 25 C 4.977338 7.977208 8.987648 4.475239 6.116943 26 C 5.273809 2.369921 3.620821 2.360743 3.012523 27 C 6.427633 3.618377 2.346115 2.654661 3.657129 28 C 7.590391 4.070220 1.346433 4.037486 4.668450 29 C 7.836252 3.613973 2.350146 4.948675 5.138936 30 C 6.924458 2.343768 3.605938 4.797343 4.699978 31 C 5.611100 1.356890 4.059933 3.683567 3.671843 32 H 8.044551 6.910644 6.815166 4.792794 3.126712 33 H 6.809693 3.411782 5.075085 4.314623 2.133282 34 H 4.117661 4.772263 5.745062 0.977366 3.241502 35 H 2.847757 2.278198 6.220964 3.355114 4.117043 36 H 2.453565 7.246608 10.609810 6.048834 6.882630 37 H 4.423283 8.706646 11.363220 6.571880 7.290615 38 H 6.768758 10.780688 12.682233 7.975355 8.786049 39 H 7.115193 9.734026 9.767981 5.796380 7.455803 40 H 4.919356 7.364926 7.983164 3.631295 5.625717 41 H 6.569719 4.507202 2.584487 2.261357 3.778462 42 H 8.867843 4.502923 2.591052 5.991668 6.106270 43 H 7.360835 2.554630 4.506214 5.763784 5.426078 44 H 4.183567 2.295828 6.145148 3.359360 2.073676 45 H 3.538865 3.824907 6.766918 2.721658 2.044321 46 H 4.193371 4.642258 5.468430 2.623616 5.181683 47 H 3.433281 4.387879 6.569901 3.940021 5.961188 48 H 4.592820 3.471625 4.882130 3.367367 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447013 6.433731 0.000000 9 N 9.150217 11.239063 7.628152 0.000000 10 C 1.317543 1.358377 5.740535 9.922995 0.000000 11 C 2.200591 1.319583 5.666418 11.312804 2.087823 12 C 2.440102 3.603158 3.364660 10.016953 3.477428 13 C 3.301025 4.419550 2.966882 9.999295 4.296997 14 C 4.615754 5.900843 2.476372 10.045222 5.734263 15 C 5.743696 6.938862 3.180603 10.374933 6.789087 16 C 4.730726 6.443268 1.300710 8.885528 6.000410 17 C 6.070692 8.069066 2.302828 7.749366 7.382782 18 C 5.265923 7.383790 1.381671 6.857003 6.569253 19 C 8.226057 10.372486 6.488061 1.157424 9.084097 20 C 5.639423 7.872935 2.467410 5.383527 6.861104 21 C 6.543101 8.787656 3.729532 4.825835 7.719357 22 C 7.257052 9.502063 4.874450 3.505135 8.325883 23 C 7.175766 9.386462 5.086508 2.591364 8.153873 24 C 6.359681 8.533418 4.254309 3.505570 7.342200 25 C 5.539035 7.737992 2.876189 4.826946 6.654942 26 C 4.021801 4.375264 4.426470 11.336545 4.656880 27 C 4.393919 4.490321 5.187812 11.513530 4.782469 28 C 5.474304 5.062744 6.533740 12.828754 5.625669 29 C 6.164383 5.512897 7.204710 13.912299 6.295234 30 C 5.905910 5.415588 6.681760 13.775859 6.200044 31 C 4.901795 4.864575 5.356415 12.552732 5.428500 32 H 2.098323 2.151023 6.363274 9.627677 1.081073 33 H 3.229524 2.146008 6.160043 12.258342 3.146859 34 H 3.252117 5.042253 1.918608 8.150418 4.395638 35 H 5.092250 6.131153 3.316606 10.936791 6.147729 36 H 6.945748 8.963619 3.345303 7.701512 8.242286 37 H 6.913931 9.108407 4.065496 5.629632 8.113081 38 H 8.084665 10.307631 5.830565 3.487447 9.120533 39 H 6.614940 8.680599 4.894463 3.488269 7.478824 40 H 5.133365 7.230663 2.532495 5.639868 6.228200 41 H 4.189772 4.565177 4.939102 10.715177 4.592506 42 H 7.109652 6.236681 8.277318 14.914507 7.118049 43 H 6.699427 6.080240 7.437631 14.682628 6.964960 44 H 3.266325 3.954846 4.073371 10.943907 4.121132 45 H 2.528040 4.182865 2.756372 9.188469 3.751833 46 H 5.641810 6.970857 3.005529 9.657417 6.672814 47 H 6.642232 7.926484 3.474483 10.554721 7.748798 48 H 6.090226 6.952524 4.187078 11.338916 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799094 2.544340 1.563210 0.000000 15 C 5.898157 3.918798 2.562606 1.535154 0.000000 16 C 5.462906 2.976899 2.526365 1.506948 2.481666 17 C 7.239507 4.809319 4.825185 3.916770 4.664918 18 C 6.687080 4.391050 4.274785 3.672815 4.350954 19 C 10.359452 8.947322 8.921836 8.919605 9.278063 20 C 7.392613 5.362182 5.284577 4.937103 5.489423 21 C 8.369179 6.395317 6.521596 6.142879 6.775376 22 C 9.241718 7.469123 7.585667 7.340098 7.892997 23 C 9.243367 7.657763 7.619665 7.538494 7.943040 24 C 8.369064 6.821548 6.595806 6.599890 6.886361 25 C 7.401346 5.630702 5.344785 5.240330 5.575464 26 C 3.313422 2.515639 1.525462 2.537342 2.997903 27 C 3.740114 3.584095 2.536407 3.621032 3.662574 28 C 4.397383 4.719193 3.806082 4.763613 4.651692 29 C 4.696385 5.076712 4.348454 5.118537 5.091566 30 C 4.358242 4.386366 3.844264 4.417069 4.633856 31 C 3.668094 3.103791 2.557270 3.122689 3.614669 32 H 3.131557 4.464275 5.221888 6.638345 7.639451 33 H 1.080373 2.860420 3.598925 4.874857 5.922954 34 H 4.404428 2.664617 1.930536 2.481079 3.076207 35 H 4.909191 2.737890 2.163809 1.091708 2.153263 36 H 8.162342 5.770469 5.884728 4.952552 5.661418 37 H 8.609450 6.547578 6.810312 6.305183 7.047572 38 H 10.073379 8.327010 8.544633 8.268868 8.870029 39 H 8.619311 7.278091 6.937758 7.076274 7.229470 40 H 6.861538 5.149867 4.633795 4.619395 4.805064 41 H 4.036882 3.830744 2.733550 3.865124 3.816584 42 H 5.526398 6.123675 5.431264 6.168390 6.054330 43 H 4.998194 5.062701 4.689752 5.088636 5.344583 44 H 2.719633 1.089644 2.184942 2.812688 4.224803 45 H 3.297446 1.089273 2.176719 2.737926 4.183661 46 H 6.080913 4.222876 2.784298 2.169417 1.091289 47 H 6.848286 4.710605 3.511980 2.171149 1.091836 48 H 5.884170 4.244407 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717526 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753896 2.487174 3.717287 1.398357 26 C 3.869691 6.254434 5.761675 10.287679 6.766971 27 C 4.877200 7.243040 6.561270 10.529268 7.377181 28 C 6.126729 8.530433 7.909939 11.864811 8.754484 29 C 6.576022 8.989382 8.553700 12.909113 9.548792 30 C 5.870224 8.219317 7.962842 12.722161 9.092854 31 C 4.531567 6.861897 6.611890 11.478674 7.764392 32 H 6.787037 7.986873 7.085052 8.883076 7.166472 33 H 5.739716 7.646892 7.230619 11.274796 8.085901 34 H 2.439527 4.188753 3.174148 7.093997 3.779774 35 H 2.120372 4.267239 4.332028 9.797808 5.703125 36 H 3.489437 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742006 2.723895 4.581580 2.158339 38 H 6.858705 5.066058 4.644079 2.673056 3.401434 39 H 6.184584 5.870659 4.631904 2.673275 3.401518 40 H 3.784777 4.022193 2.686916 4.590047 2.148123 41 H 4.899600 7.145162 6.289969 9.773826 6.919529 42 H 7.639161 10.054640 9.629211 13.927026 10.618569 43 H 6.511069 8.775837 8.659598 13.610884 9.864581 44 H 3.387184 5.160379 5.010093 9.858233 6.122555 45 H 2.569934 3.956534 3.547394 8.105334 4.479147 46 H 2.769310 4.791200 4.198065 8.597496 5.102154 47 H 2.685089 4.464655 4.392296 9.448432 5.588391 48 H 3.436943 5.698695 5.407179 10.257820 6.537314 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070350 9.025219 7.924634 6.718100 27 C 8.701732 9.608524 9.365065 8.151016 7.068813 28 C 10.081832 10.989912 10.723914 9.488893 8.429772 29 C 10.838670 11.845703 11.705923 10.526269 9.386615 30 C 10.316414 11.422371 11.444657 10.359949 9.132588 31 C 8.962950 10.091702 10.173507 9.140083 7.882058 32 H 7.934876 8.373491 8.096452 7.338334 6.842515 33 H 9.088278 10.046604 10.107642 9.217835 8.169262 34 H 5.104249 5.995072 5.838658 4.726255 3.538403 35 H 6.796997 8.065389 8.393758 7.543024 6.170855 36 H 2.929265 4.246325 5.260327 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140540 1.082824 41 H 8.262991 9.055537 8.680470 7.413507 6.432203 42 H 11.915369 12.911656 12.743478 11.543387 10.425196 43 H 11.040859 12.198897 12.304737 11.266689 10.006835 44 H 7.076351 8.228523 8.539473 7.771629 6.543210 45 H 5.409785 6.502823 6.797592 6.086008 4.904846 46 H 6.455260 7.445047 7.325431 6.172466 4.940749 47 H 6.782812 7.941811 8.097686 7.136183 5.822051 48 H 7.837350 8.942475 8.945011 7.838129 6.554963 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377340 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625068 5.611907 6.428163 7.187769 7.198996 33 H 3.166871 3.691566 4.096236 4.084689 3.606285 34 H 3.200384 3.617379 4.999693 5.880590 5.636049 35 H 2.762824 4.037549 4.989296 5.046455 4.094402 36 H 7.309007 8.318711 9.600886 10.029847 9.215978 37 H 8.331266 9.142046 10.507935 11.150874 10.504454 38 H 10.045623 10.629559 12.012704 12.838469 12.368651 39 H 8.148528 8.190930 9.476235 10.606163 10.581239 40 H 5.904578 6.138629 7.477509 8.484023 8.322435 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401596 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740346 3.988568 4.921029 4.976215 4.040800 45 H 3.461033 4.488508 5.708021 6.129329 5.423654 46 H 3.319619 3.649002 4.727617 5.433272 5.217072 47 H 4.007769 4.724209 5.633686 5.956774 5.404692 48 H 2.671902 3.194782 3.927230 4.236237 3.849924 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026240 4.983527 0.000000 35 H 2.828098 7.126628 4.779191 3.483165 0.000000 36 H 7.861213 8.798018 8.573882 5.229444 5.211594 37 H 9.129052 8.396014 9.261345 5.632007 6.806403 38 H 11.022542 9.126242 10.880893 7.017265 8.931423 39 H 9.437215 7.384734 9.494882 5.012466 8.081795 40 H 7.130501 6.481773 7.592130 2.756256 5.633063 41 H 3.363428 5.278320 4.255391 3.182961 4.521417 42 H 3.383810 7.965888 4.849027 6.933388 6.052606 43 H 2.132516 7.984672 4.102603 6.554030 4.562913 44 H 2.800495 5.158917 2.676940 3.644974 2.560705 45 H 4.099154 4.603027 3.783542 2.559552 3.028938 46 H 4.242045 7.415979 6.260346 2.653115 3.060131 47 H 4.428559 8.596699 6.840270 3.880994 2.513987 48 H 3.069146 7.887768 5.750813 3.754172 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282721 4.951772 4.298337 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221111 8.814573 10.098938 7.350798 5.456055 42 H 11.091107 12.233124 13.909615 11.582258 9.502339 43 H 9.723659 11.145100 13.113312 11.540795 9.239042 44 H 6.056039 7.086919 9.032282 8.286553 6.107749 45 H 4.865000 5.513105 7.318594 6.655859 4.598852 46 H 5.798723 6.885373 8.468974 6.399778 4.062051 47 H 5.351590 6.963108 8.869867 7.555913 5.164854 48 H 6.691846 8.110836 9.929657 8.105787 5.720019 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975340 4.514460 0.000000 45 H 4.571337 7.187098 6.069801 1.770076 0.000000 46 H 3.490857 6.386939 6.050398 4.763258 4.411901 47 H 4.893540 6.869827 5.982829 4.908565 4.829295 48 H 3.558077 5.131253 4.544424 4.417558 4.745170 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724525 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 3121.4460993769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000060 -0.000029 0.000027 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000033 0.000000747 0.000000188 2 9 -0.000000016 0.000001188 0.000000601 3 9 -0.000000806 0.000000491 0.000000156 4 8 -0.000000451 0.000000416 -0.000000371 5 7 0.000000753 -0.000001055 0.000000331 6 7 0.000000525 -0.000000283 0.000000115 7 7 0.000000779 -0.000000609 0.000000562 8 7 0.000000175 -0.000000528 -0.000000133 9 7 -0.000000323 -0.000002293 -0.000001006 10 6 0.000001314 -0.000000782 0.000000246 11 6 0.000001160 0.000000452 0.000000437 12 6 0.000000671 0.000000925 0.000000587 13 6 0.000000488 -0.000000125 0.000000694 14 6 -0.000000478 0.000000320 -0.000000009 15 6 -0.000000674 0.000000612 -0.000000230 16 6 -0.000000932 0.000001486 0.000000314 17 6 -0.000000017 0.000000439 0.000000154 18 6 -0.000000125 0.000000081 -0.000000397 19 6 -0.000000739 -0.000001520 -0.000001350 20 6 -0.000000305 -0.000000532 -0.000000320 21 6 -0.000000049 -0.000000651 -0.000000067 22 6 -0.000000322 -0.000001046 -0.000000453 23 6 -0.000000134 -0.000001496 -0.000000696 24 6 -0.000000480 -0.000001208 -0.000000859 25 6 -0.000000197 -0.000000945 -0.000000643 26 6 0.000000274 0.000000478 0.000000168 27 6 -0.000000500 0.000000418 0.000000233 28 6 0.000000458 0.000000471 -0.000000394 29 6 -0.000000280 0.000000912 0.000000596 30 6 0.000000005 0.000001215 0.000000553 31 6 0.000000500 0.000000995 0.000000242 32 1 0.000001037 -0.000001262 0.000000153 33 1 0.000000973 0.000000092 0.000000664 34 1 -0.000000139 -0.000000130 -0.000000191 35 1 -0.000000034 0.000000725 0.000000498 36 1 -0.000000052 0.000000198 0.000000031 37 1 0.000000106 -0.000000490 -0.000000144 38 1 -0.000000054 -0.000001232 -0.000000532 39 1 -0.000000634 -0.000001399 -0.000000994 40 1 -0.000000544 -0.000000627 -0.000000572 41 1 -0.000000278 0.000000018 -0.000000028 42 1 -0.000000024 0.000001091 0.000000360 43 1 0.000000264 0.000001456 0.000000760 44 1 0.000000754 0.000000285 0.000000809 45 1 0.000000497 0.000000037 0.000000275 46 1 -0.000000794 0.000000567 -0.000000284 47 1 -0.000000710 0.000001113 -0.000000080 48 1 -0.000000677 0.000000985 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002293 RMS 0.000000677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000642 RMS 0.000000143 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 19 102 DE= 2.91D-11 DEPred=-6.37D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 -1 Eigenvalues --- 0.00239 0.00281 0.00302 0.00441 0.00566 Eigenvalues --- 0.00857 0.01024 0.01319 0.01536 0.01657 Eigenvalues --- 0.01840 0.01967 0.02084 0.02126 0.02128 Eigenvalues --- 0.02177 0.02189 0.02220 0.02228 0.02234 Eigenvalues --- 0.02238 0.02240 0.02264 0.02268 0.02287 Eigenvalues --- 0.02297 0.02301 0.02308 0.02358 0.02494 Eigenvalues --- 0.02517 0.02661 0.02908 0.03390 0.04382 Eigenvalues --- 0.04820 0.04972 0.05160 0.05450 0.05548 Eigenvalues --- 0.05617 0.06001 0.06757 0.07059 0.07236 Eigenvalues --- 0.07468 0.08457 0.08553 0.09580 0.12737 Eigenvalues --- 0.15202 0.15580 0.15853 0.15975 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16123 0.16273 0.17367 0.17622 Eigenvalues --- 0.18848 0.19493 0.21380 0.22015 0.22125 Eigenvalues --- 0.22707 0.23042 0.23137 0.23447 0.23692 Eigenvalues --- 0.24145 0.24522 0.24879 0.24984 0.25004 Eigenvalues --- 0.25297 0.25520 0.25808 0.26592 0.27838 Eigenvalues --- 0.28590 0.29518 0.29561 0.30332 0.31341 Eigenvalues --- 0.32808 0.33151 0.34017 0.34537 0.34657 Eigenvalues --- 0.34709 0.34983 0.34996 0.35200 0.35485 Eigenvalues --- 0.35536 0.35571 0.35601 0.35621 0.35714 Eigenvalues --- 0.35928 0.35994 0.36102 0.36297 0.37688 Eigenvalues --- 0.39453 0.40724 0.41140 0.42763 0.42860 Eigenvalues --- 0.43438 0.45475 0.46016 0.46110 0.47042 Eigenvalues --- 0.47177 0.47373 0.47510 0.47955 0.48459 Eigenvalues --- 0.48646 0.48972 0.50314 0.51713 0.52249 Eigenvalues --- 0.52805 0.53856 0.54928 0.56086 0.60072 Eigenvalues --- 0.66162 0.67285 1.31087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.29523160D-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: 0.55064 0.44936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 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0.00000 -0.00027 D98 -3.13384 0.00000 -0.00000 -0.00000 -0.00000 -3.13384 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 -0.00000 0.00000 -0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.332290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978209 7.926420 6.673975 2 9 0 -1.988318 10.819629 2.821639 3 9 0 2.368678 9.374715 -0.053931 4 8 0 1.084353 8.418104 4.470989 5 7 0 1.125710 11.198074 5.088918 6 7 0 2.144364 10.918923 5.933736 7 7 0 2.700525 12.625092 4.565931 8 7 0 -0.492538 7.381485 6.490041 9 7 0 3.769655 4.254631 11.989603 10 6 0 3.060456 11.797925 5.581525 11 6 0 1.478432 12.214588 4.284376 12 6 0 -0.101714 10.427980 5.116298 13 6 0 -0.055009 9.191333 4.180184 14 6 0 -1.351366 8.339602 4.374189 15 6 0 -1.369586 7.118404 3.444112 16 6 0 -1.478640 7.879726 5.803597 17 6 0 -2.193968 7.228422 8.034296 18 6 0 -0.874670 7.012494 7.765516 19 6 0 2.985524 4.722313 11.278236 20 6 0 0.120904 6.429463 8.682175 21 6 0 -0.114491 6.371046 10.060127 22 6 0 0.818260 5.809748 10.914035 23 6 0 2.013891 5.301543 10.396984 24 6 0 2.264330 5.361439 9.023462 25 6 0 1.322309 5.921914 8.177770 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179529 9.294244 1.966887 28 6 0 1.284286 9.733445 0.659011 29 6 0 0.321843 10.524095 0.058197 30 6 0 -0.789952 10.885378 0.808472 31 6 0 -0.892051 10.445706 2.114864 32 1 0 4.019573 11.849424 6.077670 33 1 0 0.822146 12.620290 3.528135 34 1 0 0.911353 7.972159 5.323309 35 1 0 -2.207663 8.975398 4.141068 36 1 0 -2.744247 7.002560 8.934888 37 1 0 -1.027549 6.781788 10.475315 38 1 0 0.628941 5.770586 11.980286 39 1 0 3.191515 4.967166 8.624181 40 1 0 1.510962 5.962934 7.112296 41 1 0 1.954247 8.676496 2.399702 42 1 0 0.442367 10.846415 -0.968791 43 1 0 -1.578160 11.502494 0.394378 44 1 0 -0.929890 11.080880 4.842126 45 1 0 -0.239434 10.104755 6.147352 46 1 0 -0.487789 6.499159 3.616972 47 1 0 -2.260863 6.514999 3.627510 48 1 0 -1.377773 7.428476 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918439 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647507 4.234263 4.799947 0.000000 5 N 5.482544 3.870523 5.596294 2.848118 0.000000 6 N 5.978611 5.174367 6.187653 3.085020 1.352515 7 N 7.666120 5.318599 5.658463 4.507745 2.188592 8 N 2.551342 5.245509 7.415059 2.763646 4.375868 9 N 9.341927 12.661162 13.161485 9.004161 10.140083 10 C 7.255858 5.836451 6.173238 4.069577 2.084640 11 C 6.630250 4.012962 5.261020 3.821441 1.343503 12 C 4.118056 2.996351 5.826103 2.421318 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875239 2.438906 3.849365 15 C 3.697644 3.803862 5.594807 2.960661 5.057232 16 C 1.734487 4.218397 7.165716 2.938475 4.278416 17 C 1.718345 6.333313 9.531198 4.985970 5.954297 18 C 2.539999 6.338486 8.788808 4.082575 5.355817 19 C 8.187285 11.551208 12.265535 7.975709 9.148882 20 C 3.984752 7.620253 9.489286 4.755736 6.054815 21 C 4.699584 8.700392 10.838926 6.071749 7.039262 22 C 6.072197 9.922835 11.636540 6.956088 7.941068 23 C 6.758095 10.190820 11.222220 6.759765 7.983327 24 C 6.291536 9.291903 9.925539 5.608971 7.130455 25 C 4.977338 7.977217 8.987637 4.475244 6.116986 26 C 5.273802 2.369921 3.620821 2.360742 3.012519 27 C 6.427629 3.618378 2.346115 2.654657 3.657122 28 C 7.590389 4.070221 1.346432 4.037483 4.668443 29 C 7.836248 3.613972 2.350146 4.948672 5.138931 30 C 6.924452 2.343768 3.605938 4.797342 4.699975 31 C 5.611092 1.356890 4.059933 3.683567 3.671841 32 H 8.044533 6.910642 6.815143 4.792796 3.126712 33 H 6.809657 3.411778 5.075108 4.314636 2.133282 34 H 4.117656 4.772267 5.745056 0.977366 3.241514 35 H 2.847757 2.278199 6.220962 3.355115 4.117048 36 H 2.453565 7.246603 10.609806 6.048830 6.882615 37 H 4.423284 8.706663 11.363215 6.571879 7.290636 38 H 6.768758 10.780709 12.682224 7.975356 8.786088 39 H 7.115194 9.734037 9.767967 5.796388 7.455860 40 H 4.919356 7.364929 7.983153 3.631303 5.625759 41 H 6.569715 4.507202 2.584488 2.261352 3.778454 42 H 8.867841 4.502923 2.591051 5.991665 6.106265 43 H 7.360828 2.554630 4.506214 5.763783 5.426076 44 H 4.183528 2.295841 6.145155 3.359359 2.073677 45 H 3.538837 3.824919 6.766914 2.721653 2.044321 46 H 4.193392 4.642263 5.468432 2.623610 5.181680 47 H 3.433314 4.387886 6.569904 3.940018 5.961189 48 H 4.592839 3.471633 4.882132 3.367363 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447044 6.433760 0.000000 9 N 9.150294 11.239153 7.628151 0.000000 10 C 1.317543 1.358377 5.740567 9.923089 0.000000 11 C 2.200591 1.319583 5.666442 11.312875 2.087823 12 C 2.440103 3.603158 3.364676 10.016989 3.477428 13 C 3.301023 4.419555 2.966887 9.999305 4.296998 14 C 4.615758 5.900848 2.476369 10.045216 5.734268 15 C 5.743694 6.938868 3.180583 10.374893 6.789088 16 C 4.730731 6.443270 1.300710 8.885527 6.000416 17 C 6.070690 8.069056 2.302828 7.749366 7.382778 18 C 5.265945 7.383808 1.381671 6.857002 6.569276 19 C 8.226129 10.372568 6.488060 1.157424 9.084185 20 C 5.639465 7.872975 2.467410 5.383527 6.861150 21 C 6.543142 8.787695 3.729533 4.825835 7.719402 22 C 7.257106 9.502118 4.874450 3.505135 8.325945 23 C 7.175832 9.386534 5.086507 2.591364 8.153951 24 C 6.359750 8.533493 4.254307 3.505570 7.342281 25 C 5.539094 7.738052 2.876186 4.826946 6.655009 26 C 4.021791 4.375265 4.426473 11.336551 4.656874 27 C 4.393903 4.490324 5.187811 11.513526 4.782459 28 C 5.474287 5.062744 6.533738 12.828748 5.625655 29 C 6.164368 5.512893 7.204709 13.912298 6.295220 30 C 5.905901 5.415582 6.681762 13.775867 6.200034 31 C 4.901789 4.864571 5.356419 12.552743 5.428494 32 H 2.098323 2.151024 6.363307 9.627787 1.081073 33 H 3.229524 2.146008 6.160061 12.258405 3.146860 34 H 3.252131 5.042275 1.918612 8.150422 4.395657 35 H 5.092258 6.131156 3.316607 10.936794 6.147735 36 H 6.945742 8.963603 3.345303 7.701514 8.242278 37 H 6.913961 9.108433 4.065499 5.629632 8.113112 38 H 8.084717 10.307685 5.830566 3.487447 9.120593 39 H 6.615016 8.680685 4.894460 3.488269 7.478917 40 H 5.133422 7.230724 2.532489 5.639868 6.228266 41 H 4.189752 4.565183 4.939098 10.715167 4.592496 42 H 7.109637 6.236675 8.277316 14.914504 7.118034 43 H 6.699421 6.080233 7.437634 14.682639 6.964951 44 H 3.266326 3.954843 4.073380 10.943941 4.121132 45 H 2.528042 4.182864 2.756392 9.188506 3.751834 46 H 5.641803 6.970862 3.005503 9.657365 6.672813 47 H 6.642232 7.926490 3.474457 10.554667 7.748801 48 H 6.090223 6.952531 4.187061 11.338876 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563210 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976895 2.526363 1.506948 2.481667 17 C 7.239494 4.809305 4.825178 3.916770 4.664922 18 C 6.687092 4.391055 4.274785 3.672812 4.350941 19 C 10.359516 8.947355 8.921845 8.919600 9.278024 20 C 7.392644 5.362200 5.284581 4.937100 5.489399 21 C 8.369210 6.395336 6.521601 6.142879 6.775356 22 C 9.241762 7.469148 7.585674 7.340097 7.892971 23 C 9.243424 7.657793 7.619673 7.538489 7.943005 24 C 8.369123 6.821579 6.595813 6.599882 6.886321 25 C 7.401394 5.630727 5.344791 5.240322 5.575428 26 C 3.313426 2.515640 1.525462 2.537343 2.997907 27 C 3.740121 3.584094 2.536407 3.621032 3.662576 28 C 4.397389 4.719193 3.806082 4.763613 4.651696 29 C 4.696387 5.076714 4.348454 5.118537 5.091570 30 C 4.358242 4.386370 3.844265 4.417069 4.633861 31 C 3.668094 3.103796 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221888 6.638350 7.639451 33 H 1.080373 2.860419 3.598932 4.874859 5.922964 34 H 4.404447 2.664623 1.930537 2.481077 3.076193 35 H 4.909193 2.737898 2.163811 1.091708 2.153264 36 H 8.162322 5.770452 5.884721 4.952552 5.661424 37 H 8.609470 6.547591 6.810316 6.305187 7.047560 38 H 10.073421 8.327035 8.544641 8.268868 8.870005 39 H 8.619378 7.278125 6.937767 7.076265 7.229424 40 H 6.861586 5.149890 4.633800 4.619383 4.805023 41 H 4.036892 3.830740 2.733548 3.865123 3.816584 42 H 5.526400 6.123677 5.431264 6.168389 6.054334 43 H 4.998192 5.062707 4.689754 5.088636 5.344589 44 H 2.719631 1.089644 2.184943 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737931 4.183663 46 H 6.080919 4.222874 2.784297 2.169417 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761675 10.287684 6.766973 27 C 4.877199 7.243035 6.561266 10.529264 7.377178 28 C 6.126729 8.530429 7.909935 11.864805 8.754480 29 C 6.576021 8.989378 8.553698 12.909111 9.548790 30 C 5.870222 8.219314 7.962843 12.722167 9.092857 31 C 4.531566 6.861893 6.611891 11.478684 7.764397 32 H 6.787044 7.986873 7.085078 8.883178 7.166523 33 H 5.739712 7.646873 7.230626 11.274853 8.085927 34 H 2.439527 4.188749 3.174147 7.094001 3.779776 35 H 2.120371 4.267240 4.332030 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742004 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022195 2.686915 4.590047 2.148123 41 H 4.899598 7.145156 6.289963 9.773815 6.919522 42 H 7.639160 10.054637 9.629208 13.927022 10.618567 43 H 6.511068 8.775834 8.659600 13.610894 9.864586 44 H 3.387173 5.160357 5.010092 9.858264 6.122568 45 H 2.569932 3.956520 3.547401 8.105369 4.479168 46 H 2.769311 4.791203 4.198048 8.597445 5.102122 47 H 2.685090 4.464662 4.392279 9.448381 5.588360 48 H 3.436944 5.698699 5.407168 10.257781 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031453 9.070355 9.025223 7.924637 6.718102 27 C 8.701730 9.608521 9.365061 8.151012 7.068809 28 C 10.081829 10.989909 10.723908 9.488886 8.429766 29 C 10.838671 11.845704 11.705922 10.526265 9.386611 30 C 10.316421 11.422380 11.444663 10.359951 9.132588 31 C 8.962959 10.091712 10.173516 9.140089 7.882062 32 H 7.934927 8.373561 8.096542 7.338428 6.842589 33 H 9.088303 10.046641 10.107690 9.217886 8.169302 34 H 5.104249 5.995073 5.838661 4.726260 3.538409 35 H 6.797005 8.065397 8.393761 7.543022 6.170853 36 H 2.929264 4.246325 5.260329 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262983 9.055527 8.680460 7.413498 6.432195 42 H 11.915370 12.911656 12.743475 11.543380 10.425190 43 H 11.040869 12.198908 12.304746 11.266693 10.006837 44 H 7.076365 8.228544 8.539499 7.771655 6.543230 45 H 5.409805 6.502850 6.797624 6.086040 4.904874 46 H 6.455231 7.445010 7.325385 6.172414 4.940703 47 H 6.782786 7.941776 8.097640 7.136131 5.822004 48 H 7.837332 8.942450 8.944976 7.838089 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611892 6.428143 7.187751 7.198983 33 H 3.166882 3.691585 4.096257 4.084704 3.606293 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762824 4.037548 4.989295 5.046454 4.094402 36 H 7.309001 8.318706 9.600883 10.029843 9.215974 37 H 8.331270 9.142044 10.507934 11.150877 10.504464 38 H 10.045629 10.629557 12.012702 12.838472 12.368661 39 H 8.148530 8.190925 9.476227 10.606157 10.581239 40 H 5.904578 6.138624 7.477501 8.484015 8.322431 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423660 46 H 3.319622 3.649004 4.727620 5.433276 5.217077 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194786 3.927235 4.236243 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434503 5.026258 4.983545 0.000000 35 H 2.828098 7.126635 4.779191 3.483166 0.000000 36 H 7.861209 8.798014 8.573857 5.229440 5.211595 37 H 9.129063 8.396050 9.261359 5.632006 6.806414 38 H 11.022554 9.126310 10.880929 7.017266 8.931432 39 H 9.437219 7.384841 9.494940 5.012472 8.081791 40 H 7.130500 6.481847 7.592171 2.756264 5.633055 41 H 3.363428 5.278304 4.255411 3.182954 4.521415 42 H 3.383810 7.965868 4.849042 6.933384 6.052605 43 H 2.132516 7.984660 4.102606 6.554030 4.562913 44 H 2.800506 5.158916 2.676936 3.644978 2.560711 45 H 4.099160 4.603029 3.783539 2.559555 3.028951 46 H 4.242049 7.415975 6.260356 2.653095 3.060131 47 H 4.428566 8.596700 6.840277 3.880980 2.513988 48 H 3.069154 7.887765 5.750827 3.754160 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814565 10.098928 7.350789 5.456049 42 H 11.091104 12.233128 13.909617 11.582249 9.502329 43 H 9.723656 11.145113 13.113327 11.540796 9.239038 44 H 6.056013 7.086928 9.032304 8.286581 6.107766 45 H 4.864982 5.513120 7.318621 6.655893 4.598878 46 H 5.798728 6.885353 8.468939 6.399720 4.061999 47 H 5.351601 6.963093 8.869836 7.555854 5.164802 48 H 6.691852 8.110827 9.929635 8.105741 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571329 7.187100 6.069809 1.770076 0.000000 46 H 3.490857 6.386943 6.050403 4.763258 4.411896 47 H 4.893540 6.869833 5.982837 4.908569 4.829298 48 H 3.558077 5.131259 4.544433 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453440676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000046 0.000013 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000023 0.000000673 0.000000216 2 9 0.000000473 0.000001087 0.000000657 3 9 -0.000000437 0.000000386 -0.000000104 4 8 -0.000000203 -0.000000070 -0.000000040 5 7 0.000000838 -0.000000231 0.000000344 6 7 0.000000645 -0.000000467 0.000000125 7 7 0.000001148 -0.000000575 0.000000327 8 7 -0.000000133 0.000000124 0.000000085 9 7 -0.000000501 -0.000002071 -0.000001202 10 6 0.000000982 -0.000000931 0.000000414 11 6 0.000000860 -0.000000045 0.000000624 12 6 0.000000497 0.000000149 0.000000447 13 6 0.000000131 0.000000493 0.000000134 14 6 -0.000000185 0.000000644 0.000000246 15 6 -0.000000599 0.000000908 -0.000000016 16 6 -0.000000387 0.000000502 0.000000028 17 6 -0.000000128 0.000000266 0.000000091 18 6 -0.000000084 -0.000000078 -0.000000327 19 6 -0.000000288 -0.000001927 -0.000000834 20 6 -0.000000245 -0.000000507 -0.000000230 21 6 -0.000000110 -0.000000694 -0.000000397 22 6 -0.000000171 -0.000001072 -0.000000502 23 6 -0.000000404 -0.000001306 -0.000000835 24 6 -0.000000496 -0.000001168 -0.000000873 25 6 -0.000000392 -0.000000792 -0.000000597 26 6 -0.000000035 0.000000531 0.000000181 27 6 -0.000000216 0.000000361 0.000000001 28 6 -0.000000117 0.000000500 0.000000164 29 6 -0.000000091 0.000000991 0.000000299 30 6 0.000000165 0.000001178 0.000000567 31 6 0.000000039 0.000000965 0.000000655 32 1 0.000001058 -0.000001155 0.000000130 33 1 0.000000957 0.000000190 0.000000626 34 1 -0.000000190 -0.000000136 -0.000000205 35 1 -0.000000044 0.000000974 0.000000335 36 1 -0.000000012 0.000000258 0.000000086 37 1 0.000000097 -0.000000511 -0.000000147 38 1 -0.000000010 -0.000001242 -0.000000494 39 1 -0.000000636 -0.000001389 -0.000000954 40 1 -0.000000570 -0.000000642 -0.000000573 41 1 -0.000000335 0.000000062 -0.000000186 42 1 -0.000000079 0.000001118 0.000000391 43 1 0.000000273 0.000001481 0.000000756 44 1 0.000000671 0.000000464 0.000000589 45 1 0.000000544 0.000000056 0.000000336 46 1 -0.000000818 0.000000540 -0.000000279 47 1 -0.000000810 0.000001065 -0.000000059 48 1 -0.000000675 0.000001044 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002071 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 0.000000285 RMS 0.000000066 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= 3.09D-11 DEPred=-4.33D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 1 Eigenvalues --- 0.00128 0.00290 0.00301 0.00437 0.00609 Eigenvalues --- 0.00855 0.01012 0.01342 0.01587 0.01648 Eigenvalues --- 0.01845 0.01955 0.02053 0.02126 0.02128 Eigenvalues --- 0.02177 0.02188 0.02219 0.02229 0.02233 Eigenvalues --- 0.02239 0.02242 0.02264 0.02266 0.02284 Eigenvalues --- 0.02298 0.02304 0.02311 0.02368 0.02508 Eigenvalues --- 0.02518 0.02590 0.02912 0.03392 0.04418 Eigenvalues --- 0.04824 0.04937 0.05158 0.05445 0.05548 Eigenvalues --- 0.05618 0.05993 0.06745 0.07099 0.07521 Eigenvalues --- 0.07604 0.08494 0.08584 0.09601 0.12727 Eigenvalues --- 0.15208 0.15630 0.15854 0.15975 0.15980 Eigenvalues --- 0.15998 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16025 0.16129 0.16279 0.17318 0.17615 Eigenvalues --- 0.18684 0.19455 0.21535 0.22020 0.22165 Eigenvalues --- 0.22952 0.23071 0.23270 0.23545 0.23757 Eigenvalues --- 0.24145 0.24534 0.24873 0.24990 0.25005 Eigenvalues --- 0.25338 0.25621 0.25813 0.26699 0.28045 Eigenvalues --- 0.28846 0.29538 0.29651 0.30376 0.31405 Eigenvalues --- 0.33045 0.33211 0.34220 0.34544 0.34666 Eigenvalues --- 0.34714 0.34986 0.35007 0.35232 0.35488 Eigenvalues --- 0.35535 0.35573 0.35607 0.35625 0.35719 Eigenvalues --- 0.35957 0.35986 0.36107 0.36363 0.37727 Eigenvalues --- 0.39391 0.40686 0.41230 0.42782 0.42937 Eigenvalues --- 0.43465 0.45423 0.46105 0.46112 0.47020 Eigenvalues --- 0.47176 0.47391 0.47563 0.47966 0.48504 Eigenvalues --- 0.48651 0.49078 0.50222 0.51702 0.52433 Eigenvalues --- 0.52796 0.53848 0.54849 0.56079 0.60080 Eigenvalues --- 0.65988 0.67259 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-7.88116009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63315 0.36685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 0.00000 1.86997 A24 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90807 0.00000 -0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 -0.00000 0.00000 -0.00000 1.98333 A40 2.14217 0.00000 -0.00000 0.00000 -0.00000 2.14217 A41 2.15731 -0.00000 0.00000 -0.00000 0.00000 2.15731 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 -0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -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 0.000016 0.000004 NO Predicted change in Energy=-1.384924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978217 7.926396 6.673964 2 9 0 -1.988317 10.819637 2.821647 3 9 0 2.368670 9.374719 -0.053936 4 8 0 1.084349 8.418097 4.470983 5 7 0 1.125715 11.198059 5.088927 6 7 0 2.144361 10.918905 5.933753 7 7 0 2.700542 12.625065 4.565946 8 7 0 -0.492541 7.381482 6.490035 9 7 0 3.769669 4.254675 11.989611 10 6 0 3.060461 11.797899 5.581545 11 6 0 1.478448 12.214568 4.284384 12 6 0 -0.101715 10.427972 5.116300 13 6 0 -0.055012 9.191328 4.180182 14 6 0 -1.351371 8.339599 4.374184 15 6 0 -1.369593 7.118405 3.444102 16 6 0 -1.478646 7.879717 5.803590 17 6 0 -2.193974 7.228402 8.034286 18 6 0 -0.874674 7.012486 7.765508 19 6 0 2.985534 4.722347 11.278241 20 6 0 0.120903 6.429463 8.682171 21 6 0 -0.114488 6.371059 10.060123 22 6 0 0.818266 5.809772 10.914034 23 6 0 2.013897 5.301565 10.396986 24 6 0 2.264333 5.361448 9.023462 25 6 0 1.322308 5.921914 8.177767 26 6 0 0.070364 9.649150 2.730453 27 6 0 1.179523 9.294244 1.966883 28 6 0 1.284280 9.733451 0.659009 29 6 0 0.321839 10.524109 0.058201 30 6 0 -0.789952 10.885393 0.808479 31 6 0 -0.892052 10.445714 2.114869 32 1 0 4.019575 11.849393 6.077696 33 1 0 0.822171 12.620272 3.528137 34 1 0 0.911349 7.972151 5.323303 35 1 0 -2.207666 8.975397 4.141066 36 1 0 -2.744253 7.002535 8.934876 37 1 0 -1.027546 6.781802 10.475309 38 1 0 0.628950 5.770619 11.980287 39 1 0 3.191518 4.967174 8.624183 40 1 0 1.510960 5.962925 7.112293 41 1 0 1.954239 8.676490 2.399694 42 1 0 0.442364 10.846434 -0.968786 43 1 0 -1.578159 11.502514 0.394389 44 1 0 -0.929886 11.080878 4.842129 45 1 0 -0.239438 10.104744 6.147353 46 1 0 -0.487797 6.499157 3.616958 47 1 0 -2.260872 6.515001 3.627496 48 1 0 -1.377779 7.428482 2.397889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918444 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482552 3.870524 5.596298 2.848115 0.000000 6 N 5.978614 5.174368 6.187669 3.085022 1.352515 7 N 7.666129 5.318604 5.658462 4.507736 2.188592 8 N 2.551342 5.245506 7.415058 2.763643 4.375856 9 N 9.341927 12.661149 13.161485 9.004154 10.140045 10 C 7.255863 5.836454 6.173251 4.069574 2.084640 11 C 6.630262 4.012965 5.261013 3.821430 1.343503 12 C 4.118066 2.996348 5.826104 2.421318 1.449264 13 C 4.045260 2.869612 4.882174 1.407336 2.499380 14 C 2.847166 2.994438 5.875238 2.438906 3.849365 15 C 3.697639 3.803865 5.594804 2.960661 5.057231 16 C 1.734487 4.218398 7.165716 2.938475 4.278415 17 C 1.718345 6.333314 9.531197 4.985970 5.954296 18 C 2.539999 6.338483 8.788807 4.082574 5.355807 19 C 8.187285 11.551196 12.265535 7.975703 9.148846 20 C 3.984752 7.620247 9.489286 4.755732 6.054796 21 C 4.699584 8.700380 10.838923 6.071743 7.039235 22 C 6.072197 9.922822 11.636537 6.956081 7.941036 23 C 6.758095 10.190810 11.222220 6.759759 7.983295 24 C 6.291536 9.291898 9.925542 5.608968 7.130431 25 C 4.977338 7.977215 8.987641 4.475243 6.116968 26 C 5.273804 2.369921 3.620821 2.360742 3.012521 27 C 6.427629 3.618378 2.346115 2.654658 3.657125 28 C 7.590390 4.070221 1.346432 4.037484 4.668446 29 C 7.836250 3.613973 2.350146 4.948672 5.138933 30 C 6.924455 2.343768 3.605938 4.797342 4.699976 31 C 5.611095 1.356890 4.059933 3.683567 3.671842 32 H 8.044535 6.910646 6.815161 4.792794 3.126712 33 H 6.809673 3.411781 5.075088 4.314623 2.133282 34 H 4.117658 4.772266 5.745057 0.977366 3.241507 35 H 2.847758 2.278201 6.220961 3.355115 4.117049 36 H 2.453565 7.246604 10.609806 6.048830 6.882615 37 H 4.423284 8.706649 11.363209 6.571871 7.290609 38 H 6.768759 10.780693 12.682219 7.975347 8.786052 39 H 7.115194 9.734035 9.767973 5.796387 7.455837 40 H 4.919356 7.364933 7.983160 3.631306 5.625749 41 H 6.569714 4.507202 2.584488 2.261353 3.778457 42 H 8.867842 4.502923 2.591051 5.991665 6.106267 43 H 7.360832 2.554630 4.506214 5.763783 5.426077 44 H 4.183543 2.295837 6.145153 3.359359 2.073677 45 H 3.538845 3.824914 6.766916 2.721655 2.044321 46 H 4.193386 4.642265 5.468430 2.623610 5.181678 47 H 3.433306 4.387889 6.569900 3.940018 5.961189 48 H 4.592835 3.471636 4.882127 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447028 6.433744 0.000000 9 N 9.150246 11.239095 7.628151 0.000000 10 C 1.317543 1.358377 5.740550 9.923029 0.000000 11 C 2.200591 1.319583 5.666429 11.312830 2.087823 12 C 2.440102 3.603158 3.364669 10.016966 3.477428 13 C 3.301026 4.419552 2.966884 9.999295 4.296999 14 C 4.615757 5.900847 2.476369 10.045217 5.734267 15 C 5.743695 6.938864 3.180588 10.374907 6.789087 16 C 4.730727 6.443268 1.300710 8.885527 6.000412 17 C 6.070683 8.069054 2.302828 7.749367 7.382772 18 C 5.265929 7.383794 1.381671 6.857002 6.569259 19 C 8.226084 10.372516 6.488060 1.157424 9.084129 20 C 5.639438 7.872949 2.467410 5.383526 6.861121 21 C 6.543106 8.787660 3.729532 4.825835 7.719362 22 C 7.257064 9.502074 4.874449 3.505135 8.325896 23 C 7.175791 9.386489 5.086507 2.591364 8.153902 24 C 6.359718 8.533455 4.254309 3.505570 7.342241 25 C 5.539069 7.738024 2.876188 4.826946 6.654979 26 C 4.021799 4.375264 4.426470 11.336544 4.656879 27 C 4.393915 4.490322 5.187809 11.513522 4.782468 28 C 5.474300 5.062744 6.533737 12.828744 5.625666 29 C 6.164378 5.512895 7.204708 13.912292 6.295230 30 C 5.905908 5.415585 6.681761 13.775858 6.200041 31 C 4.901794 4.864574 5.356417 12.552734 5.428499 32 H 2.098323 2.151024 6.363289 9.627717 1.081073 33 H 3.229524 2.146008 6.160051 12.258364 3.146860 34 H 3.252126 5.042262 1.918609 8.150416 4.395647 35 H 5.092258 6.131159 3.316607 10.936792 6.147736 36 H 6.945735 8.963603 3.345303 7.701514 8.242272 37 H 6.913924 9.108399 4.065496 5.629632 8.113073 38 H 8.084670 10.307636 5.830564 3.487447 9.120539 39 H 6.614987 8.680647 4.894462 3.488269 7.478879 40 H 5.133409 7.230705 2.532494 5.639868 6.228247 41 H 4.189767 4.565179 4.939096 10.715164 4.592505 42 H 7.109647 6.236678 8.277316 14.914499 7.118044 43 H 6.699426 6.080237 7.437633 14.682629 6.964957 44 H 3.266324 3.954846 4.073376 10.943919 4.121132 45 H 2.528039 4.182864 2.756383 9.188483 3.751832 46 H 5.641805 6.970856 3.005510 9.657382 6.672811 47 H 6.642233 7.926486 3.474465 10.554689 7.748799 48 H 6.090226 6.952528 4.187065 11.338889 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799097 2.544343 1.563210 0.000000 15 C 5.898160 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976896 2.526363 1.506948 2.481667 17 C 7.239496 4.809307 4.825179 3.916770 4.664922 18 C 6.687082 4.391050 4.274783 3.672813 4.350945 19 C 10.359475 8.947334 8.921836 8.919600 9.278037 20 C 7.392624 5.362188 5.284576 4.937100 5.489407 21 C 8.369182 6.395318 6.521592 6.142877 6.775364 22 C 9.241727 7.469127 7.585665 7.340095 7.892981 23 C 9.243388 7.657775 7.619665 7.538490 7.943017 24 C 8.369094 6.821566 6.595810 6.599885 6.886333 25 C 7.401373 5.630718 5.344789 5.240325 5.575439 26 C 3.313423 2.515639 1.525462 2.537342 2.997906 27 C 3.740115 3.584095 2.536407 3.621031 3.662573 28 C 4.397384 4.719193 3.806082 4.763612 4.651694 29 C 4.696384 5.076712 4.348454 5.118537 5.091570 30 C 4.358241 4.386368 3.844265 4.417070 4.633863 31 C 3.668094 3.103794 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221890 6.638349 7.639451 33 H 1.080373 2.860420 3.598925 4.874858 5.922958 34 H 4.404436 2.664621 1.930537 2.481077 3.076195 35 H 4.909196 2.737899 2.163811 1.091708 2.153264 36 H 8.162326 5.770455 5.884722 4.952552 5.661424 37 H 8.609443 6.547572 6.810306 6.305183 7.047566 38 H 10.073383 8.327011 8.544629 8.268865 8.870015 39 H 8.619350 7.278114 6.937765 7.076269 7.229438 40 H 6.861572 5.149889 4.633803 4.619389 4.805034 41 H 4.036884 3.830742 2.733548 3.865121 3.816579 42 H 5.526396 6.123676 5.431264 6.168390 6.054334 43 H 4.998192 5.062704 4.689753 5.088638 5.344592 44 H 2.719634 1.089644 2.184943 2.812691 4.224809 45 H 3.297446 1.089273 2.176718 2.737930 4.183663 46 H 6.080913 4.222875 2.784297 2.169418 1.091289 47 H 6.848290 4.710609 3.511980 2.171149 1.091836 48 H 5.884175 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254430 5.761673 10.287677 6.766970 27 C 4.877199 7.243035 6.561265 10.529260 7.377176 28 C 6.126728 8.530429 7.909935 11.864802 8.754479 29 C 6.576021 8.989379 8.553697 12.909106 9.548788 30 C 5.870223 8.219315 7.962841 12.722160 9.092853 31 C 4.531566 6.861894 6.611889 11.478675 7.764393 32 H 6.787039 7.986864 7.085059 8.883113 7.166490 33 H 5.739713 7.646879 7.230620 11.274816 8.085910 34 H 2.439527 4.188749 3.174146 7.093995 3.779773 35 H 2.120371 4.267241 4.332029 9.797808 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742007 2.723896 4.581580 2.158339 38 H 6.858705 5.066059 4.644080 2.673056 3.401434 39 H 6.184584 5.870660 4.631904 2.673274 3.401518 40 H 3.784777 4.022193 2.686915 4.590047 2.148123 41 H 4.899597 7.145156 6.289962 9.773813 6.919521 42 H 7.639160 10.054637 9.629208 13.927018 10.618565 43 H 6.511069 8.775835 8.659599 13.610886 9.864582 44 H 3.387178 5.160363 5.010091 9.858244 6.122559 45 H 2.569932 3.956522 3.547395 8.105347 4.479155 46 H 2.769311 4.791202 4.198053 8.597462 5.102132 47 H 2.685090 4.464662 4.392286 9.448401 5.588372 48 H 3.436944 5.698699 5.407171 10.257793 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031446 9.070347 9.025217 7.924635 6.718102 27 C 8.701725 9.608516 9.365058 8.151012 7.068811 28 C 10.081824 10.989903 10.723906 9.488888 8.429768 29 C 10.838665 11.845697 11.705918 10.526265 9.386613 30 C 10.316413 11.422370 11.444657 10.359950 9.132589 31 C 8.962950 10.091702 10.173508 9.140086 7.882061 32 H 7.934882 8.373505 8.096485 7.338382 6.842555 33 H 9.088280 10.046612 10.107659 9.217860 8.169284 34 H 5.104244 5.995067 5.838656 4.726258 3.538408 35 H 6.797001 8.065393 8.393759 7.543023 6.170855 36 H 2.929267 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262979 9.055524 8.680459 7.413499 6.432197 42 H 11.915364 12.911649 12.743471 11.543382 10.425192 43 H 11.040860 12.198898 12.304739 11.266692 10.006837 44 H 7.076350 8.228525 8.539482 7.771644 6.543224 45 H 5.409786 6.502828 6.797605 6.086027 4.904865 46 H 6.455242 7.445024 7.325400 6.172430 4.940716 47 H 6.782800 7.941793 8.097658 7.136148 5.822018 48 H 7.837338 8.942458 8.944987 7.838101 6.554938 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625067 5.611904 6.428158 7.187764 7.198993 33 H 3.166872 3.691568 4.096239 4.084689 3.606284 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762824 4.037547 4.989294 5.046453 4.094402 36 H 7.309002 8.318706 9.600883 10.029844 9.215975 37 H 8.331260 9.142037 10.507927 11.150868 10.504452 38 H 10.045618 10.629549 12.012694 12.838462 12.368649 39 H 8.148531 8.190928 9.476231 10.606160 10.581240 40 H 5.904582 6.138630 7.477508 8.484022 8.322437 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988572 4.921035 4.976221 4.040808 45 H 3.461033 4.488506 5.708020 6.129329 5.423657 46 H 3.319622 3.649002 4.727619 5.433277 5.217079 47 H 4.007772 4.724208 5.633688 5.956778 5.404700 48 H 2.671907 3.194782 3.927232 4.236242 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434502 5.026250 4.983533 0.000000 35 H 2.828099 7.126635 4.779195 3.483166 0.000000 36 H 7.861210 8.798004 8.573865 5.229440 5.211596 37 H 9.129051 8.396006 9.261338 5.631999 6.806408 38 H 11.022541 9.126248 10.880896 7.017259 8.931427 39 H 9.437219 7.384796 9.494914 5.012471 8.081794 40 H 7.130505 6.481825 7.592159 2.756267 5.633060 41 H 3.363428 5.278317 4.255394 3.182955 4.521413 42 H 3.383810 7.965882 4.849028 6.933385 6.052604 43 H 2.132516 7.984669 4.102601 6.554030 4.562914 44 H 2.800502 5.158916 2.676941 3.644977 2.560714 45 H 4.099157 4.603026 3.783542 2.559554 3.028950 46 H 4.242051 7.415974 6.260347 2.653099 3.060131 47 H 4.428567 8.596699 6.840274 3.880983 2.513987 48 H 3.069156 7.887767 5.750819 3.754161 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814559 10.098923 7.350793 5.456054 42 H 11.091105 12.233118 13.909608 11.582253 9.502336 43 H 9.723657 11.145100 13.113313 11.540797 9.239044 44 H 6.056020 7.086911 9.032282 8.286572 6.107767 45 H 4.864985 5.513099 7.318596 6.655882 4.598876 46 H 5.798727 6.885361 8.468953 6.399737 4.062012 47 H 5.351600 6.963104 8.869853 7.555872 5.164814 48 H 6.691851 8.110831 9.929643 8.105754 5.719989 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975346 4.514468 0.000000 45 H 4.571332 7.187099 6.069805 1.770076 0.000000 46 H 3.490852 6.386945 6.050407 4.763260 4.411897 47 H 4.893535 6.869832 5.982839 4.908572 4.829298 48 H 3.558071 5.131259 4.544437 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724524 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4460248069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000024 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000075 0.000000782 0.000000295 2 9 0.000000263 0.000001139 0.000000696 3 9 -0.000000453 0.000000408 -0.000000054 4 8 -0.000000168 -0.000000054 -0.000000084 5 7 0.000000616 -0.000000044 0.000000278 6 7 0.000000937 -0.000000703 0.000000256 7 7 0.000000817 -0.000000468 0.000000487 8 7 -0.000000164 -0.000000080 -0.000000120 9 7 -0.000000505 -0.000002189 -0.000001194 10 6 0.000000999 -0.000000870 0.000000287 11 6 0.000001151 -0.000000071 0.000000417 12 6 0.000000419 0.000000100 0.000000404 13 6 0.000000187 0.000000381 0.000000226 14 6 -0.000000226 0.000000517 0.000000187 15 6 -0.000000610 0.000000880 -0.000000045 16 6 -0.000000342 0.000000643 0.000000071 17 6 -0.000000110 0.000000367 0.000000081 18 6 -0.000000170 -0.000000073 -0.000000124 19 6 -0.000000374 -0.000001766 -0.000000962 20 6 -0.000000208 -0.000000501 -0.000000326 21 6 -0.000000068 -0.000000651 -0.000000316 22 6 -0.000000115 -0.000001138 -0.000000556 23 6 -0.000000397 -0.000001370 -0.000000746 24 6 -0.000000515 -0.000001177 -0.000000799 25 6 -0.000000387 -0.000000805 -0.000000588 26 6 -0.000000055 0.000000577 0.000000280 27 6 -0.000000147 0.000000385 -0.000000005 28 6 -0.000000169 0.000000570 0.000000068 29 6 -0.000000114 0.000000962 0.000000384 30 6 0.000000167 0.000001129 0.000000505 31 6 0.000000257 0.000000932 0.000000420 32 1 0.000001042 -0.000001170 0.000000150 33 1 0.000000981 0.000000169 0.000000713 34 1 -0.000000164 -0.000000109 -0.000000197 35 1 -0.000000052 0.000000958 0.000000375 36 1 -0.000000016 0.000000267 0.000000096 37 1 0.000000072 -0.000000492 -0.000000146 38 1 -0.000000036 -0.000001256 -0.000000530 39 1 -0.000000655 -0.000001399 -0.000000969 40 1 -0.000000551 -0.000000618 -0.000000597 41 1 -0.000000310 0.000000087 -0.000000144 42 1 -0.000000089 0.000001094 0.000000413 43 1 0.000000259 0.000001434 0.000000756 44 1 0.000000669 0.000000482 0.000000602 45 1 0.000000551 0.000000063 0.000000364 46 1 -0.000000818 0.000000570 -0.000000271 47 1 -0.000000796 0.000001077 -0.000000051 48 1 -0.000000675 0.000001030 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002189 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 0.000000221 RMS 0.000000050 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 19 104 DE= -5.64D-11 DEPred=-1.38D-11 R= 4.07D+00 Trust test= 4.07D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 1 Eigenvalues --- 0.00246 0.00285 0.00298 0.00441 0.00581 Eigenvalues --- 0.00857 0.01022 0.01303 0.01554 0.01658 Eigenvalues --- 0.01842 0.01970 0.02008 0.02126 0.02133 Eigenvalues --- 0.02178 0.02189 0.02220 0.02229 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02267 0.02285 Eigenvalues --- 0.02297 0.02300 0.02312 0.02362 0.02489 Eigenvalues --- 0.02520 0.02638 0.02943 0.03397 0.04373 Eigenvalues --- 0.04807 0.04950 0.05165 0.05452 0.05553 Eigenvalues --- 0.05622 0.05990 0.06761 0.07040 0.07287 Eigenvalues --- 0.07576 0.08416 0.08531 0.09584 0.12748 Eigenvalues --- 0.15331 0.15531 0.15869 0.15975 0.15987 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16121 0.16277 0.17313 0.17778 Eigenvalues --- 0.18873 0.19481 0.21342 0.22001 0.22062 Eigenvalues --- 0.22766 0.22986 0.23085 0.23433 0.23663 Eigenvalues --- 0.24108 0.24450 0.24776 0.24984 0.25003 Eigenvalues --- 0.25075 0.25487 0.25805 0.26505 0.27664 Eigenvalues --- 0.28474 0.29441 0.29689 0.30471 0.31581 Eigenvalues --- 0.32301 0.33228 0.33768 0.34559 0.34664 Eigenvalues --- 0.34712 0.34958 0.35002 0.35113 0.35488 Eigenvalues --- 0.35535 0.35570 0.35602 0.35623 0.35719 Eigenvalues --- 0.35911 0.35994 0.36102 0.36212 0.37668 Eigenvalues --- 0.39302 0.40672 0.41348 0.42757 0.42855 Eigenvalues --- 0.43421 0.45431 0.46032 0.46110 0.46963 Eigenvalues --- 0.47182 0.47396 0.47491 0.47971 0.48396 Eigenvalues --- 0.48637 0.48825 0.50305 0.51715 0.52209 Eigenvalues --- 0.52809 0.53911 0.54701 0.56039 0.60091 Eigenvalues --- 0.65827 0.66797 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.94996621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.46086860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.376470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926468 6.673993 2 9 0 -1.988322 10.819612 2.821629 3 9 0 2.368695 9.374719 -0.053921 4 8 0 1.084362 8.418117 4.470999 5 7 0 1.125695 11.198095 5.088910 6 7 0 2.144356 10.918956 5.933724 7 7 0 2.700488 12.625136 4.565921 8 7 0 -0.492536 7.381479 6.490042 9 7 0 3.769636 4.254565 11.989586 10 6 0 3.060435 11.797970 5.581511 11 6 0 1.478400 12.214616 4.284370 12 6 0 -0.101721 10.427988 5.116295 13 6 0 -0.055004 9.191337 4.180187 14 6 0 -1.351357 8.339597 4.374191 15 6 0 -1.369561 7.118393 3.444124 16 6 0 -1.478634 7.879735 5.803602 17 6 0 -2.193955 7.228466 8.034314 18 6 0 -0.874665 7.012507 7.765523 19 6 0 2.985509 4.722261 11.278224 20 6 0 0.120905 6.429460 8.682178 21 6 0 -0.114477 6.371061 10.060132 22 6 0 0.818268 5.809747 10.914035 23 6 0 2.013882 5.301508 10.396977 24 6 0 2.264308 5.361386 9.023451 25 6 0 1.322292 5.921878 8.177764 26 6 0 0.070374 9.649148 2.730455 27 6 0 1.179540 9.294248 1.966893 28 6 0 1.284298 9.733444 0.659016 29 6 0 0.321849 10.524083 0.058195 30 6 0 -0.789950 10.885360 0.808465 31 6 0 -0.892050 10.445694 2.114859 32 1 0 4.019553 11.849481 6.077652 33 1 0 0.822106 12.620311 3.528132 34 1 0 0.911358 7.972166 5.323315 35 1 0 -2.207657 8.975385 4.141059 36 1 0 -2.744231 7.002623 8.934912 37 1 0 -1.027521 6.781829 10.475326 38 1 0 0.628960 5.770599 11.980289 39 1 0 3.191479 4.967086 8.624164 40 1 0 1.510935 5.962885 7.112289 41 1 0 1.954262 8.676508 2.399714 42 1 0 0.442374 10.846398 -0.968795 43 1 0 -1.578163 11.502468 0.394365 44 1 0 -0.929904 11.080878 4.842121 45 1 0 -0.239436 10.104766 6.147352 46 1 0 -0.487761 6.499155 3.616995 47 1 0 -2.260835 6.514983 3.627519 48 1 0 -1.377742 7.428457 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482512 3.870519 5.596291 2.848122 0.000000 6 N 5.978587 5.174363 6.187640 3.085019 1.352516 7 N 7.666086 5.318591 5.658466 4.507757 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375889 9 N 9.341927 12.661175 13.161485 9.004166 10.140136 10 C 7.255831 5.836444 6.173229 4.069583 2.084640 11 C 6.630215 4.012955 5.261028 3.821452 1.343503 12 C 4.118024 2.996352 5.826103 2.421318 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697667 3.803865 5.594809 2.960658 5.057232 16 C 1.734486 4.218391 7.165717 2.938475 4.278415 17 C 1.718345 6.333301 9.531197 4.985964 5.954279 18 C 2.539999 6.338483 8.788807 4.082574 5.355823 19 C 8.187285 11.551220 12.265534 7.975714 9.148931 20 C 3.984752 7.620256 9.489286 4.755737 6.054838 21 C 4.699585 8.700392 10.838920 6.071743 7.039271 22 C 6.072198 9.922839 11.636534 6.956085 7.941089 23 C 6.758095 10.190829 11.222220 6.759769 7.983370 24 C 6.291536 9.291915 9.925544 5.608984 7.130514 25 C 4.977337 7.977227 8.987643 4.475258 6.117037 26 C 5.273792 2.369921 3.620821 2.360742 3.012516 27 C 6.427625 3.618378 2.346115 2.654658 3.657119 28 C 7.590386 4.070221 1.346432 4.037484 4.668439 29 C 7.836241 3.613972 2.350146 4.948672 5.138926 30 C 6.924441 2.343768 3.605937 4.797342 4.699969 31 C 5.611078 1.356890 4.059932 3.683567 3.671836 32 H 8.044509 6.910636 6.815129 4.792801 3.126712 33 H 6.809617 3.411769 5.075127 4.314650 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241528 35 H 2.847755 2.278196 6.220959 3.355115 4.117050 36 H 2.453565 7.246588 10.609806 6.048823 6.882590 37 H 4.423285 8.706659 11.363204 6.571866 7.290626 38 H 6.768760 10.780712 12.682215 7.975348 8.786101 39 H 7.115193 9.734054 9.767977 5.796407 7.455934 40 H 4.919354 7.364941 7.983165 3.631328 5.625824 41 H 6.569714 4.507202 2.584488 2.261353 3.778452 42 H 8.867834 4.502923 2.591051 5.991666 6.106260 43 H 7.360815 2.554630 4.506213 5.763783 5.426071 44 H 4.183485 2.295844 6.145158 3.359359 2.073676 45 H 3.538803 3.824923 6.766912 2.721650 2.044321 46 H 4.193414 4.642267 5.468440 2.623607 5.181681 47 H 3.433351 4.387887 6.569904 3.940015 5.961190 48 H 4.592860 3.471640 4.882130 3.367356 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447070 6.433785 0.000000 9 N 9.150361 11.239232 7.628151 0.000000 10 C 1.317543 1.358377 5.740595 9.923173 0.000000 11 C 2.200591 1.319582 5.666462 11.312937 2.087823 12 C 2.440103 3.603158 3.364689 10.017020 3.477428 13 C 3.301021 4.419559 2.966893 9.999315 4.296999 14 C 4.615760 5.900852 2.476367 10.045213 5.734272 15 C 5.743692 6.938872 3.180566 10.374862 6.789089 16 C 4.730735 6.443272 1.300711 8.885527 6.000420 17 C 6.070679 8.069038 2.302828 7.749367 7.382765 18 C 5.265959 7.383818 1.381671 6.857002 6.569290 19 C 8.226193 10.372641 6.488060 1.157424 9.084261 20 C 5.639497 7.873006 2.467409 5.383526 6.861186 21 C 6.543158 8.787709 3.729533 4.825835 7.719421 22 C 7.257136 9.502149 4.874450 3.505135 8.325980 23 C 7.175889 9.386595 5.086507 2.591364 8.154018 24 C 6.359826 8.533574 4.254307 3.505570 7.342369 25 C 5.539161 7.738120 2.876185 4.826946 6.655084 26 C 4.021784 4.375265 4.426475 11.336559 4.656869 27 C 4.393892 4.490327 5.187813 11.513530 4.782452 28 C 5.474275 5.062745 6.533739 12.828751 5.625646 29 C 6.164357 5.512889 7.204709 13.912303 6.295210 30 C 5.905892 5.415575 6.681763 13.775875 6.200024 31 C 4.901782 4.864566 5.356421 12.552753 5.428486 32 H 2.098323 2.151024 6.363337 9.627885 1.081073 33 H 3.229524 2.146008 6.160078 12.258460 3.146860 34 H 3.252146 5.042297 1.918615 8.150428 4.395676 35 H 5.092262 6.131157 3.316610 10.936798 6.147738 36 H 6.945724 8.963576 3.345303 7.701514 8.242257 37 H 6.913955 9.108423 4.065499 5.629632 8.113106 38 H 8.084736 10.307704 5.830566 3.487448 9.120616 39 H 6.615111 8.680791 4.894459 3.488268 7.479030 40 H 5.133506 7.230810 2.532488 5.639868 6.228359 41 H 4.189742 4.565191 4.939100 10.715168 4.592492 42 H 7.109625 6.236671 8.277317 14.914509 7.118022 43 H 6.699412 6.080223 7.437635 14.682649 6.964940 44 H 3.266327 3.954841 4.073388 10.943970 4.121132 45 H 2.528044 4.182863 2.756409 9.188537 3.751835 46 H 5.641801 6.970871 3.005481 9.657323 6.672815 47 H 6.642233 7.926493 3.474440 10.554631 7.748803 48 H 6.090217 6.952533 4.187046 11.338843 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976890 2.526361 1.506948 2.481668 17 C 7.239473 4.809284 4.825170 3.916770 4.664931 18 C 6.687098 4.391055 4.274784 3.672811 4.350933 19 C 10.359573 8.947384 8.921854 8.919596 9.277995 20 C 7.392668 5.362211 5.284584 4.937098 5.489383 21 C 8.369219 6.395338 6.521598 6.142877 6.775345 22 C 9.241785 7.469158 7.585675 7.340094 7.892954 23 C 9.243472 7.657818 7.619681 7.538486 7.942979 24 C 8.369188 6.821614 6.595828 6.599879 6.886288 25 C 7.401449 5.630758 5.344804 5.240319 5.575399 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740128 3.584094 2.536407 3.621033 3.662578 28 C 4.397395 4.719193 3.806082 4.763613 4.651698 29 C 4.696389 5.076714 4.348454 5.118536 5.091572 30 C 4.358239 4.386371 3.844265 4.417068 4.633864 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221889 6.638354 7.639452 33 H 1.080373 2.860420 3.598938 4.874861 5.922969 34 H 4.404467 2.664629 1.930538 2.481073 3.076180 35 H 4.909193 2.737902 2.163812 1.091708 2.153264 36 H 8.162293 5.770426 5.884711 4.952553 5.661437 37 H 8.609458 6.547579 6.810308 6.305186 7.047557 38 H 10.073435 8.327039 8.544639 8.268866 8.869991 39 H 8.619463 7.278170 6.937786 7.076261 7.229386 40 H 6.861657 5.149932 4.633820 4.619379 4.804985 41 H 4.036902 3.830739 2.733548 3.865124 3.816584 42 H 5.526401 6.123677 5.431264 6.168388 6.054336 43 H 4.998186 5.062708 4.689753 5.088635 5.344592 44 H 2.719628 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737935 4.183664 46 H 6.080927 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710609 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763208 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254423 5.761674 10.287691 6.766975 27 C 4.877200 7.243032 6.561266 10.529267 7.377179 28 C 6.126729 8.530427 7.909934 11.864807 8.754480 29 C 6.576019 8.989373 8.553696 12.909116 9.548790 30 C 5.870219 8.219306 7.962840 12.722175 9.092858 31 C 4.531562 6.861884 6.611889 11.478693 7.764399 32 H 6.787051 7.986864 7.085097 8.883269 7.166565 33 H 5.739707 7.646849 7.230628 11.274902 8.085945 34 H 2.439525 4.188744 3.174146 7.094006 3.779778 35 H 2.120371 4.267241 4.332031 9.797814 5.703130 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784772 4.022193 2.686914 4.590047 2.148122 41 H 4.899600 7.145156 6.289963 9.773816 6.919522 42 H 7.639158 10.054632 9.629206 13.927026 10.618567 43 H 6.511064 8.775825 8.659597 13.610903 9.864587 44 H 3.387163 5.160329 5.010087 9.858290 6.122575 45 H 2.569930 3.956498 3.547402 8.105398 4.479181 46 H 2.769311 4.791210 4.198036 8.597405 5.102098 47 H 2.685093 4.464680 4.392274 9.448347 5.588342 48 H 3.436944 5.698707 5.407161 10.257751 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070355 9.025229 7.924648 6.718112 27 C 8.701725 9.608518 9.365063 8.151021 7.068818 28 C 10.081824 10.989905 10.723910 9.488893 8.429773 29 C 10.838668 11.845702 11.705925 10.526272 9.386617 30 C 10.316419 11.422380 11.444669 10.359961 9.132596 31 C 8.962958 10.091714 10.173523 9.140100 7.882071 32 H 7.934951 8.373602 8.096619 7.338529 6.842673 33 H 9.088308 10.046659 10.107732 9.217943 8.169350 34 H 5.104244 5.995071 5.838666 4.726273 3.538422 35 H 6.797009 8.065401 8.393764 7.543024 6.170854 36 H 2.929265 4.246326 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082823 41 H 8.262976 9.055522 8.680461 7.413506 6.432204 42 H 11.915366 12.911654 12.743477 11.543387 10.425196 43 H 11.040868 12.198910 12.304752 11.266703 10.006844 44 H 7.076365 8.228552 8.539521 7.771686 6.543255 45 H 5.409808 6.502861 6.797650 6.086077 4.904908 46 H 6.455212 7.444984 7.325348 6.172371 4.940664 47 H 6.782778 7.941760 8.097610 7.136090 5.821967 48 H 7.837321 8.942433 8.944949 7.838056 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625053 5.611883 6.428130 7.187737 7.198972 33 H 3.166891 3.691601 4.096272 4.084714 3.606296 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308993 8.318702 9.600880 10.029837 9.215965 37 H 8.331262 9.142035 10.507925 11.150869 10.504457 38 H 10.045626 10.629550 12.012695 12.838468 12.368660 39 H 8.148546 8.190939 9.476239 10.606169 10.581252 40 H 5.904593 6.138640 7.477514 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007773 4.724212 5.633691 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236244 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026278 4.983563 0.000000 35 H 2.828094 7.126638 4.779187 3.483165 0.000000 36 H 7.861198 8.797997 8.573824 5.229434 5.211595 37 H 9.129056 8.396047 9.261345 5.631995 6.806420 38 H 11.022554 9.126339 10.880939 7.017261 8.931438 39 H 9.437235 7.384971 9.495016 5.012490 8.081792 40 H 7.130513 6.481949 7.592232 2.756289 5.633054 41 H 3.363428 5.278297 4.255430 3.182953 4.521414 42 H 3.383810 7.965852 4.849052 6.933383 6.052600 43 H 2.132516 7.984648 4.102604 6.554029 4.562908 44 H 2.800509 5.158917 2.676932 3.644981 2.560711 45 H 4.099162 4.603030 3.783537 2.559559 3.028961 46 H 4.242055 7.415977 6.260368 2.653079 3.060131 47 H 4.428566 8.596703 6.840280 3.880969 2.513987 48 H 3.069158 7.887761 5.750833 3.754145 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814554 10.098919 7.350803 5.456066 42 H 11.091099 12.233120 13.909613 11.582260 9.502338 43 H 9.723645 11.145107 13.113327 11.540810 9.239048 44 H 6.055979 7.086914 9.032307 8.286622 6.107800 45 H 4.864955 5.513107 7.318625 6.655939 4.598922 46 H 5.798739 6.885343 8.468917 6.399671 4.061951 47 H 5.351624 6.963097 8.869824 7.555804 5.164753 48 H 6.691864 8.110824 9.929621 8.105701 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490862 6.386951 6.050410 4.763257 4.411893 47 H 4.893541 6.869833 5.982836 4.908567 4.829301 48 H 3.558073 5.131260 4.544438 4.417569 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448887154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000052 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000211 0.000000638 0.000000244 2 9 0.000000464 0.000001164 0.000000668 3 9 -0.000000365 0.000000346 -0.000000137 4 8 -0.000000084 -0.000000040 -0.000000130 5 7 0.000000900 -0.000000322 0.000000618 6 7 0.000000367 -0.000000367 0.000000017 7 7 0.000001560 -0.000000496 0.000000379 8 7 -0.000000262 0.000000335 0.000000011 9 7 -0.000000338 -0.000002107 -0.000001052 10 6 0.000000962 -0.000000852 0.000000273 11 6 0.000000551 -0.000000422 0.000000682 12 6 0.000000701 0.000000356 0.000000366 13 6 -0.000000185 0.000000363 0.000000084 14 6 -0.000000081 0.000000913 0.000000141 15 6 -0.000000713 0.000000817 -0.000000036 16 6 0.000000124 0.000000197 0.000000210 17 6 -0.000000056 0.000000098 0.000000064 18 6 -0.000000100 0.000000001 -0.000000279 19 6 -0.000000705 -0.000001728 -0.000001231 20 6 -0.000000280 -0.000000522 -0.000000381 21 6 -0.000000107 -0.000000756 -0.000000297 22 6 -0.000000065 -0.000001141 -0.000000558 23 6 -0.000000200 -0.000001385 -0.000000739 24 6 -0.000000488 -0.000001165 -0.000000643 25 6 -0.000000446 -0.000000739 -0.000000566 26 6 0.000000069 0.000000522 0.000000180 27 6 -0.000000259 0.000000330 0.000000093 28 6 -0.000000274 0.000000571 0.000000124 29 6 0.000000019 0.000000969 0.000000319 30 6 0.000000106 0.000001192 0.000000621 31 6 0.000000060 0.000000947 0.000000543 32 1 0.000001064 -0.000001177 0.000000149 33 1 0.000000932 0.000000281 0.000000572 34 1 -0.000000197 -0.000000195 -0.000000110 35 1 -0.000000001 0.000000997 0.000000384 36 1 -0.000000066 0.000000261 0.000000099 37 1 0.000000069 -0.000000525 -0.000000149 38 1 -0.000000048 -0.000001239 -0.000000531 39 1 -0.000000658 -0.000001323 -0.000000970 40 1 -0.000000535 -0.000000625 -0.000000590 41 1 -0.000000341 0.000000038 -0.000000197 42 1 -0.000000081 0.000001126 0.000000385 43 1 0.000000283 0.000001494 0.000000760 44 1 0.000000665 0.000000473 0.000000616 45 1 0.000000536 0.000000006 0.000000286 46 1 -0.000000794 0.000000563 -0.000000249 47 1 -0.000000805 0.000001077 -0.000000045 48 1 -0.000000686 0.000001051 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 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 0.000000698 RMS 0.000000136 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= 2.41D-11 DEPred=-2.38D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 -1 Eigenvalues --- 0.00160 0.00289 0.00325 0.00444 0.00684 Eigenvalues --- 0.00854 0.01014 0.01331 0.01639 0.01663 Eigenvalues --- 0.01860 0.01951 0.02023 0.02126 0.02134 Eigenvalues --- 0.02177 0.02188 0.02219 0.02230 0.02233 Eigenvalues --- 0.02238 0.02242 0.02263 0.02265 0.02282 Eigenvalues --- 0.02297 0.02301 0.02322 0.02391 0.02506 Eigenvalues --- 0.02517 0.02579 0.02948 0.03353 0.04415 Eigenvalues --- 0.04816 0.04991 0.05166 0.05431 0.05553 Eigenvalues --- 0.05619 0.05986 0.06739 0.07096 0.07675 Eigenvalues --- 0.08066 0.08336 0.08571 0.09618 0.12720 Eigenvalues --- 0.15294 0.15416 0.15861 0.15971 0.15977 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16023 0.16134 0.16286 0.17302 0.17854 Eigenvalues --- 0.18631 0.19348 0.21557 0.22017 0.22048 Eigenvalues --- 0.22970 0.23129 0.23175 0.23542 0.23732 Eigenvalues --- 0.24117 0.24520 0.24847 0.24994 0.25006 Eigenvalues --- 0.25238 0.25577 0.25813 0.26508 0.27730 Eigenvalues --- 0.28837 0.29462 0.29724 0.30572 0.31488 Eigenvalues --- 0.32581 0.33343 0.33843 0.34565 0.34686 Eigenvalues --- 0.34710 0.34841 0.35001 0.35072 0.35495 Eigenvalues --- 0.35532 0.35571 0.35601 0.35620 0.35717 Eigenvalues --- 0.35903 0.36023 0.36109 0.36269 0.37592 Eigenvalues --- 0.39167 0.40644 0.41360 0.42756 0.42857 Eigenvalues --- 0.43448 0.45467 0.45797 0.46111 0.46945 Eigenvalues --- 0.47016 0.47371 0.47461 0.48050 0.48406 Eigenvalues --- 0.48625 0.49017 0.50036 0.51715 0.52538 Eigenvalues --- 0.52809 0.53835 0.54418 0.55999 0.60128 Eigenvalues --- 0.65683 0.66942 1.31075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.95365996D-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: 0.29826 0.70174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 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D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 -0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 -0.00000 0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000151 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.464270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926417 6.673974 2 9 0 -1.988317 10.819631 2.821642 3 9 0 2.368676 9.374715 -0.053933 4 8 0 1.084353 8.418103 4.470988 5 7 0 1.125711 11.198072 5.088919 6 7 0 2.144365 10.918920 5.933737 7 7 0 2.700526 12.625090 4.565933 8 7 0 -0.492539 7.381484 6.490040 9 7 0 3.769657 4.254638 11.989605 10 6 0 3.060457 11.797922 5.581526 11 6 0 1.478433 12.214586 4.284377 12 6 0 -0.101714 10.427978 5.116298 13 6 0 -0.055008 9.191332 4.180184 14 6 0 -1.351366 8.339601 4.374188 15 6 0 -1.369586 7.118404 3.444111 16 6 0 -1.478641 7.879724 5.803596 17 6 0 -2.193969 7.228419 8.034295 18 6 0 -0.874671 7.012492 7.765514 19 6 0 2.985525 4.722318 11.278238 20 6 0 0.120903 6.429462 8.682175 21 6 0 -0.114491 6.371048 10.060126 22 6 0 0.818260 5.809752 10.914035 23 6 0 2.013891 5.301546 10.396985 24 6 0 2.264330 5.361440 9.023462 25 6 0 1.322308 5.921913 8.177770 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179528 9.294244 1.966886 28 6 0 1.284285 9.733446 0.659010 29 6 0 0.321841 10.524098 0.058198 30 6 0 -0.789952 10.885381 0.808474 31 6 0 -0.892051 10.445707 2.114866 32 1 0 4.019575 11.849421 6.077671 33 1 0 0.822147 12.620288 3.528137 34 1 0 0.911353 7.972157 5.323308 35 1 0 -2.207663 8.975397 4.141067 36 1 0 -2.744248 7.002557 8.934886 37 1 0 -1.027549 6.781790 10.475314 38 1 0 0.628942 5.770591 11.980286 39 1 0 3.191514 4.967166 8.624182 40 1 0 1.510961 5.962932 7.112296 41 1 0 1.954246 8.676494 2.399699 42 1 0 0.442365 10.846419 -0.968790 43 1 0 -1.578160 11.502498 0.394381 44 1 0 -0.929890 11.080879 4.842127 45 1 0 -0.239433 10.104752 6.147353 46 1 0 -0.487789 6.499158 3.616970 47 1 0 -2.260863 6.515000 3.627507 48 1 0 -1.377771 7.428477 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918438 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482545 3.870521 5.596295 2.848118 0.000000 6 N 5.978613 5.174365 6.187655 3.085020 1.352516 7 N 7.666121 5.318598 5.658464 4.507746 2.188592 8 N 2.551342 5.245507 7.415059 2.763645 4.375868 9 N 9.341927 12.661158 13.161487 9.004159 10.140078 10 C 7.255860 5.836449 6.173240 4.069577 2.084640 11 C 6.630251 4.012960 5.261021 3.821441 1.343503 12 C 4.118057 2.996350 5.826103 2.421318 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875239 2.438906 3.849365 15 C 3.697644 3.803863 5.594805 2.960661 5.057232 16 C 1.734487 4.218396 7.165716 2.938475 4.278416 17 C 1.718345 6.333312 9.531198 4.985970 5.954297 18 C 2.539999 6.338484 8.788808 4.082575 5.355816 19 C 8.187285 11.551205 12.265537 7.975708 9.148877 20 C 3.984752 7.620251 9.489287 4.755735 6.054813 21 C 4.699584 8.700389 10.838926 6.071748 7.039259 22 C 6.072197 9.922831 11.636540 6.956087 7.941064 23 C 6.758095 10.190817 11.222222 6.759763 7.983323 24 C 6.291536 9.291901 9.925541 5.608971 7.130453 25 C 4.977338 7.977216 8.987639 4.475244 6.116984 26 C 5.273802 2.369921 3.620821 2.360742 3.012519 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590389 4.070221 1.346432 4.037484 4.668444 29 C 7.836247 3.613972 2.350146 4.948672 5.138930 30 C 6.924451 2.343768 3.605938 4.797342 4.699973 31 C 5.611091 1.356890 4.059933 3.683567 3.671840 32 H 8.044534 6.910641 6.815145 4.792797 3.126712 33 H 6.809658 3.411776 5.075108 4.314636 2.133282 34 H 4.117656 4.772266 5.745057 0.977366 3.241514 35 H 2.847757 2.278199 6.220961 3.355115 4.117048 36 H 2.453565 7.246602 10.609806 6.048830 6.882615 37 H 4.423284 8.706660 11.363215 6.571878 7.290633 38 H 6.768758 10.780705 12.682224 7.975354 8.786084 39 H 7.115194 9.734036 9.767969 5.796387 7.455858 40 H 4.919356 7.364929 7.983156 3.631303 5.625759 41 H 6.569715 4.507202 2.584488 2.261353 3.778456 42 H 8.867840 4.502923 2.591051 5.991666 6.106264 43 H 7.360827 2.554630 4.506214 5.763784 5.426074 44 H 4.183529 2.295839 6.145155 3.359359 2.073677 45 H 3.538838 3.824918 6.766915 2.721653 2.044321 46 H 4.193392 4.642264 5.468432 2.623610 5.181680 47 H 3.433314 4.387887 6.569901 3.940017 5.961190 48 H 4.592840 3.471635 4.882128 3.367361 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447043 6.433759 0.000000 9 N 9.150288 11.239146 7.628151 0.000000 10 C 1.317543 1.358377 5.740566 9.923083 0.000000 11 C 2.200591 1.319583 5.666441 11.312869 2.087823 12 C 2.440103 3.603158 3.364675 10.016985 3.477428 13 C 3.301023 4.419555 2.966887 9.999303 4.296998 14 C 4.615758 5.900848 2.476369 10.045216 5.734269 15 C 5.743694 6.938868 3.180583 10.374895 6.789088 16 C 4.730732 6.443271 1.300710 8.885527 6.000417 17 C 6.070691 8.069056 2.302828 7.749367 7.382779 18 C 5.265944 7.383807 1.381671 6.857002 6.569275 19 C 8.226124 10.372563 6.488060 1.157424 9.084179 20 C 5.639463 7.872973 2.467410 5.383526 6.861149 21 C 6.543139 8.787692 3.729533 4.825835 7.719399 22 C 7.257102 9.502114 4.874450 3.505135 8.325940 23 C 7.175828 9.386530 5.086507 2.591364 8.153947 24 C 6.359747 8.533490 4.254307 3.505570 7.342278 25 C 5.539092 7.738051 2.876186 4.826946 6.655007 26 C 4.021791 4.375264 4.426472 11.336550 4.656874 27 C 4.393904 4.490324 5.187811 11.513526 4.782460 28 C 5.474288 5.062745 6.533738 12.828748 5.625656 29 C 6.164368 5.512892 7.204709 13.912297 6.295220 30 C 5.905900 5.415581 6.681762 13.775865 6.200033 31 C 4.901788 4.864570 5.356418 12.552741 5.428493 32 H 2.098323 2.151024 6.363307 9.627780 1.081073 33 H 3.229524 2.146008 6.160060 12.258400 3.146860 34 H 3.252131 5.042275 1.918611 8.150421 4.395657 35 H 5.092258 6.131157 3.316607 10.936794 6.147736 36 H 6.945742 8.963604 3.345303 7.701514 8.242278 37 H 6.913958 9.108430 4.065498 5.629632 8.113109 38 H 8.084712 10.307679 5.830566 3.487447 9.120587 39 H 6.615013 8.680683 4.894460 3.488268 7.478914 40 H 5.133422 7.230725 2.532490 5.639868 6.228266 41 H 4.189754 4.565184 4.939098 10.715168 4.592498 42 H 7.109637 6.236675 8.277316 14.914504 7.118034 43 H 6.699419 6.080231 7.437633 14.682637 6.964949 44 H 3.266326 3.954844 4.073379 10.943936 4.121132 45 H 2.528042 4.182864 2.756390 9.188501 3.751834 46 H 5.641803 6.970862 3.005503 9.657366 6.672813 47 H 6.642233 7.926489 3.474459 10.554672 7.748801 48 H 6.090222 6.952530 4.187061 11.338877 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976895 2.526363 1.506948 2.481667 17 C 7.239494 4.809305 4.825178 3.916770 4.664922 18 C 6.687091 4.391054 4.274784 3.672812 4.350941 19 C 10.359512 8.947351 8.921843 8.919600 9.278026 20 C 7.392643 5.362198 5.284580 4.937100 5.489400 21 C 8.369207 6.395333 6.521599 6.142878 6.775357 22 C 9.241758 7.469144 7.585673 7.340096 7.892972 23 C 9.243420 7.657790 7.619671 7.538489 7.943007 24 C 8.369120 6.821576 6.595813 6.599883 6.886322 25 C 7.401392 5.630725 5.344791 5.240323 5.575429 26 C 3.313426 2.515639 1.525462 2.537342 2.997907 27 C 3.740122 3.584095 2.536407 3.621032 3.662575 28 C 4.397390 4.719193 3.806082 4.763613 4.651694 29 C 4.696387 5.076713 4.348454 5.118537 5.091569 30 C 4.358240 4.386370 3.844265 4.417069 4.633861 31 C 3.668093 3.103795 2.557271 3.122689 3.614675 32 H 3.131557 4.464275 5.221888 6.638351 7.639451 33 H 1.080373 2.860420 3.598932 4.874859 5.922963 34 H 4.404448 2.664623 1.930537 2.481076 3.076192 35 H 4.909194 2.737899 2.163811 1.091708 2.153264 36 H 8.162323 5.770451 5.884721 4.952552 5.661425 37 H 8.609467 6.547588 6.810315 6.305186 7.047561 38 H 10.073417 8.327031 8.544639 8.268867 8.870006 39 H 8.619376 7.278123 6.937766 7.076265 7.229426 40 H 6.861586 5.149890 4.633801 4.619384 4.805024 41 H 4.036893 3.830741 2.733548 3.865122 3.816582 42 H 5.526399 6.123677 5.431264 6.168389 6.054333 43 H 4.998190 5.062706 4.689753 5.088636 5.344589 44 H 2.719631 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183664 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761674 10.287682 6.766973 27 C 4.877199 7.243035 6.561266 10.529264 7.377178 28 C 6.126729 8.530429 7.909935 11.864805 8.754481 29 C 6.576020 8.989378 8.553697 12.909111 9.548790 30 C 5.870222 8.219313 7.962842 12.722166 9.092856 31 C 4.531565 6.861892 6.611890 11.478682 7.764396 32 H 6.787046 7.986874 7.085078 8.883172 7.166522 33 H 5.739712 7.646873 7.230625 11.274848 8.085925 34 H 2.439527 4.188749 3.174147 7.094000 3.779776 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742004 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784774 4.022194 2.686915 4.590047 2.148123 41 H 4.899598 7.145157 6.289964 9.773816 6.919523 42 H 7.639159 10.054636 9.629208 13.927022 10.618567 43 H 6.511067 8.775833 8.659599 13.610892 9.864585 44 H 3.387173 5.160356 5.010091 9.858259 6.122565 45 H 2.569933 3.956520 3.547400 8.105364 4.479165 46 H 2.769311 4.791203 4.198048 8.597447 5.102123 47 H 2.685090 4.464664 4.392281 9.448385 5.588363 48 H 3.436944 5.698699 5.407168 10.257782 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070354 9.025222 7.924637 6.718102 27 C 8.701729 9.608521 9.365061 8.151013 7.068810 28 C 10.081829 10.989908 10.723909 9.488887 8.429767 29 C 10.838670 11.845703 11.705921 10.526265 9.386612 30 C 10.316420 11.422378 11.444662 10.359951 9.132588 31 C 8.962957 10.091710 10.173514 9.140088 7.882062 32 H 7.934924 8.373556 8.096537 7.338425 6.842588 33 H 9.088299 10.046637 10.107686 9.217884 8.169301 34 H 5.104249 5.995072 5.838660 4.726260 3.538409 35 H 6.797004 8.065396 8.393760 7.543023 6.170853 36 H 2.929265 4.246325 5.260329 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262983 9.055528 8.680461 7.413499 6.432197 42 H 11.915369 12.911655 12.743475 11.543381 10.425191 43 H 11.040867 12.198906 12.304744 11.266693 10.006837 44 H 7.076362 8.228540 8.539495 7.771653 6.543228 45 H 5.409802 6.502846 6.797620 6.086037 4.904872 46 H 6.455232 7.445012 7.325386 6.172416 4.940704 47 H 6.782789 7.941780 8.097644 7.136134 5.822007 48 H 7.837333 8.942451 8.944977 7.838090 6.554929 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611893 6.428144 7.187751 7.198982 33 H 3.166882 3.691585 4.096256 4.084703 3.606290 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762823 4.037547 4.989294 5.046452 4.094400 36 H 7.309001 8.318706 9.600883 10.029843 9.215973 37 H 8.331268 9.142044 10.507934 11.150876 10.504461 38 H 10.045627 10.629556 12.012701 12.838471 12.368659 39 H 8.148531 8.190927 9.476228 10.606158 10.581239 40 H 5.904579 6.138626 7.477503 8.484017 8.322432 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921037 4.976225 4.040811 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319623 3.649004 4.727620 5.433277 5.217078 47 H 4.007772 4.724209 5.633688 5.956777 5.404698 48 H 2.671907 3.194783 3.927232 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026259 4.983545 0.000000 35 H 2.828097 7.126635 4.779191 3.483165 0.000000 36 H 7.861208 8.798015 8.573857 5.229440 5.211595 37 H 9.129060 8.396047 9.261356 5.632005 6.806414 38 H 11.022552 9.126304 10.880924 7.017265 8.931432 39 H 9.437219 7.384838 9.494939 5.012472 8.081791 40 H 7.130501 6.481847 7.592171 2.756265 5.633056 41 H 3.363428 5.278307 4.255412 3.182955 4.521414 42 H 3.383810 7.965868 4.849041 6.933385 6.052603 43 H 2.132516 7.984658 4.102603 6.554029 4.562912 44 H 2.800505 5.158917 2.676936 3.644977 2.560711 45 H 4.099160 4.603028 3.783539 2.559555 3.028953 46 H 4.242051 7.415975 6.260356 2.653095 3.060131 47 H 4.428565 8.596700 6.840276 3.880980 2.513987 48 H 3.069154 7.887764 5.750825 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317048 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814565 10.098928 7.350791 5.456051 42 H 11.091104 12.233126 13.909616 11.582251 9.502331 43 H 9.723655 11.145110 13.113324 11.540796 9.239039 44 H 6.056012 7.086924 9.032299 8.286579 6.107766 45 H 4.864982 5.513117 7.318616 6.655890 4.598877 46 H 5.798728 6.885354 8.468941 6.399722 4.062000 47 H 5.351603 6.963096 8.869839 7.555857 5.164804 48 H 6.691853 8.110827 9.929636 8.105741 5.719979 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975350 4.514473 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490856 6.386944 6.050405 4.763258 4.411896 47 H 4.893538 6.869831 5.982836 4.908569 4.829299 48 H 3.558073 5.131258 4.544434 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454554101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000030 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000047 0.000000786 0.000000267 2 9 0.000000294 0.000001142 0.000000693 3 9 -0.000000460 0.000000409 -0.000000048 4 8 -0.000000208 -0.000000002 -0.000000089 5 7 0.000000743 -0.000000178 0.000000204 6 7 0.000000821 -0.000000615 0.000000300 7 7 0.000000893 -0.000000566 0.000000369 8 7 -0.000000141 -0.000000106 -0.000000109 9 7 -0.000000419 -0.000002211 -0.000001120 10 6 0.000001015 -0.000000841 0.000000340 11 6 0.000001016 0.000000061 0.000000524 12 6 0.000000432 0.000000163 0.000000395 13 6 0.000000156 0.000000308 0.000000224 14 6 -0.000000222 0.000000633 0.000000172 15 6 -0.000000632 0.000000826 -0.000000065 16 6 -0.000000367 0.000000604 0.000000060 17 6 -0.000000074 0.000000335 0.000000079 18 6 -0.000000168 -0.000000047 -0.000000128 19 6 -0.000000554 -0.000001697 -0.000001112 20 6 -0.000000221 -0.000000501 -0.000000342 21 6 -0.000000071 -0.000000683 -0.000000277 22 6 -0.000000079 -0.000001114 -0.000000547 23 6 -0.000000316 -0.000001395 -0.000000716 24 6 -0.000000519 -0.000001228 -0.000000736 25 6 -0.000000380 -0.000000797 -0.000000594 26 6 -0.000000014 0.000000550 0.000000235 27 6 -0.000000215 0.000000390 0.000000054 28 6 -0.000000113 0.000000560 0.000000034 29 6 -0.000000097 0.000000951 0.000000382 30 6 0.000000121 0.000001146 0.000000553 31 6 0.000000244 0.000000946 0.000000447 32 1 0.000001044 -0.000001180 0.000000157 33 1 0.000000991 0.000000154 0.000000710 34 1 -0.000000161 -0.000000118 -0.000000221 35 1 -0.000000032 0.000000953 0.000000385 36 1 -0.000000019 0.000000294 0.000000093 37 1 0.000000101 -0.000000461 -0.000000151 38 1 -0.000000024 -0.000001218 -0.000000535 39 1 -0.000000674 -0.000001412 -0.000000976 40 1 -0.000000565 -0.000000646 -0.000000590 41 1 -0.000000307 0.000000077 -0.000000145 42 1 -0.000000082 0.000001101 0.000000395 43 1 0.000000259 0.000001440 0.000000753 44 1 0.000000690 0.000000465 0.000000626 45 1 0.000000548 0.000000043 0.000000353 46 1 -0.000000809 0.000000565 -0.000000266 47 1 -0.000000792 0.000001080 -0.000000053 48 1 -0.000000679 0.000001033 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002211 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 0.000000311 RMS 0.000000060 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 90 106 DE= -2.73D-11 DEPred=-7.46D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00255 0.00294 0.00316 0.00443 0.00570 Eigenvalues --- 0.00854 0.01017 0.01294 0.01537 0.01649 Eigenvalues --- 0.01842 0.01941 0.01977 0.02126 0.02135 Eigenvalues --- 0.02178 0.02189 0.02219 0.02229 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02268 0.02283 Eigenvalues --- 0.02295 0.02299 0.02309 0.02357 0.02482 Eigenvalues --- 0.02515 0.02634 0.02941 0.03350 0.04385 Eigenvalues --- 0.04759 0.05004 0.05171 0.05400 0.05565 Eigenvalues --- 0.05614 0.05985 0.06666 0.07057 0.07273 Eigenvalues --- 0.07356 0.08435 0.08569 0.09576 0.12760 Eigenvalues --- 0.15433 0.15668 0.15880 0.15974 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16021 Eigenvalues --- 0.16037 0.16117 0.16197 0.17191 0.18183 Eigenvalues --- 0.19001 0.19449 0.21184 0.22018 0.22111 Eigenvalues --- 0.22676 0.23078 0.23134 0.23428 0.23676 Eigenvalues --- 0.23965 0.24419 0.24676 0.24988 0.25006 Eigenvalues --- 0.25048 0.25409 0.25819 0.26754 0.27453 Eigenvalues --- 0.28691 0.29390 0.29708 0.30673 0.31293 Eigenvalues --- 0.32495 0.33075 0.33908 0.34527 0.34664 Eigenvalues --- 0.34715 0.34958 0.35025 0.35344 0.35483 Eigenvalues --- 0.35539 0.35569 0.35607 0.35625 0.35717 Eigenvalues --- 0.35896 0.36016 0.36090 0.36291 0.37534 Eigenvalues --- 0.39424 0.40834 0.41144 0.42792 0.42920 Eigenvalues --- 0.43380 0.45490 0.45831 0.46108 0.46622 Eigenvalues --- 0.47146 0.47173 0.47476 0.47800 0.48369 Eigenvalues --- 0.48533 0.48690 0.50478 0.51764 0.52630 Eigenvalues --- 0.52888 0.54057 0.54870 0.55938 0.60003 Eigenvalues --- 0.65501 0.66914 1.31311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.21160836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72943 0.27057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.367214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978207 7.926428 6.673977 2 9 0 -1.988320 10.819626 2.821639 3 9 0 2.368681 9.374719 -0.053930 4 8 0 1.084354 8.418107 4.470991 5 7 0 1.125705 11.198075 5.088921 6 7 0 2.144355 10.918928 5.933745 7 7 0 2.700519 12.625095 4.565938 8 7 0 -0.492539 7.381479 6.490037 9 7 0 3.769655 4.254627 11.989598 10 6 0 3.060447 11.797931 5.581536 11 6 0 1.478428 12.214588 4.284379 12 6 0 -0.101719 10.427979 5.116298 13 6 0 -0.055009 9.191332 4.180184 14 6 0 -1.351365 8.339598 4.374186 15 6 0 -1.369579 7.118399 3.444111 16 6 0 -1.478641 7.879724 5.803595 17 6 0 -2.193965 7.228431 8.034298 18 6 0 -0.874670 7.012495 7.765514 19 6 0 2.985524 4.722310 11.278232 20 6 0 0.120904 6.429462 8.682173 21 6 0 -0.114481 6.371064 10.060127 22 6 0 0.818270 5.809766 10.914034 23 6 0 2.013891 5.301540 10.396981 24 6 0 2.264320 5.361417 9.023456 25 6 0 1.322299 5.921894 8.177764 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179531 9.294246 1.966888 28 6 0 1.284288 9.733448 0.659012 29 6 0 0.321844 10.524097 0.058198 30 6 0 -0.789951 10.885378 0.808473 31 6 0 -0.892051 10.445705 2.114865 32 1 0 4.019562 11.849434 6.077685 33 1 0 0.822146 12.620286 3.528133 34 1 0 0.911353 7.972158 5.323308 35 1 0 -2.207663 8.975391 4.141062 36 1 0 -2.744242 7.002575 8.934892 37 1 0 -1.027531 6.781822 10.475317 38 1 0 0.628959 5.770619 11.980288 39 1 0 3.191497 4.967128 8.624173 40 1 0 1.510945 5.962899 7.112289 41 1 0 1.954249 8.676498 2.399703 42 1 0 0.442368 10.846418 -0.968790 43 1 0 -1.578161 11.502494 0.394378 44 1 0 -0.929895 11.080878 4.842125 45 1 0 -0.239439 10.104753 6.147352 46 1 0 -0.487781 6.499156 3.616974 47 1 0 -2.260855 6.514993 3.627505 48 1 0 -1.377762 7.428471 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647505 4.234263 4.799949 0.000000 5 N 5.482533 3.870522 5.596296 2.848117 0.000000 6 N 5.978599 5.174366 6.187661 3.085022 1.352515 7 N 7.666109 5.318600 5.658466 4.507743 2.188592 8 N 2.551342 5.245508 7.415058 2.763646 4.375870 9 N 9.341927 12.661160 13.161483 9.004158 10.140083 10 C 7.255846 5.836451 6.173246 4.069578 2.084640 11 C 6.630240 4.012962 5.261019 3.821438 1.343503 12 C 4.118046 2.996349 5.826104 2.421318 1.449264 13 C 4.045253 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875238 2.438906 3.849365 15 C 3.697652 3.803865 5.594805 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278414 17 C 1.718345 6.333308 9.531197 4.985967 5.954286 18 C 2.539999 6.338483 8.788807 4.082573 5.355812 19 C 8.187284 11.551206 12.265533 7.975707 9.148881 20 C 3.984752 7.620251 9.489285 4.755733 6.054812 21 C 4.699585 8.700384 10.838919 6.071740 7.039245 22 C 6.072198 9.922828 11.636533 6.956080 7.941054 23 C 6.758094 10.190818 11.222219 6.759762 7.983326 24 C 6.291536 9.291906 9.925544 5.608976 7.130469 25 C 4.977338 7.977221 8.987642 4.475251 6.117000 26 C 5.273799 2.369921 3.620821 2.360742 3.012520 27 C 6.427627 3.618378 2.346115 2.654658 3.657124 28 C 7.590388 4.070221 1.346432 4.037484 4.668445 29 C 7.836246 3.613973 2.350146 4.948672 5.138931 30 C 6.924448 2.343768 3.605938 4.797342 4.699974 31 C 5.611087 1.356890 4.059933 3.683567 3.671841 32 H 8.044520 6.910643 6.815154 4.792798 3.126712 33 H 6.809648 3.411778 5.075101 4.314632 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241516 35 H 2.847757 2.278199 6.220959 3.355115 4.117050 36 H 2.453565 7.246597 10.609805 6.048826 6.882602 37 H 4.423285 8.706650 11.363204 6.571866 7.290608 38 H 6.768759 10.780699 12.682214 7.975344 8.786067 39 H 7.115193 9.734045 9.767976 5.796398 7.455884 40 H 4.919355 7.364939 7.983164 3.631319 5.625788 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867838 4.502923 2.591051 5.991666 6.106265 43 H 7.360824 2.554630 4.506214 5.763783 5.426075 44 H 4.183517 2.295839 6.145155 3.359359 2.073677 45 H 3.538825 3.824918 6.766915 2.721653 2.044321 46 H 4.193399 4.642266 5.468434 2.623609 5.181679 47 H 3.433327 4.387888 6.569901 3.940017 5.961190 48 H 4.592847 3.471638 4.882128 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447046 6.433761 0.000000 9 N 9.150293 11.239151 7.628150 0.000000 10 C 1.317543 1.358377 5.740569 9.923087 0.000000 11 C 2.200591 1.319582 5.666443 11.312873 2.087823 12 C 2.440102 3.603158 3.364678 10.016989 3.477428 13 C 3.301025 4.419554 2.966888 9.999303 4.297000 14 C 4.615759 5.900849 2.476368 10.045214 5.734270 15 C 5.743695 6.938868 3.180578 10.374887 6.789089 16 C 4.730730 6.443269 1.300711 8.885527 6.000415 17 C 6.070677 8.069044 2.302828 7.749366 7.382765 18 C 5.265939 7.383802 1.381671 6.857002 6.569269 19 C 8.226129 10.372566 6.488060 1.157424 9.084182 20 C 5.639461 7.872971 2.467410 5.383526 6.861146 21 C 6.543121 8.787675 3.729532 4.825834 7.719379 22 C 7.257088 9.502100 4.874449 3.505135 8.325925 23 C 7.175831 9.386531 5.086507 2.591363 8.153949 24 C 6.359767 8.533508 4.254308 3.505570 7.342298 25 C 5.539112 7.738067 2.876187 4.826946 6.655026 26 C 4.021795 4.375265 4.426472 11.336549 4.656877 27 C 4.393909 4.490325 5.187810 11.513524 4.782465 28 C 5.474293 5.062746 6.533738 12.828746 5.625662 29 C 6.164373 5.512895 7.204708 13.912296 6.295226 30 C 5.905904 5.415583 6.681762 13.775865 6.200037 31 C 4.901791 4.864572 5.356419 12.552741 5.428496 32 H 2.098323 2.151024 6.363309 9.627785 1.081073 33 H 3.229524 2.146008 6.160062 12.258403 3.146860 34 H 3.252136 5.042276 1.918611 8.150420 4.395660 35 H 5.092260 6.131158 3.316608 10.936794 6.147737 36 H 6.945725 8.963588 3.345303 7.701513 8.242260 37 H 6.913927 9.108400 4.065496 5.629632 8.113076 38 H 8.084689 10.307656 5.830565 3.487447 9.120562 39 H 6.615046 8.680713 4.894461 3.488268 7.478949 40 H 5.133459 7.230756 2.532492 5.639868 6.228303 41 H 4.189760 4.565184 4.939097 10.715164 4.592503 42 H 7.109642 6.236678 8.277316 14.914502 7.118039 43 H 6.699422 6.080234 7.437633 14.682637 6.964953 44 H 3.266325 3.954844 4.073382 10.943941 4.121132 45 H 2.528040 4.182863 2.756395 9.188506 3.751833 46 H 5.641804 6.970861 3.005497 9.657355 6.672813 47 H 6.642233 7.926489 3.474454 10.554663 7.748801 48 H 6.090224 6.952530 4.187056 11.338868 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976894 2.526363 1.506948 2.481668 17 C 7.239484 4.809296 4.825175 3.916770 4.664926 18 C 6.687088 4.391051 4.274783 3.672812 4.350940 19 C 10.359515 8.947355 8.921843 8.919598 9.278018 20 C 7.392642 5.362198 5.284579 4.937099 5.489396 21 C 8.369193 6.395324 6.521593 6.142876 6.775356 22 C 9.241747 7.469138 7.585667 7.340094 7.892969 23 C 9.243422 7.657793 7.619671 7.538488 7.943000 24 C 8.369136 6.821589 6.595818 6.599882 6.886312 25 C 7.401407 5.630738 5.344797 5.240323 5.575420 26 C 3.313426 2.515640 1.525462 2.537342 2.997907 27 C 3.740120 3.584095 2.536407 3.621032 3.662575 28 C 4.397389 4.719193 3.806082 4.763613 4.651695 29 C 4.696387 5.076713 4.348454 5.118537 5.091571 30 C 4.358241 4.386369 3.844265 4.417069 4.633863 31 C 3.668094 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598930 4.874859 5.922961 34 H 4.404448 2.664625 1.930537 2.481075 3.076188 35 H 4.909195 2.737900 2.163811 1.091708 2.153264 36 H 8.162310 5.770441 5.884716 4.952553 5.661431 37 H 8.609442 6.547570 6.810304 6.305183 7.047563 38 H 10.073398 8.327020 8.544631 8.268865 8.870005 39 H 8.619402 7.278142 6.937776 7.076266 7.229414 40 H 6.861614 5.149913 4.633814 4.619385 4.805011 41 H 4.036891 3.830741 2.733548 3.865122 3.816581 42 H 5.526399 6.123677 5.431264 6.168389 6.054335 43 H 4.998191 5.062706 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080918 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933607 3.763208 2.452062 2.418972 25 C 4.161136 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287682 6.766971 27 C 4.877199 7.243033 6.561265 10.529262 7.377177 28 C 6.126728 8.530428 7.909934 11.864803 8.754479 29 C 6.576020 8.989376 8.553696 12.909109 9.548788 30 C 5.870221 8.219311 7.962840 12.722165 9.092855 31 C 4.531564 6.861889 6.611889 11.478682 7.764395 32 H 6.787043 7.986859 7.085072 8.883176 7.166518 33 H 5.739710 7.646865 7.230622 11.274851 8.085924 34 H 2.439526 4.188746 3.174145 7.093999 3.779774 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673056 3.401434 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784775 4.022192 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054635 9.629207 13.927020 10.618565 43 H 6.511067 8.775831 8.659598 13.610892 9.864584 44 H 3.387172 5.160348 5.010089 9.858264 6.122566 45 H 2.569931 3.956509 3.547397 8.105369 4.479166 46 H 2.769311 4.791207 4.198046 8.597436 5.102117 47 H 2.685091 4.464671 4.392281 9.448377 5.588359 48 H 3.436944 5.698703 5.407167 10.257774 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031445 9.070348 9.025222 7.924642 6.718107 27 C 8.701723 9.608514 9.365059 8.151016 7.068814 28 C 10.081822 10.989902 10.723906 9.488890 8.429771 29 C 10.838664 11.845697 11.705920 10.526269 9.386615 30 C 10.316414 11.422373 11.444661 10.359955 9.132593 31 C 8.962952 10.091706 10.173514 9.140093 7.882066 32 H 7.934902 8.373538 8.096539 7.338447 6.842608 33 H 9.088288 10.046628 10.107689 9.217897 8.169314 34 H 5.104242 5.995067 5.838660 4.726265 3.538415 35 H 6.797004 8.065396 8.393761 7.543024 6.170855 36 H 2.929267 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262976 9.055521 8.680459 7.413502 6.432201 42 H 11.915363 12.911649 12.743473 11.543384 10.425194 43 H 11.040862 12.198902 12.304744 11.266697 10.006841 44 H 7.076354 8.228535 8.539499 7.771665 6.543240 45 H 5.409792 6.502840 6.797624 6.086051 4.904887 46 H 6.455229 7.445007 7.325377 6.172403 4.940692 47 H 6.782791 7.941779 8.097637 7.136121 5.821994 48 H 7.837331 8.942447 8.944970 7.838081 6.554920 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611900 6.428152 7.187758 7.198988 33 H 3.166878 3.691579 4.096250 4.084698 3.606288 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308998 8.318704 9.600881 10.029841 9.215970 37 H 8.331258 9.142033 10.507923 11.150865 10.504451 38 H 10.045619 10.629547 12.012692 12.838462 12.368651 39 H 8.148539 8.190934 9.476236 10.606165 10.581247 40 H 5.904590 6.138637 7.477513 8.484025 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921037 4.976225 4.040811 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319624 3.649005 4.727622 5.433279 5.217080 47 H 4.007772 4.724209 5.633688 5.956778 5.404699 48 H 2.671907 3.194782 3.927232 4.236243 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026263 4.983544 0.000000 35 H 2.828096 7.126637 4.779192 3.483165 0.000000 36 H 7.861204 8.797995 8.573847 5.229436 5.211596 37 H 9.129050 8.396011 9.261335 5.631995 6.806412 38 H 11.022544 9.126275 10.880909 7.017257 8.931431 39 H 9.437228 7.384878 9.494961 5.012482 8.081793 40 H 7.130511 6.481886 7.592195 2.756281 5.633058 41 H 3.363428 5.278313 4.255405 3.182954 4.521413 42 H 3.383810 7.965875 4.849036 6.933384 6.052602 43 H 2.132515 7.984663 4.102603 6.554029 4.562911 44 H 2.800505 5.158916 2.676939 3.644979 2.560713 45 H 4.099159 4.603027 3.783540 2.559557 3.028954 46 H 4.242053 7.415976 6.260354 2.653090 3.060131 47 H 4.428566 8.596701 6.840276 3.880976 2.513987 48 H 3.069156 7.887767 5.750824 3.754154 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814554 10.098918 7.350799 5.456062 42 H 11.091102 12.233116 13.909607 11.582258 9.502339 43 H 9.723651 11.145100 13.113317 11.540804 9.239048 44 H 6.056001 7.086908 9.032289 8.286598 6.107786 45 H 4.864969 5.513097 7.318605 6.655911 4.598902 46 H 5.798733 6.885354 8.468937 6.399706 4.061983 47 H 5.351613 6.963104 8.869842 7.555840 5.164785 48 H 6.691858 8.110828 9.929634 8.105729 5.719967 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975350 4.514472 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490856 6.386947 6.050408 4.763259 4.411895 47 H 4.893537 6.869832 5.982838 4.908570 4.829299 48 H 3.558071 5.131259 4.544437 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455784043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000048 0.000000732 0.000000290 2 9 0.000000344 0.000001149 0.000000674 3 9 -0.000000403 0.000000380 -0.000000093 4 8 -0.000000149 -0.000000039 -0.000000136 5 7 0.000000639 -0.000000144 0.000000415 6 7 0.000000828 -0.000000656 0.000000210 7 7 0.000001055 -0.000000475 0.000000549 8 7 -0.000000220 0.000000097 -0.000000110 9 7 -0.000000552 -0.000002115 -0.000001232 10 6 0.000000965 -0.000000825 0.000000155 11 6 0.000001027 -0.000000139 0.000000476 12 6 0.000000501 0.000000161 0.000000396 13 6 0.000000035 0.000000355 0.000000164 14 6 -0.000000200 0.000000640 0.000000156 15 6 -0.000000633 0.000000853 -0.000000053 16 6 -0.000000084 0.000000515 0.000000117 17 6 -0.000000052 0.000000269 0.000000052 18 6 -0.000000171 -0.000000081 -0.000000073 19 6 -0.000000154 -0.000001936 -0.000000766 20 6 -0.000000224 -0.000000508 -0.000000352 21 6 -0.000000087 -0.000000691 -0.000000381 22 6 -0.000000285 -0.000001090 -0.000000515 23 6 -0.000000423 -0.000001327 -0.000000824 24 6 -0.000000463 -0.000001139 -0.000000918 25 6 -0.000000482 -0.000000723 -0.000000566 26 6 0.000000016 0.000000561 0.000000247 27 6 -0.000000181 0.000000377 0.000000022 28 6 -0.000000235 0.000000577 0.000000122 29 6 -0.000000059 0.000000953 0.000000360 30 6 0.000000141 0.000001152 0.000000527 31 6 0.000000167 0.000000950 0.000000500 32 1 0.000001028 -0.000001192 0.000000138 33 1 0.000000937 0.000000213 0.000000672 34 1 -0.000000177 -0.000000144 -0.000000145 35 1 -0.000000025 0.000000965 0.000000386 36 1 -0.000000035 0.000000263 0.000000086 37 1 0.000000072 -0.000000537 -0.000000150 38 1 -0.000000037 -0.000001288 -0.000000510 39 1 -0.000000624 -0.000001361 -0.000000954 40 1 -0.000000527 -0.000000598 -0.000000586 41 1 -0.000000316 0.000000067 -0.000000166 42 1 -0.000000088 0.000001104 0.000000398 43 1 0.000000267 0.000001455 0.000000754 44 1 0.000000666 0.000000481 0.000000595 45 1 0.000000546 0.000000053 0.000000358 46 1 -0.000000810 0.000000567 -0.000000262 47 1 -0.000000806 0.000001077 -0.000000045 48 1 -0.000000682 0.000001040 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 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 0.000000293 RMS 0.000000067 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= -2.27D-12 DEPred=-1.37D-11 R= 1.66D-01 Trust test= 1.66D-01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00182 0.00281 0.00312 0.00441 0.00665 Eigenvalues --- 0.00855 0.01010 0.01323 0.01616 0.01666 Eigenvalues --- 0.01845 0.01960 0.01993 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02221 0.02229 0.02235 Eigenvalues --- 0.02238 0.02239 0.02263 0.02265 0.02282 Eigenvalues --- 0.02296 0.02301 0.02333 0.02370 0.02499 Eigenvalues --- 0.02527 0.02665 0.02928 0.03334 0.04385 Eigenvalues --- 0.04715 0.04956 0.05181 0.05396 0.05557 Eigenvalues --- 0.05614 0.05989 0.06780 0.07046 0.07529 Eigenvalues --- 0.07844 0.08303 0.08558 0.09621 0.12750 Eigenvalues --- 0.15394 0.15507 0.15841 0.15960 0.15977 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16024 0.16118 0.16243 0.17119 0.18030 Eigenvalues --- 0.18767 0.19316 0.21615 0.22013 0.22041 Eigenvalues --- 0.22925 0.23102 0.23168 0.23424 0.23709 Eigenvalues --- 0.24087 0.24509 0.24763 0.24985 0.25003 Eigenvalues --- 0.25123 0.25335 0.25810 0.26514 0.27238 Eigenvalues --- 0.28677 0.29323 0.29463 0.30569 0.31171 Eigenvalues --- 0.32916 0.33106 0.33932 0.34513 0.34666 Eigenvalues --- 0.34707 0.34890 0.35004 0.35206 0.35487 Eigenvalues --- 0.35533 0.35571 0.35601 0.35619 0.35720 Eigenvalues --- 0.35909 0.35983 0.36094 0.36295 0.37531 Eigenvalues --- 0.38944 0.40540 0.40939 0.42773 0.42903 Eigenvalues --- 0.43406 0.45485 0.45987 0.46111 0.46525 Eigenvalues --- 0.47068 0.47279 0.47491 0.47803 0.48214 Eigenvalues --- 0.48565 0.48684 0.49898 0.51804 0.52595 Eigenvalues --- 0.52936 0.53553 0.54359 0.55875 0.60069 Eigenvalues --- 0.64811 0.66825 1.31106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.00796677D-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: 0.62016 0.37984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 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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 0.000015 0.000004 NO Predicted change in Energy=-1.776186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926431 6.673979 2 9 0 -1.988315 10.819628 2.821642 3 9 0 2.368679 9.374713 -0.053932 4 8 0 1.084357 8.418103 4.470990 5 7 0 1.125710 11.198079 5.088913 6 7 0 2.144373 10.918928 5.933720 7 7 0 2.700510 12.625111 4.565923 8 7 0 -0.492537 7.381483 6.490042 9 7 0 3.769647 4.254615 11.989604 10 6 0 3.060456 11.797938 5.581507 11 6 0 1.478417 12.214602 4.284377 12 6 0 -0.101711 10.427979 5.116299 13 6 0 -0.055005 9.191332 4.180185 14 6 0 -1.351362 8.339600 4.374190 15 6 0 -1.369580 7.118402 3.444115 16 6 0 -1.478638 7.879727 5.803598 17 6 0 -2.193965 7.228432 8.034300 18 6 0 -0.874670 7.012496 7.765518 19 6 0 2.985517 4.722300 11.278237 20 6 0 0.120903 6.429461 8.682177 21 6 0 -0.114493 6.371043 10.060128 22 6 0 0.818256 5.809741 10.914036 23 6 0 2.013886 5.301534 10.396986 24 6 0 2.264326 5.361432 9.023464 25 6 0 1.322307 5.921911 8.177772 26 6 0 0.070371 9.649148 2.730455 27 6 0 1.179532 9.294243 1.966887 28 6 0 1.284288 9.733444 0.659011 29 6 0 0.321843 10.524093 0.058197 30 6 0 -0.789950 10.885376 0.808473 31 6 0 -0.892049 10.445704 2.114866 32 1 0 4.019578 11.849439 6.077644 33 1 0 0.822122 12.620306 3.528145 34 1 0 0.911356 7.972157 5.323309 35 1 0 -2.207659 8.975396 4.141066 36 1 0 -2.744244 7.002575 8.934893 37 1 0 -1.027551 6.781785 10.475317 38 1 0 0.628936 5.770577 11.980287 39 1 0 3.191510 4.967157 8.624183 40 1 0 1.510961 5.962933 7.112299 41 1 0 1.954250 8.676495 2.399701 42 1 0 0.442366 10.846412 -0.968791 43 1 0 -1.578160 11.502491 0.394379 44 1 0 -0.929891 11.080876 4.842130 45 1 0 -0.239425 10.104753 6.147354 46 1 0 -0.487784 6.499156 3.616977 47 1 0 -2.260858 6.514997 3.627511 48 1 0 -1.377764 7.428473 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647506 4.234263 4.799949 0.000000 5 N 5.482539 3.870516 5.596293 2.848123 0.000000 6 N 5.978614 5.174360 6.187640 3.085018 1.352516 7 N 7.666114 5.318588 5.658468 4.507758 2.188592 8 N 2.551342 5.245508 7.415060 2.763647 4.375876 9 N 9.341927 12.661163 13.161492 9.004164 10.140100 10 C 7.255859 5.836441 6.173229 4.069582 2.084640 11 C 6.630241 4.012952 5.261032 3.821454 1.343503 12 C 4.118049 2.996350 5.826104 2.421318 1.449264 13 C 4.045254 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697649 3.803864 5.594806 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938475 4.278418 17 C 1.718345 6.333308 9.531198 4.985969 5.954296 18 C 2.539999 6.338483 8.788810 4.082576 5.355822 19 C 8.187285 11.551209 12.265541 7.975712 9.148897 20 C 3.984752 7.620252 9.489289 4.755737 6.054824 21 C 4.699584 8.700391 10.838929 6.071751 7.039273 22 C 6.072197 9.922835 11.636544 6.956091 7.941081 23 C 6.758095 10.190820 11.222225 6.759767 7.983341 24 C 6.291537 9.291903 9.925544 5.608973 7.130469 25 C 4.977339 7.977216 8.987641 4.475246 6.116997 26 C 5.273799 2.369921 3.620821 2.360742 3.012516 27 C 6.427628 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836245 3.613972 2.350146 4.948672 5.138926 30 C 6.924447 2.343768 3.605938 4.797342 4.699969 31 C 5.611087 1.356890 4.059933 3.683567 3.671835 32 H 8.044537 6.910632 6.815127 4.792799 3.126712 33 H 6.809642 3.411766 5.075134 4.314653 2.133282 34 H 4.117655 4.772266 5.745057 0.977366 3.241521 35 H 2.847756 2.278198 6.220959 3.355115 4.117048 36 H 2.453565 7.246597 10.609807 6.048829 6.882612 37 H 4.423283 8.706663 11.363218 6.571881 7.290646 38 H 6.768758 10.780710 12.682229 7.975359 8.786102 39 H 7.115194 9.734037 9.767972 5.796390 7.455873 40 H 4.919356 7.364928 7.983156 3.631304 5.625768 41 H 6.569715 4.507202 2.584488 2.261353 3.778455 42 H 8.867837 4.502923 2.591051 5.991666 6.106260 43 H 7.360823 2.554630 4.506214 5.763784 5.426069 44 H 4.183513 2.295841 6.145159 3.359360 2.073676 45 H 3.538833 3.824922 6.766913 2.721651 2.044322 46 H 4.193396 4.642265 5.468435 2.623608 5.181682 47 H 3.433322 4.387886 6.569901 3.940016 5.961190 48 H 4.592844 3.471637 4.882128 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447056 6.433772 0.000000 9 N 9.150317 11.239185 7.628151 0.000000 10 C 1.317543 1.358377 5.740581 9.923123 0.000000 11 C 2.200591 1.319582 5.666451 11.312898 2.087823 12 C 2.440103 3.603158 3.364678 10.016993 3.477428 13 C 3.301020 4.419558 2.966888 9.999307 4.296998 14 C 4.615759 5.900850 2.476368 10.045216 5.734270 15 C 5.743692 6.938872 3.180580 10.374888 6.789089 16 C 4.730738 6.443275 1.300710 8.885527 6.000423 17 C 6.070698 8.069057 2.302828 7.749367 7.382785 18 C 5.265958 7.383818 1.381671 6.857002 6.569290 19 C 8.226152 10.372599 6.488060 1.157424 9.084217 20 C 5.639482 7.872992 2.467410 5.383527 6.861171 21 C 6.543163 8.787713 3.729534 4.825835 7.719426 22 C 7.257129 9.502141 4.874451 3.505135 8.325973 23 C 7.175854 9.386561 5.086507 2.591364 8.153981 24 C 6.359769 8.533520 4.254307 3.505570 7.342308 25 C 5.539110 7.738074 2.876185 4.826946 6.655031 26 C 4.021782 4.375264 4.426474 11.336555 4.656867 27 C 4.393891 4.490328 5.187812 11.513531 4.782451 28 C 5.474274 5.062745 6.533739 12.828753 5.625645 29 C 6.164355 5.512888 7.204709 13.912302 6.295208 30 C 5.905890 5.415573 6.681762 13.775870 6.200021 31 C 4.901780 4.864564 5.356419 12.552746 5.428484 32 H 2.098323 2.151024 6.363324 9.627829 1.081073 33 H 3.229524 2.146008 6.160067 12.258424 3.146860 34 H 3.252136 5.042290 1.918613 8.150425 4.395668 35 H 5.092260 6.131154 3.316608 10.936795 6.147735 36 H 6.945749 8.963602 3.345303 7.701514 8.242284 37 H 6.913982 9.108448 4.065500 5.629632 8.113135 38 H 8.084741 10.307708 5.830567 3.487448 9.120622 39 H 6.615033 8.680715 4.894459 3.488268 7.478944 40 H 5.133434 7.230745 2.532488 5.639868 6.228286 41 H 4.189742 4.565193 4.939100 10.715172 4.592492 42 H 7.109624 6.236670 8.277317 14.914509 7.118020 43 H 6.699410 6.080220 7.437634 14.682642 6.964937 44 H 3.266327 3.954841 4.073377 10.943942 4.121132 45 H 2.528045 4.182863 2.756393 9.188507 3.751836 46 H 5.641802 6.970871 3.005499 9.657357 6.672816 47 H 6.642233 7.926492 3.474455 10.554663 7.748803 48 H 6.090217 6.952531 4.187058 11.338870 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462907 2.976894 2.526363 1.506948 2.481667 17 C 7.239490 4.809299 4.825177 3.916770 4.664924 18 C 6.687097 4.391053 4.274785 3.672812 4.350940 19 C 10.359538 8.947359 8.921847 8.919600 9.278020 20 C 7.392655 5.362200 5.284582 4.937100 5.489397 21 C 8.369221 6.395338 6.521603 6.142879 6.775354 22 C 9.241777 7.469151 7.585677 7.340097 7.892968 23 C 9.243442 7.657797 7.619675 7.538489 7.943001 24 C 8.369142 6.821581 6.595815 6.599882 6.886316 25 C 7.401409 5.630728 5.344792 5.240321 5.575424 26 C 3.313430 2.515640 1.525462 2.537342 2.997907 27 C 3.740131 3.584095 2.536407 3.621032 3.662576 28 C 4.397398 4.719193 3.806082 4.763612 4.651695 29 C 4.696390 5.076714 4.348454 5.118536 5.091570 30 C 4.358238 4.386371 3.844265 4.417068 4.633861 31 C 3.668090 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464276 5.221887 6.638352 7.639451 33 H 1.080373 2.860419 3.598940 4.874861 5.922970 34 H 4.404461 2.664624 1.930537 2.481076 3.076189 35 H 4.909191 2.737899 2.163811 1.091708 2.153264 36 H 8.162316 5.770445 5.884719 4.952552 5.661428 37 H 8.609478 6.547593 6.810319 6.305188 7.047559 38 H 10.073436 8.327039 8.544643 8.268868 8.870002 39 H 8.619400 7.278127 6.937768 7.076264 7.229419 40 H 6.861601 5.149890 4.633800 4.619382 4.805018 41 H 4.036907 3.830741 2.733548 3.865123 3.816583 42 H 5.526402 6.123678 5.431264 6.168388 6.054333 43 H 4.998184 5.062707 4.689753 5.088635 5.344589 44 H 2.719627 1.089644 2.184942 2.812685 4.224805 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080928 4.222874 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452063 2.418972 25 C 4.161134 3.753898 2.487174 3.717287 1.398358 26 C 3.869689 6.254428 5.761675 10.287687 6.766974 27 C 4.877200 7.243035 6.561267 10.529268 7.377180 28 C 6.126729 8.530429 7.909936 11.864810 8.754482 29 C 6.576020 8.989376 8.553698 12.909115 9.548791 30 C 5.870221 8.219311 7.962841 12.722170 9.092857 31 C 4.531564 6.861889 6.611890 11.478686 7.764397 32 H 6.787053 7.986885 7.085097 8.883218 7.166549 33 H 5.739710 7.646864 7.230627 11.274870 8.085933 34 H 2.439527 4.188749 3.174149 7.094003 3.779778 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581580 2.158339 38 H 6.858708 5.066057 4.644080 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022196 2.686915 4.590047 2.148123 41 H 4.899600 7.145158 6.289965 9.773821 6.919525 42 H 7.639158 10.054635 9.629208 13.927027 10.618568 43 H 6.511066 8.775830 8.659598 13.610897 9.864585 44 H 3.387166 5.160345 5.010086 9.858264 6.122564 45 H 2.569933 3.956516 3.547400 8.105370 4.479167 46 H 2.769311 4.791204 4.198046 8.597438 5.102118 47 H 2.685091 4.464667 4.392280 9.448377 5.588359 48 H 3.436944 5.698701 5.407167 10.257776 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031455 9.070357 9.025226 7.924639 6.718103 27 C 8.701733 9.608525 9.365065 8.151015 7.068812 28 C 10.081832 10.989912 10.723912 9.488890 8.429768 29 C 10.838673 11.845707 11.705925 10.526267 9.386613 30 C 10.316422 11.422381 11.444665 10.359953 9.132589 31 C 8.962960 10.091714 10.173517 9.140090 7.882062 32 H 7.934957 8.373596 8.096578 7.338460 6.842616 33 H 9.088308 10.046651 10.107705 9.217903 8.169315 34 H 5.104252 5.995076 5.838664 4.726263 3.538410 35 H 6.797006 8.065398 8.393762 7.543023 6.170853 36 H 2.929263 4.246324 5.260329 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262987 9.055532 8.680465 7.413502 6.432199 42 H 11.915372 12.911659 12.743478 11.543383 10.425192 43 H 11.040869 12.198910 12.304747 11.266694 10.006837 44 H 7.076363 8.228543 8.539499 7.771654 6.543227 45 H 5.409806 6.502851 6.797624 6.086039 4.904872 46 H 6.455227 7.445005 7.325378 6.172408 4.940697 47 H 6.782785 7.941774 8.097637 7.136127 5.822001 48 H 7.837330 8.942447 8.944972 7.838084 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625050 5.611881 6.428128 7.187734 7.198968 33 H 3.166894 3.691607 4.096279 4.084719 3.606297 34 H 3.200383 3.617374 4.999689 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094398 36 H 7.308999 8.318706 9.600882 10.029841 9.215970 37 H 8.331272 9.142047 10.507937 11.150879 10.504464 38 H 10.045631 10.629561 12.012706 12.838475 12.368663 39 H 8.148532 8.190929 9.476231 10.606160 10.581241 40 H 5.904578 6.138627 7.477503 8.484016 8.322431 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649007 4.727623 5.433279 5.217080 47 H 4.007772 4.724210 5.633688 5.956777 5.404697 48 H 2.671907 3.194783 3.927232 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026269 4.983559 0.000000 35 H 2.828096 7.126636 4.779186 3.483165 0.000000 36 H 7.861204 8.798025 8.573843 5.229440 5.211595 37 H 9.129063 8.396079 9.261361 5.632009 6.806417 38 H 11.022556 9.126347 10.880938 7.017270 8.931434 39 H 9.437221 7.384874 9.494961 5.012474 8.081791 40 H 7.130500 6.481869 7.592185 2.756264 5.633054 41 H 3.363428 5.278296 4.255436 3.182955 4.521414 42 H 3.383810 7.965849 4.849056 6.933384 6.052601 43 H 2.132516 7.984644 4.102603 6.554029 4.562910 44 H 2.800508 5.158917 2.676930 3.644977 2.560708 45 H 4.099162 4.603031 3.783536 2.559553 3.028958 46 H 4.242052 7.415977 6.260369 2.653091 3.060131 47 H 4.428565 8.596702 6.840280 3.880977 2.513987 48 H 3.069155 7.887760 5.750833 3.754154 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317043 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744416 4.292372 4.950988 2.470143 0.000000 41 H 8.221106 8.814569 10.098933 7.350794 5.456052 42 H 11.091102 12.233129 13.909621 11.582253 9.502330 43 H 9.723650 11.145113 13.113328 11.540798 9.239038 44 H 6.055999 7.086925 9.032303 8.286581 6.107763 45 H 4.864977 5.513122 7.318623 6.655891 4.598875 46 H 5.798731 6.885350 8.468934 6.399713 4.061993 47 H 5.351608 6.963093 8.869833 7.555849 5.164798 48 H 6.691855 8.110826 9.929632 8.105734 5.719973 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975355 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490859 6.386946 6.050406 4.763256 4.411895 47 H 4.893539 6.869830 5.982835 4.908566 4.829301 48 H 3.558073 5.131257 4.544434 4.417567 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450830853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3145 1482. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2438 618. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000001 0.000000753 0.000000261 2 9 0.000000328 0.000001143 0.000000675 3 9 -0.000000456 0.000000403 -0.000000057 4 8 -0.000000168 0.000000005 -0.000000105 5 7 0.000000672 -0.000000341 0.000000449 6 7 0.000000685 -0.000000513 0.000000145 7 7 0.000001165 -0.000000587 0.000000534 8 7 -0.000000164 -0.000000015 -0.000000122 9 7 -0.000000469 -0.000002152 -0.000001165 10 6 0.000001016 -0.000000731 0.000000228 11 6 0.000000958 -0.000000102 0.000000504 12 6 0.000000549 0.000000273 0.000000404 13 6 0.000000047 0.000000315 0.000000201 14 6 -0.000000201 0.000000677 0.000000174 15 6 -0.000000664 0.000000826 -0.000000058 16 6 -0.000000267 0.000000544 0.000000117 17 6 -0.000000084 0.000000290 0.000000078 18 6 -0.000000149 -0.000000030 -0.000000169 19 6 -0.000000413 -0.000001803 -0.000000984 20 6 -0.000000226 -0.000000518 -0.000000335 21 6 -0.000000075 -0.000000686 -0.000000304 22 6 -0.000000158 -0.000001077 -0.000000534 23 6 -0.000000338 -0.000001365 -0.000000788 24 6 -0.000000514 -0.000001213 -0.000000791 25 6 -0.000000413 -0.000000788 -0.000000583 26 6 0.000000026 0.000000536 0.000000200 27 6 -0.000000233 0.000000374 0.000000079 28 6 -0.000000128 0.000000561 0.000000034 29 6 -0.000000075 0.000000954 0.000000372 30 6 0.000000114 0.000001148 0.000000581 31 6 0.000000186 0.000000966 0.000000462 32 1 0.000001024 -0.000001182 0.000000152 33 1 0.000000933 0.000000207 0.000000616 34 1 -0.000000163 -0.000000141 -0.000000172 35 1 -0.000000022 0.000000953 0.000000388 36 1 -0.000000028 0.000000281 0.000000088 37 1 0.000000105 -0.000000471 -0.000000146 38 1 -0.000000014 -0.000001223 -0.000000514 39 1 -0.000000660 -0.000001405 -0.000000967 40 1 -0.000000557 -0.000000647 -0.000000590 41 1 -0.000000312 0.000000069 -0.000000150 42 1 -0.000000079 0.000001106 0.000000393 43 1 0.000000264 0.000001452 0.000000754 44 1 0.000000674 0.000000467 0.000000622 45 1 0.000000548 0.000000021 0.000000332 46 1 -0.000000798 0.000000560 -0.000000264 47 1 -0.000000788 0.000001078 -0.000000053 48 1 -0.000000677 0.000001030 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 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 0.000000155 RMS 0.000000036 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 19 108 DE= 3.14D-11 DEPred=-1.78D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00204 0.00288 0.00303 0.00440 0.00605 Eigenvalues --- 0.00858 0.01016 0.01312 0.01587 0.01653 Eigenvalues --- 0.01844 0.01965 0.02001 0.02126 0.02134 Eigenvalues --- 0.02178 0.02189 0.02221 0.02230 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02268 0.02285 Eigenvalues --- 0.02295 0.02300 0.02318 0.02361 0.02492 Eigenvalues --- 0.02522 0.02660 0.02934 0.03344 0.04363 Eigenvalues --- 0.04629 0.04797 0.05186 0.05400 0.05559 Eigenvalues --- 0.05614 0.05972 0.06725 0.07067 0.07329 Eigenvalues --- 0.07651 0.08368 0.08587 0.09613 0.12715 Eigenvalues --- 0.15429 0.15565 0.15849 0.15968 0.15974 Eigenvalues --- 0.16001 0.16001 0.16003 0.16007 0.16013 Eigenvalues --- 0.16024 0.16110 0.16241 0.17125 0.18065 Eigenvalues --- 0.18898 0.19369 0.21420 0.22024 0.22094 Eigenvalues --- 0.22729 0.22983 0.23165 0.23422 0.23691 Eigenvalues --- 0.24029 0.24464 0.24710 0.24987 0.25004 Eigenvalues --- 0.25105 0.25390 0.25809 0.26693 0.27350 Eigenvalues --- 0.28687 0.29390 0.29531 0.30574 0.31192 Eigenvalues --- 0.32907 0.33070 0.33775 0.34521 0.34665 Eigenvalues --- 0.34708 0.34943 0.34986 0.35284 0.35487 Eigenvalues --- 0.35535 0.35570 0.35606 0.35620 0.35725 Eigenvalues --- 0.35963 0.35985 0.36090 0.36263 0.37464 Eigenvalues --- 0.39013 0.40816 0.40913 0.42775 0.42866 Eigenvalues --- 0.43400 0.45427 0.45967 0.46107 0.46492 Eigenvalues --- 0.47158 0.47214 0.47514 0.47835 0.48224 Eigenvalues --- 0.48520 0.48679 0.49983 0.51697 0.52693 Eigenvalues --- 0.53008 0.53600 0.54304 0.55879 0.59941 Eigenvalues --- 0.64565 0.66661 1.31014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.93468926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04469932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000026 0.000004 NO Predicted change in Energy=-1.218408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926458 6.673988 2 9 0 -1.988324 10.819614 2.821630 3 9 0 2.368692 9.374722 -0.053922 4 8 0 1.084359 8.418117 4.470998 5 7 0 1.125694 11.198089 5.088917 6 7 0 2.144345 10.918951 5.933743 7 7 0 2.700501 12.625116 4.565932 8 7 0 -0.492537 7.381477 6.490038 9 7 0 3.769645 4.254585 11.989586 10 6 0 3.060432 11.797957 5.581533 11 6 0 1.478413 12.214601 4.284371 12 6 0 -0.101725 10.427986 5.116295 13 6 0 -0.055007 9.191337 4.180186 14 6 0 -1.351360 8.339596 4.374188 15 6 0 -1.369564 7.118393 3.444119 16 6 0 -1.478637 7.879730 5.803598 17 6 0 -2.193957 7.228458 8.034309 18 6 0 -0.874666 7.012504 7.765519 19 6 0 2.985516 4.722277 11.278223 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114472 6.371073 10.060130 22 6 0 0.818276 5.809764 10.914034 23 6 0 2.013886 5.301518 10.396975 24 6 0 2.264307 5.361385 9.023448 25 6 0 1.322290 5.921873 8.177761 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179537 9.294250 1.966892 28 6 0 1.284296 9.733447 0.659015 29 6 0 0.321848 10.524088 0.058196 30 6 0 -0.789951 10.885366 0.808466 31 6 0 -0.892052 10.445697 2.114860 32 1 0 4.019546 11.849467 6.077683 33 1 0 0.822129 12.620293 3.528124 34 1 0 0.911355 7.972165 5.323313 35 1 0 -2.207660 8.975384 4.141057 36 1 0 -2.744232 7.002613 8.934907 37 1 0 -1.027513 6.781846 10.475324 38 1 0 0.628972 5.770624 11.980289 39 1 0 3.191476 4.967081 8.624161 40 1 0 1.510929 5.962872 7.112284 41 1 0 1.954258 8.676508 2.399711 42 1 0 0.442373 10.846406 -0.968793 43 1 0 -1.578163 11.502475 0.394367 44 1 0 -0.929905 11.080879 4.842120 45 1 0 -0.239444 10.104762 6.147351 46 1 0 -0.487764 6.499154 3.616989 47 1 0 -2.260838 6.514983 3.627513 48 1 0 -1.377744 7.428459 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482512 3.870522 5.596294 2.848117 0.000000 6 N 5.978580 5.174366 6.187658 3.085022 1.352515 7 N 7.666088 5.318600 5.658463 4.507745 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375882 9 N 9.341927 12.661170 13.161480 9.004162 10.140116 10 C 7.255826 5.836451 6.173243 4.069579 2.084640 11 C 6.630220 4.012962 5.261017 3.821439 1.343503 12 C 4.118026 2.996351 5.826103 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875239 2.438906 3.849366 15 C 3.697665 3.803866 5.594807 2.960659 5.057232 16 C 1.734486 4.218393 7.165716 2.938475 4.278413 17 C 1.718345 6.333302 9.531196 4.985963 5.954275 18 C 2.539999 6.338483 8.788806 4.082572 5.355815 19 C 8.187285 11.551215 12.265530 7.975710 9.148912 20 C 3.984752 7.620255 9.489283 4.755734 6.054826 21 C 4.699586 8.700387 10.838914 6.071736 7.039251 22 C 6.072198 9.922833 11.636528 6.956078 7.941067 23 C 6.758094 10.190826 11.222216 6.759765 7.983352 24 C 6.291535 9.291915 9.925544 5.608983 7.130504 25 C 4.977337 7.977228 8.987643 4.475258 6.117030 26 C 5.273793 2.369921 3.620821 2.360742 3.012519 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836242 3.613972 2.350146 4.948672 5.138930 30 C 6.924443 2.343768 3.605938 4.797342 4.699974 31 C 5.611080 1.356890 4.059933 3.683567 3.671840 32 H 8.044501 6.910643 6.815150 4.792799 3.126713 33 H 6.809628 3.411777 5.075100 4.314633 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241522 35 H 2.847755 2.278198 6.220959 3.355115 4.117051 36 H 2.453565 7.246589 10.609804 6.048822 6.882586 37 H 4.423286 8.706651 11.363197 6.571858 7.290602 38 H 6.768760 10.780704 12.682208 7.975340 8.786075 39 H 7.115192 9.734056 9.767979 5.796409 7.455928 40 H 4.919353 7.364946 7.983169 3.631334 5.625826 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106264 43 H 7.360817 2.554630 4.506213 5.763783 5.426075 44 H 4.183493 2.295842 6.145156 3.359359 2.073677 45 H 3.538803 3.824920 6.766913 2.721651 2.044321 46 H 4.193412 4.642268 5.468438 2.623608 5.181679 47 H 3.433349 4.387889 6.569903 3.940016 5.961190 48 H 4.592859 3.471641 4.882128 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433773 0.000000 9 N 9.150334 11.239195 7.628150 0.000000 10 C 1.317543 1.358377 5.740582 9.923134 0.000000 11 C 2.200591 1.319582 5.666454 11.312910 2.087823 12 C 2.440102 3.603159 3.364687 10.017011 3.477428 13 C 3.301025 4.419555 2.966891 9.999310 4.297000 14 C 4.615760 5.900850 2.476367 10.045212 5.734271 15 C 5.743694 6.938868 3.180568 10.374867 6.789089 16 C 4.730729 6.443268 1.300711 8.885527 6.000414 17 C 6.070666 8.069032 2.302828 7.749367 7.382753 18 C 5.265943 7.383806 1.381671 6.857002 6.569274 19 C 8.226166 10.372606 6.488059 1.157424 9.084225 20 C 5.639478 7.872986 2.467409 5.383526 6.861163 21 C 6.543128 8.787681 3.729532 4.825835 7.719386 22 C 7.257104 9.502116 4.874449 3.505135 8.325941 23 C 7.175863 9.386565 5.086506 2.591364 8.153985 24 C 6.359812 8.533552 4.254307 3.505570 7.342347 25 C 5.539150 7.738104 2.876187 4.826946 6.655067 26 C 4.021794 4.375265 4.426474 11.336554 4.656876 27 C 4.393906 4.490324 5.187811 11.513525 4.782462 28 C 5.474290 5.062744 6.533738 12.828746 5.625659 29 C 6.164371 5.512893 7.204708 13.912298 6.295223 30 C 5.905902 5.415582 6.681763 13.775870 6.200035 31 C 4.901790 4.864572 5.356421 12.552749 5.428495 32 H 2.098323 2.151024 6.363323 9.627839 1.081073 33 H 3.229524 2.146008 6.160071 12.258437 3.146860 34 H 3.252143 5.042284 1.918613 8.150424 4.395668 35 H 5.092262 6.131159 3.316609 10.936797 6.147739 36 H 6.945709 8.963571 3.345303 7.701514 8.242244 37 H 6.913919 9.108392 4.065496 5.629633 8.113068 38 H 8.084698 10.307666 5.830565 3.487448 9.120572 39 H 6.615103 8.680771 4.894461 3.488268 7.479013 40 H 5.133507 7.230802 2.532491 5.639868 6.228353 41 H 4.189757 4.565183 4.939098 10.715163 4.592500 42 H 7.109639 6.236676 8.277316 14.914504 7.118037 43 H 6.699421 6.080233 7.437635 14.682644 6.964952 44 H 3.266325 3.954845 4.073390 10.943963 4.121132 45 H 2.528039 4.182863 2.756406 9.188530 3.751832 46 H 5.641804 6.970863 3.005483 9.657329 6.672814 47 H 6.642234 7.926490 3.474442 10.554638 7.748802 48 H 6.090222 6.952530 4.187047 11.338847 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506947 2.481668 17 C 7.239472 4.809284 4.825170 3.916770 4.664931 18 C 6.687091 4.391052 4.274782 3.672811 4.350935 19 C 10.359548 8.947376 8.921850 8.919596 9.278000 20 C 7.392655 5.362207 5.284582 4.937098 5.489386 21 C 8.369199 6.395327 6.521592 6.142875 6.775349 22 C 9.241761 7.469147 7.585669 7.340093 7.892958 23 C 9.243450 7.657811 7.619677 7.538486 7.942983 24 C 8.369172 6.821613 6.595827 6.599880 6.886292 25 C 7.401438 5.630759 5.344806 5.240320 5.575401 26 C 3.313425 2.515640 1.525462 2.537343 2.997908 27 C 3.740119 3.584094 2.536407 3.621032 3.662576 28 C 4.397387 4.719193 3.806082 4.763613 4.651697 29 C 4.696385 5.076713 4.348454 5.118537 5.091572 30 C 4.358240 4.386370 3.844265 4.417068 4.633865 31 C 3.668093 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638353 7.639452 33 H 1.080373 2.860421 3.598930 4.874859 5.922962 34 H 4.404454 2.664629 1.930538 2.481074 3.076181 35 H 4.909196 2.737902 2.163812 1.091708 2.153264 36 H 8.162293 5.770426 5.884710 4.952553 5.661438 37 H 8.609436 6.547565 6.810299 6.305183 7.047561 38 H 10.073407 8.327025 8.544630 8.268864 8.869996 39 H 8.619450 7.278172 6.937788 7.076263 7.229389 40 H 6.861652 5.149939 4.633826 4.619382 4.804987 41 H 4.036889 3.830740 2.733548 3.865123 3.816582 42 H 5.526398 6.123677 5.431264 6.168389 6.054336 43 H 4.998191 5.062707 4.689753 5.088636 5.344593 44 H 2.719633 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737933 4.183663 46 H 6.080919 4.222874 2.784298 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287686 6.766973 27 C 4.877199 7.243031 6.561264 10.529263 7.377176 28 C 6.126728 8.530426 7.909933 11.864803 8.754478 29 C 6.576019 8.989373 8.553695 12.909111 9.548788 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478689 7.764397 32 H 6.787043 7.986848 7.085077 8.883225 7.166537 33 H 5.739708 7.646853 7.230625 11.274881 8.085936 34 H 2.439525 4.188743 3.174144 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148122 41 H 4.899599 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054632 9.629206 13.927022 10.618565 43 H 6.511065 8.775826 8.659597 13.610899 9.864586 44 H 3.387167 5.160334 5.010089 9.858284 6.122574 45 H 2.569929 3.956496 3.547399 8.105391 4.479177 46 H 2.769311 4.791211 4.198038 8.597411 5.102102 47 H 2.685093 4.464681 4.392277 9.448354 5.588347 48 H 3.436944 5.698708 5.407162 10.257755 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070348 9.025225 7.924648 6.718113 27 C 8.701719 9.608512 9.365060 8.151020 7.068818 28 C 10.081819 10.989899 10.723906 9.488893 8.429773 29 C 10.838662 11.845696 11.705921 10.526272 9.386618 30 C 10.316414 11.422374 11.444665 10.359961 9.132597 31 C 8.962952 10.091708 10.173519 9.140100 7.882072 32 H 7.934910 8.373556 8.096579 7.338502 6.842653 33 H 9.088294 10.046641 10.107714 9.217929 8.169340 34 H 5.104239 5.995065 5.838662 4.726272 3.538423 35 H 6.797006 8.065399 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055516 8.680457 7.413505 6.432204 42 H 11.915361 12.911648 12.743474 11.543387 10.425197 43 H 11.040863 12.198904 12.304749 11.266703 10.006846 44 H 7.076358 8.228544 8.539517 7.771687 6.543258 45 H 5.409797 6.502850 6.797644 6.086077 4.904910 46 H 6.455217 7.444990 7.325354 6.172376 4.940667 47 H 6.782784 7.941767 8.097616 7.136095 5.821970 48 H 7.837324 8.942436 8.944953 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625063 5.611897 6.428149 7.187755 7.198986 33 H 3.166878 3.691578 4.096249 4.084698 3.606288 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308993 8.318701 9.600879 10.029837 9.215966 37 H 8.331253 9.142027 10.507917 11.150861 10.504449 38 H 10.045617 10.629542 12.012687 12.838460 12.368652 39 H 8.148548 8.190941 9.476241 10.606171 10.581255 40 H 5.904598 6.138644 7.477518 8.484030 8.322446 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649009 4.727626 5.433283 5.217084 47 H 4.007773 4.724210 5.633690 5.956779 5.404700 48 H 2.671908 3.194782 3.927233 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026271 4.983549 0.000000 35 H 2.828095 7.126639 4.779192 3.483165 0.000000 36 H 7.861199 8.797979 8.573831 5.229432 5.211596 37 H 9.129048 8.396001 9.261330 5.631988 6.806415 38 H 11.022545 9.126285 10.880918 7.017254 8.931434 39 H 9.437237 7.384951 9.495002 5.012492 8.081794 40 H 7.130518 6.481942 7.592227 2.756295 5.633057 41 H 3.363428 5.278311 4.255405 3.182953 4.521413 42 H 3.383810 7.965872 4.849036 6.933383 6.052601 43 H 2.132516 7.984662 4.102602 6.554029 4.562909 44 H 2.800507 5.158916 2.676940 3.644982 2.560714 45 H 4.099160 4.603026 3.783541 2.559561 3.028958 46 H 4.242056 7.415976 6.260356 2.653081 3.060131 47 H 4.428567 8.596702 6.840276 3.880970 2.513987 48 H 3.069159 7.887765 5.750825 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814546 10.098911 7.350805 5.456070 42 H 11.091099 12.233112 13.909605 11.582262 9.502343 43 H 9.723646 11.145099 13.113319 11.540812 9.239053 44 H 6.055984 7.086904 9.032295 8.286625 6.107808 45 H 4.864953 5.513092 7.318611 6.655943 4.598931 46 H 5.798739 6.885348 8.468923 6.399674 4.061953 47 H 5.351625 6.963105 8.869833 7.555807 5.164754 48 H 6.691865 8.110826 9.929624 8.105704 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490859 6.386951 6.050411 4.763259 4.411893 47 H 4.893538 6.869833 5.982838 4.908570 4.829300 48 H 3.558071 5.131261 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453655026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 1733. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000208 0.000000727 0.000000339 2 9 0.000000386 0.000001150 0.000000685 3 9 -0.000000389 0.000000373 -0.000000096 4 8 -0.000000079 -0.000000034 -0.000000187 5 7 0.000000847 0.000000065 0.000000236 6 7 0.000000864 -0.000000825 0.000000381 7 7 0.000000786 -0.000000565 0.000000390 8 7 -0.000000276 0.000000157 -0.000000028 9 7 -0.000000433 -0.000002171 -0.000001124 10 6 0.000000971 -0.000000790 0.000000192 11 6 0.000000948 -0.000000054 0.000000487 12 6 0.000000516 0.000000205 0.000000367 13 6 -0.000000062 0.000000154 0.000000202 14 6 -0.000000096 0.000000822 0.000000073 15 6 -0.000000705 0.000000844 -0.000000044 16 6 0.000000158 0.000000279 0.000000224 17 6 -0.000000050 0.000000244 0.000000104 18 6 -0.000000131 -0.000000044 -0.000000249 19 6 -0.000000550 -0.000001720 -0.000001110 20 6 -0.000000252 -0.000000504 -0.000000341 21 6 -0.000000097 -0.000000680 -0.000000345 22 6 -0.000000159 -0.000001128 -0.000000566 23 6 -0.000000217 -0.000001428 -0.000000730 24 6 -0.000000479 -0.000001171 -0.000000706 25 6 -0.000000486 -0.000000725 -0.000000587 26 6 0.000000064 0.000000568 0.000000232 27 6 -0.000000096 0.000000339 -0.000000028 28 6 -0.000000327 0.000000621 0.000000096 29 6 0.000000003 0.000000931 0.000000374 30 6 0.000000169 0.000001142 0.000000529 31 6 0.000000011 0.000001022 0.000000434 32 1 0.000001062 -0.000001210 0.000000173 33 1 0.000001029 0.000000176 0.000000775 34 1 -0.000000246 -0.000000154 -0.000000118 35 1 -0.000000013 0.000001014 0.000000375 36 1 -0.000000052 0.000000279 0.000000098 37 1 0.000000080 -0.000000533 -0.000000149 38 1 -0.000000052 -0.000001269 -0.000000514 39 1 -0.000000653 -0.000001352 -0.000000972 40 1 -0.000000522 -0.000000614 -0.000000587 41 1 -0.000000333 0.000000069 -0.000000157 42 1 -0.000000091 0.000001103 0.000000412 43 1 0.000000269 0.000001455 0.000000767 44 1 0.000000635 0.000000496 0.000000580 45 1 0.000000514 0.000000029 0.000000403 46 1 -0.000000777 0.000000572 -0.000000239 47 1 -0.000000799 0.000001087 -0.000000039 48 1 -0.000000682 0.000001047 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002171 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 0.000000268 RMS 0.000000069 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= -4.32D-11 DEPred=-1.22D-11 R= 3.55D+00 Trust test= 3.55D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00284 0.00321 0.00445 0.00698 Eigenvalues --- 0.00852 0.01021 0.01298 0.01644 0.01655 Eigenvalues --- 0.01847 0.01959 0.02017 0.02126 0.02133 Eigenvalues --- 0.02178 0.02190 0.02221 0.02229 0.02235 Eigenvalues --- 0.02237 0.02239 0.02263 0.02266 0.02283 Eigenvalues --- 0.02295 0.02301 0.02333 0.02374 0.02488 Eigenvalues --- 0.02528 0.02649 0.02934 0.03331 0.04361 Eigenvalues --- 0.04712 0.04873 0.05190 0.05410 0.05551 Eigenvalues --- 0.05616 0.05986 0.06762 0.07065 0.07463 Eigenvalues --- 0.07836 0.08291 0.08518 0.09622 0.12751 Eigenvalues --- 0.15342 0.15470 0.15842 0.15960 0.15976 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16023 0.16119 0.16252 0.17132 0.18025 Eigenvalues --- 0.18788 0.19297 0.21555 0.21971 0.22030 Eigenvalues --- 0.22783 0.23060 0.23139 0.23376 0.23723 Eigenvalues --- 0.24082 0.24517 0.24771 0.24981 0.25002 Eigenvalues --- 0.25146 0.25333 0.25801 0.26475 0.27180 Eigenvalues --- 0.28667 0.29359 0.29538 0.30580 0.31169 Eigenvalues --- 0.32847 0.33098 0.33665 0.34541 0.34671 Eigenvalues --- 0.34704 0.34829 0.34981 0.35133 0.35489 Eigenvalues --- 0.35532 0.35571 0.35597 0.35617 0.35715 Eigenvalues --- 0.35903 0.35991 0.36090 0.36220 0.37435 Eigenvalues --- 0.38688 0.40565 0.41070 0.42785 0.42866 Eigenvalues --- 0.43399 0.45416 0.45943 0.46111 0.46553 Eigenvalues --- 0.47031 0.47332 0.47493 0.47858 0.48222 Eigenvalues --- 0.48621 0.48727 0.49723 0.51579 0.52553 Eigenvalues --- 0.52903 0.53582 0.54318 0.55875 0.60005 Eigenvalues --- 0.64320 0.66728 1.30874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.73034814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09925832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90138 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00001 -0.00001 2.14217 A41 2.15730 0.00000 0.00000 0.00001 0.00001 2.15731 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06794 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 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-0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11632 0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 0.00000 0.00000 0.00000 0.00000 0.03444 D14 -1.55818 0.00000 0.00000 0.00002 0.00002 -1.55816 D15 2.58268 0.00000 0.00000 0.00002 0.00002 2.58270 D16 0.54314 0.00000 0.00000 0.00002 0.00002 0.54316 D17 1.55403 0.00000 0.00000 0.00002 0.00002 1.55404 D18 -0.58830 0.00000 0.00000 0.00002 0.00002 -0.58828 D19 -2.62784 0.00000 0.00000 0.00002 0.00002 -2.62781 D20 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 -0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 -0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 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0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000212 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.381693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978212 7.926400 6.673965 2 9 0 -1.988307 10.819640 2.821657 3 9 0 2.368665 9.374714 -0.053944 4 8 0 1.084355 8.418087 4.470980 5 7 0 1.125720 11.198065 5.088916 6 7 0 2.144390 10.918902 5.933713 7 7 0 2.700520 12.625098 4.565929 8 7 0 -0.492537 7.381481 6.490040 9 7 0 3.769652 4.254658 11.989624 10 6 0 3.060472 11.797914 5.581502 11 6 0 1.478424 12.214595 4.284387 12 6 0 -0.101702 10.427967 5.116302 13 6 0 -0.055003 9.191325 4.180182 14 6 0 -1.351364 8.339599 4.374186 15 6 0 -1.369594 7.118408 3.444103 16 6 0 -1.478640 7.879716 5.803592 17 6 0 -2.193972 7.228405 8.034288 18 6 0 -0.874672 7.012485 7.765512 19 6 0 2.985521 4.722334 11.278253 20 6 0 0.120902 6.429461 8.682177 21 6 0 -0.114501 6.371039 10.060126 22 6 0 0.818249 5.809749 10.914039 23 6 0 2.013889 5.301555 10.396996 24 6 0 2.264336 5.361457 9.023475 25 6 0 1.322315 5.921925 8.177778 26 6 0 0.070370 9.649148 2.730454 27 6 0 1.179526 9.294240 1.966880 28 6 0 1.284279 9.733447 0.659006 29 6 0 0.321837 10.524106 0.058200 30 6 0 -0.789951 10.885392 0.808483 31 6 0 -0.892047 10.445713 2.114874 32 1 0 4.019597 11.849409 6.077632 33 1 0 0.822124 12.620308 3.528165 34 1 0 0.911355 7.972144 5.323301 35 1 0 -2.207658 8.975402 4.141070 36 1 0 -2.744252 7.002541 8.934878 37 1 0 -1.027566 6.781771 10.475310 38 1 0 0.628925 5.770583 11.980290 39 1 0 3.191527 4.967193 8.624200 40 1 0 1.510975 5.962949 7.112306 41 1 0 1.954242 8.676485 2.399687 42 1 0 0.442358 10.846431 -0.968787 43 1 0 -1.578158 11.502515 0.394396 44 1 0 -0.929881 11.080867 4.842139 45 1 0 -0.239413 10.104736 6.147357 46 1 0 -0.487802 6.499154 3.616958 47 1 0 -2.260876 6.515009 3.627496 48 1 0 -1.377778 7.428487 2.397891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918438 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647510 4.234262 4.799951 0.000000 5 N 5.482557 3.870509 5.596296 2.848128 0.000000 6 N 5.978636 5.174353 6.187637 3.085018 1.352516 7 N 7.666132 5.318577 5.658476 4.507765 2.188592 8 N 2.551342 5.245503 7.415064 2.763647 4.375867 9 N 9.341927 12.661150 13.161507 9.004164 10.140071 10 C 7.255880 5.836432 6.173228 4.069585 2.084640 11 C 6.630257 4.012942 5.261043 3.821463 1.343503 12 C 4.118065 2.996345 5.826105 2.421319 1.449264 13 C 4.045261 2.869611 4.882174 1.407337 2.499382 14 C 2.847165 2.994436 5.875238 2.438905 3.849365 15 C 3.697636 3.803862 5.594804 2.960660 5.057233 16 C 1.734487 4.218394 7.165717 2.938476 4.278422 17 C 1.718345 6.333308 9.531201 4.985974 5.954307 18 C 2.539999 6.338479 8.788814 4.082578 5.355820 19 C 8.187285 11.551197 12.265555 7.975713 9.148871 20 C 3.984752 7.620245 9.489297 4.755739 6.054813 21 C 4.699583 8.700382 10.838939 6.071756 7.039265 22 C 6.072196 9.922824 11.636556 6.956095 7.941067 23 C 6.758095 10.190809 11.222238 6.759768 7.983319 24 C 6.291537 9.291894 9.925556 5.608971 7.130441 25 C 4.977340 7.977209 8.987650 4.475243 6.116974 26 C 5.273803 2.369921 3.620821 2.360743 3.012516 27 C 6.427630 3.618378 2.346115 2.654660 3.657124 28 C 7.590388 4.070221 1.346433 4.037486 4.668442 29 C 7.836245 3.613973 2.350146 4.948674 5.138925 30 C 6.924449 2.343768 3.605938 4.797343 4.699965 31 C 5.611090 1.356890 4.059933 3.683567 3.671831 32 H 8.044560 6.910623 6.815124 4.792802 3.126712 33 H 6.809654 3.411757 5.075153 4.314664 2.133282 34 H 4.117659 4.772263 5.745060 0.977366 3.241520 35 H 2.847757 2.278196 6.220958 3.355114 4.117044 36 H 2.453565 7.246597 10.609809 6.048834 6.882625 37 H 4.423282 8.706653 11.363227 6.571888 7.290647 38 H 6.768757 10.780698 12.682241 7.975364 8.786091 39 H 7.115195 9.734029 9.767984 5.796385 7.455840 40 H 4.919358 7.364924 7.983164 3.631296 5.625742 41 H 6.569718 4.507202 2.584487 2.261356 3.778462 42 H 8.867837 4.502923 2.591052 5.991667 6.106259 43 H 7.360824 2.554630 4.506214 5.763784 5.426064 44 H 4.183528 2.295834 6.145160 3.359360 2.073676 45 H 3.538853 3.824918 6.766915 2.721651 2.044322 46 H 4.193383 4.642265 5.468434 2.623611 5.181687 47 H 3.433303 4.387883 6.569898 3.940018 5.961191 48 H 4.592833 3.471635 4.882124 3.367359 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447048 6.433766 0.000000 9 N 9.150284 11.239154 7.628153 0.000000 10 C 1.317543 1.358377 5.740574 9.923088 0.000000 11 C 2.200592 1.319582 5.666443 11.312869 2.087823 12 C 2.440103 3.603158 3.364666 10.016970 3.477429 13 C 3.301018 4.419560 2.966886 9.999303 4.296997 14 C 4.615758 5.900850 2.476371 10.045221 5.734270 15 C 5.743692 6.938873 3.180592 10.374915 6.789090 16 C 4.730742 6.443279 1.300710 8.885528 6.000427 17 C 6.070714 8.069068 2.302828 7.749366 7.382801 18 C 5.265958 7.383817 1.381671 6.857003 6.569291 19 C 8.226122 10.372570 6.488062 1.157424 9.084186 20 C 5.639472 7.872982 2.467410 5.383527 6.861162 21 C 6.543159 8.787708 3.729534 4.825834 7.719423 22 C 7.257118 9.502128 4.874452 3.505135 8.325962 23 C 7.175829 9.386538 5.086508 2.591364 8.153956 24 C 6.359735 8.533491 4.254309 3.505570 7.342275 25 C 5.539081 7.738051 2.876187 4.826946 6.655005 26 C 4.021778 4.375264 4.426473 11.336554 4.656864 27 C 4.393888 4.490334 5.187814 11.513538 4.782451 28 C 5.474270 5.062749 6.533742 12.828762 5.625643 29 C 6.164350 5.512886 7.204711 13.912307 6.295202 30 C 5.905883 5.415567 6.681761 13.775868 6.200013 31 C 4.901773 4.864558 5.356417 12.552741 5.428477 32 H 2.098323 2.151024 6.363318 9.627792 1.081073 33 H 3.229524 2.146007 6.160061 12.258398 3.146860 34 H 3.252132 5.042292 1.918613 8.150426 4.395667 35 H 5.092257 6.131150 3.316607 10.936794 6.147732 36 H 6.945769 8.963616 3.345303 7.701512 8.242303 37 H 6.913990 9.108451 4.065499 5.629631 8.113143 38 H 8.084734 10.307698 5.830567 3.487447 9.120615 39 H 6.614988 8.680678 4.894461 3.488269 7.478900 40 H 5.133398 7.230719 2.532491 5.639868 6.228252 41 H 4.189742 4.565204 4.939104 10.715184 4.592496 42 H 7.109617 6.236668 8.277318 14.914516 7.118014 43 H 6.699402 6.080211 7.437632 14.682637 6.964927 44 H 3.266329 3.954839 4.073365 10.943916 4.121132 45 H 2.528048 4.182864 2.756379 9.188477 3.751837 46 H 5.641805 6.970878 3.005515 9.657392 6.672821 47 H 6.642234 7.926493 3.474471 10.554698 7.748804 48 H 6.090213 6.952530 4.187068 11.338897 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799100 2.544341 1.563210 0.000000 15 C 5.898170 3.918798 2.562606 1.535154 0.000000 16 C 5.462910 2.976895 2.526365 1.506948 2.481667 17 C 7.239498 4.809306 4.825181 3.916769 4.664922 18 C 6.687095 4.391048 4.274785 3.672813 4.350948 19 C 10.359512 8.947337 8.921843 8.919604 9.278045 20 C 7.392644 5.362188 5.284580 4.937102 5.489412 21 C 8.369212 6.395328 6.521602 6.142880 6.775366 22 C 9.241763 7.469137 7.585675 7.340099 7.892984 23 C 9.243421 7.657776 7.619671 7.538493 7.943024 24 C 8.369117 6.821558 6.595810 6.599887 6.886343 25 C 7.401389 5.630708 5.344787 5.240327 5.575449 26 C 3.313434 2.515639 1.525462 2.537342 2.997905 27 C 3.740141 3.584096 2.536407 3.621032 3.662574 28 C 4.397406 4.719194 3.806082 4.763612 4.651692 29 C 4.696392 5.076714 4.348454 5.118536 5.091567 30 C 4.358235 4.386369 3.844264 4.417067 4.633859 31 C 3.668087 3.103793 2.557270 3.122688 3.614673 32 H 3.131557 4.464276 5.221886 6.638352 7.639452 33 H 1.080373 2.860419 3.598945 4.874861 5.922972 34 H 4.404463 2.664619 1.930536 2.481077 3.076196 35 H 4.909186 2.737895 2.163810 1.091708 2.153263 36 H 8.162326 5.770454 5.884723 4.952552 5.661424 37 H 8.609476 6.547589 6.810320 6.305187 7.047565 38 H 10.073423 8.327026 8.544642 8.268869 8.870017 39 H 8.619370 7.278101 6.937762 7.076270 7.229450 40 H 6.861579 5.149868 4.633794 4.619389 4.805047 41 H 4.036920 3.830744 2.733549 3.865123 3.816582 42 H 5.526404 6.123677 5.431264 6.168387 6.054331 43 H 4.998178 5.062704 4.689753 5.088634 5.344587 44 H 2.719625 1.089644 2.184941 2.812682 4.224800 45 H 3.297442 1.089273 2.176718 2.737933 4.183664 46 H 6.080935 4.222875 2.784299 2.169418 1.091289 47 H 6.848295 4.710606 3.511980 2.171149 1.091836 48 H 5.884181 4.244409 2.834412 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717527 3.027094 2.500913 3.716477 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320129 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933609 3.763208 2.452063 2.418972 25 C 4.161136 3.753898 2.487175 3.717287 1.398358 26 C 3.869690 6.254430 5.761676 10.287686 6.766974 27 C 4.877200 7.243038 6.561271 10.529275 7.377185 28 C 6.126729 8.530431 7.909939 11.864818 8.754487 29 C 6.576020 8.989378 8.553699 12.909119 9.548794 30 C 5.870221 8.219311 7.962841 12.722168 9.092855 31 C 4.531564 6.861891 6.611888 11.478682 7.764394 32 H 6.787059 7.986903 7.085100 8.883186 7.166542 33 H 5.739712 7.646869 7.230623 11.274846 8.085922 34 H 2.439528 4.188753 3.174151 7.094004 3.779780 35 H 2.120372 4.267239 4.332029 9.797811 5.703127 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820155 2.742002 2.723896 4.581579 2.158339 38 H 6.858707 5.066056 4.644080 2.673056 3.401435 39 H 6.184584 5.870662 4.631904 2.673274 3.401518 40 H 3.784775 4.022196 2.686916 4.590047 2.148123 41 H 4.899601 7.145162 6.289971 9.773832 6.919533 42 H 7.639158 10.054635 9.629210 13.927033 10.618571 43 H 6.511066 8.775830 8.659596 13.610892 9.864582 44 H 3.387166 5.160349 5.010079 9.858240 6.122549 45 H 2.569936 3.956525 3.547393 8.105342 4.479150 46 H 2.769310 4.791202 4.198056 8.597471 5.102138 47 H 2.685091 4.464664 4.392291 9.448410 5.588379 48 H 3.436944 5.698699 5.407174 10.257801 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031455 9.070357 9.025225 7.924639 6.718102 27 C 8.701738 9.608531 9.365071 8.151021 7.068816 28 C 10.081837 10.989919 10.723920 9.488897 8.429774 29 C 10.838675 11.845709 11.705929 10.526272 9.386617 30 C 10.316420 11.422378 11.444663 10.359953 9.132589 31 C 8.962956 10.091709 10.173513 9.140087 7.882060 32 H 7.934959 8.373588 8.096553 7.338424 6.842589 33 H 9.088297 10.046635 10.107684 9.217881 8.169298 34 H 5.104256 5.995080 5.838665 4.726260 3.538408 35 H 6.797003 8.065395 8.393761 7.543024 6.170855 36 H 2.929261 4.246322 5.260328 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388149 2.140540 1.082823 41 H 8.262997 9.055543 8.680476 7.413511 6.432206 42 H 11.915374 12.911662 12.743483 11.543390 10.425197 43 H 11.040864 12.198904 12.304743 11.266693 10.006836 44 H 7.076349 8.228525 8.539476 7.771631 6.543207 45 H 5.409793 6.502833 6.797599 6.086010 4.904846 46 H 6.455244 7.445028 7.325408 6.172442 4.940728 47 H 6.782801 7.941796 8.097667 7.136163 5.822034 48 H 7.837341 8.942462 8.944994 7.838110 6.554947 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625046 5.611878 6.428123 7.187726 7.198959 33 H 3.166903 3.691623 4.096294 4.084728 3.606299 34 H 3.200383 3.617377 4.999691 5.880589 5.636048 35 H 2.762822 4.037546 4.989291 5.046449 4.094397 36 H 7.309002 8.318709 9.600884 10.029842 9.215971 37 H 8.331273 9.142053 10.507942 11.150880 10.504461 38 H 10.045631 10.629567 12.012712 12.838477 12.368660 39 H 8.148531 8.190934 9.476238 10.606166 10.581241 40 H 5.904577 6.138630 7.477509 8.484021 8.322433 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988577 4.921041 4.976228 4.040813 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319625 3.649007 4.727622 5.433278 5.217079 47 H 4.007770 4.724207 5.633685 5.956772 5.404692 48 H 2.671903 3.194778 3.927227 4.236237 3.849929 31 32 33 34 35 31 C 0.000000 32 H 6.465142 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026268 4.983563 0.000000 35 H 2.828094 7.126633 4.779181 3.483165 0.000000 36 H 7.861206 8.798048 8.573850 5.229444 5.211594 37 H 9.129059 8.396093 9.261355 5.632015 6.806411 38 H 11.022551 9.126345 10.880923 7.017274 8.931430 39 H 9.437218 7.384823 9.494936 5.012469 8.081794 40 H 7.130499 6.481833 7.592168 2.756257 5.633059 41 H 3.363428 5.278297 4.255455 3.182959 4.521413 42 H 3.383810 7.965841 4.849066 6.933386 6.052600 43 H 2.132515 7.984633 4.102599 6.554029 4.562908 44 H 2.800505 5.158917 2.676925 3.644972 2.560702 45 H 4.099160 4.603033 3.783534 2.559548 3.028955 46 H 4.242052 7.415982 6.260377 2.653101 3.060131 47 H 4.428561 8.596705 6.840280 3.880985 2.513986 48 H 3.069151 7.887757 5.750835 3.754160 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317042 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282725 4.951772 4.298337 0.000000 40 H 4.744416 4.292371 4.950988 2.470143 0.000000 41 H 8.221111 8.814579 10.098945 7.350801 5.456056 42 H 11.091102 12.233130 13.909623 11.582260 9.502337 43 H 9.723650 11.145106 13.113321 11.540797 9.239040 44 H 6.056006 7.086916 9.032286 8.286555 6.107743 45 H 4.864988 5.513117 7.318607 6.655859 4.598847 46 H 5.798727 6.885361 8.468955 6.399752 4.062029 47 H 5.351602 6.963100 8.869852 7.555890 5.164836 48 H 6.691852 8.110831 9.929646 8.105765 5.720000 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975354 4.514473 0.000000 45 H 4.571330 7.187101 6.069809 1.770076 0.000000 46 H 3.490859 6.386946 6.050406 4.763255 4.411897 47 H 4.893538 6.869825 5.982830 4.908560 4.829301 48 H 3.558070 5.131253 4.544431 4.417561 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724522 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 3121.4451518317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000028 -0.000021 0.000020 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2590 2540. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000013 0.000000724 0.000000203 2 9 0.000000046 0.000001230 0.000000648 3 9 -0.000000650 0.000000457 0.000000060 4 8 -0.000000371 0.000000263 -0.000000237 5 7 0.000000393 -0.000001057 0.000000642 6 7 0.000000544 -0.000000237 0.000000044 7 7 0.000001299 -0.000000552 0.000000719 8 7 -0.000000042 -0.000000284 -0.000000310 9 7 -0.000000391 -0.000002223 -0.000001116 10 6 0.000001193 -0.000000642 0.000000082 11 6 0.000001042 0.000000032 0.000000437 12 6 0.000000698 0.000000743 0.000000431 13 6 0.000000217 0.000000100 0.000000448 14 6 -0.000000289 0.000000507 0.000000051 15 6 -0.000000710 0.000000615 -0.000000198 16 6 -0.000000506 0.000001112 0.000000261 17 6 0.000000079 0.000000346 0.000000123 18 6 -0.000000211 0.000000023 -0.000000045 19 6 -0.000000534 -0.000001700 -0.000001085 20 6 -0.000000264 -0.000000539 -0.000000496 21 6 0.000000022 -0.000000682 -0.000000124 22 6 -0.000000323 -0.000001027 -0.000000502 23 6 -0.000000244 -0.000001416 -0.000000736 24 6 -0.000000550 -0.000001175 -0.000000921 25 6 -0.000000370 -0.000000872 -0.000000562 26 6 0.000000249 0.000000505 0.000000171 27 6 -0.000000492 0.000000419 0.000000296 28 6 0.000000155 0.000000535 -0.000000255 29 6 -0.000000132 0.000000929 0.000000512 30 6 -0.000000009 0.000001189 0.000000570 31 6 0.000000551 0.000000887 0.000000288 32 1 0.000000989 -0.000001234 0.000000152 33 1 0.000000900 0.000000194 0.000000552 34 1 -0.000000062 -0.000000172 -0.000000132 35 1 -0.000000019 0.000000804 0.000000507 36 1 -0.000000065 0.000000229 0.000000066 37 1 0.000000072 -0.000000445 -0.000000129 38 1 -0.000000036 -0.000001212 -0.000000558 39 1 -0.000000639 -0.000001419 -0.000000995 40 1 -0.000000526 -0.000000639 -0.000000608 41 1 -0.000000294 0.000000051 -0.000000078 42 1 -0.000000049 0.000001101 0.000000366 43 1 0.000000244 0.000001457 0.000000741 44 1 0.000000746 0.000000358 0.000000763 45 1 0.000000551 0.000000022 0.000000236 46 1 -0.000000811 0.000000604 -0.000000270 47 1 -0.000000739 0.000001099 -0.000000059 48 1 -0.000000675 0.000000994 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 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 0.000000544 RMS 0.000000117 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= 4.32D-11 DEPred=-3.38D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00283 0.00323 0.00445 0.00625 Eigenvalues --- 0.00855 0.01029 0.01298 0.01596 0.01654 Eigenvalues --- 0.01844 0.01963 0.02064 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02237 0.02242 0.02265 0.02271 0.02287 Eigenvalues --- 0.02296 0.02303 0.02320 0.02363 0.02488 Eigenvalues --- 0.02522 0.02675 0.02944 0.03350 0.04383 Eigenvalues --- 0.04744 0.04843 0.05190 0.05415 0.05552 Eigenvalues --- 0.05612 0.05994 0.06715 0.07074 0.07294 Eigenvalues --- 0.07597 0.08403 0.08532 0.09604 0.12714 Eigenvalues --- 0.15320 0.15549 0.15841 0.15965 0.15976 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16024 0.16115 0.16236 0.17188 0.17973 Eigenvalues --- 0.18919 0.19339 0.21334 0.22023 0.22064 Eigenvalues --- 0.22681 0.22982 0.23172 0.23416 0.23707 Eigenvalues --- 0.24072 0.24498 0.24757 0.24980 0.25002 Eigenvalues --- 0.25116 0.25360 0.25796 0.26655 0.27260 Eigenvalues --- 0.28647 0.29412 0.29524 0.30539 0.31125 Eigenvalues --- 0.33027 0.33166 0.33705 0.34529 0.34661 Eigenvalues --- 0.34705 0.34929 0.34992 0.35180 0.35486 Eigenvalues --- 0.35537 0.35569 0.35602 0.35620 0.35723 Eigenvalues --- 0.35936 0.36000 0.36098 0.36223 0.37420 Eigenvalues --- 0.38913 0.40677 0.41009 0.42774 0.42857 Eigenvalues --- 0.43390 0.45258 0.45974 0.46108 0.46507 Eigenvalues --- 0.47190 0.47282 0.47501 0.47875 0.48231 Eigenvalues --- 0.48573 0.48744 0.49951 0.51520 0.52725 Eigenvalues --- 0.52931 0.53540 0.54283 0.55888 0.59954 Eigenvalues --- 0.64260 0.66789 1.30877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.77353387D-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= 2.16848086D-03 Quartic linear search produced a step of -0.78298. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89711 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -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 0.000034 0.000004 NO Predicted change in Energy=-3.762790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926461 6.673990 2 9 0 -1.988320 10.819621 2.821634 3 9 0 2.368685 9.374715 -0.053928 4 8 0 1.084361 8.418115 4.470995 5 7 0 1.125700 11.198090 5.088911 6 7 0 2.144361 10.918948 5.933724 7 7 0 2.700497 12.625125 4.565919 8 7 0 -0.492536 7.381479 6.490042 9 7 0 3.769637 4.254580 11.989593 10 6 0 3.060442 11.797959 5.581510 11 6 0 1.478407 12.214610 4.284370 12 6 0 -0.101718 10.427986 5.116296 13 6 0 -0.055004 9.191337 4.180186 14 6 0 -1.351357 8.339598 4.374190 15 6 0 -1.369562 7.118393 3.444123 16 6 0 -1.478634 7.879733 5.803602 17 6 0 -2.193958 7.228457 8.034310 18 6 0 -0.874666 7.012504 7.765521 19 6 0 2.985510 4.722273 11.278229 20 6 0 0.120903 6.429459 8.682178 21 6 0 -0.114485 6.371050 10.060131 22 6 0 0.818261 5.809740 10.914036 23 6 0 2.013882 5.301515 10.396981 24 6 0 2.264315 5.361404 9.023457 25 6 0 1.322298 5.921891 8.177768 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179535 9.294247 1.966889 28 6 0 1.284291 9.733444 0.659012 29 6 0 0.321844 10.524087 0.058195 30 6 0 -0.789952 10.885368 0.808468 31 6 0 -0.892051 10.445699 2.114861 32 1 0 4.019562 11.849467 6.077649 33 1 0 0.822114 12.620306 3.528133 34 1 0 0.911358 7.972163 5.323311 35 1 0 -2.207658 8.975386 4.141060 36 1 0 -2.744235 7.002612 8.934907 37 1 0 -1.027535 6.781807 10.475322 38 1 0 0.628947 5.770583 11.980288 39 1 0 3.191492 4.967116 8.624172 40 1 0 1.510947 5.962907 7.112294 41 1 0 1.954255 8.676503 2.399707 42 1 0 0.442368 10.846404 -0.968795 43 1 0 -1.578163 11.502479 0.394370 44 1 0 -0.929900 11.080878 4.842126 45 1 0 -0.239432 10.104761 6.147352 46 1 0 -0.487762 6.499156 3.616993 47 1 0 -2.260836 6.514983 3.627520 48 1 0 -1.377745 7.428458 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647502 4.234264 4.799948 0.000000 5 N 5.482517 3.870517 5.596294 2.848121 0.000000 6 N 5.978592 5.174362 6.187646 3.085019 1.352516 7 N 7.666092 5.318588 5.658468 4.507753 2.188592 8 N 2.551342 5.245513 7.415060 2.763651 4.375886 9 N 9.341927 12.661173 13.161491 9.004168 10.140126 10 C 7.255836 5.836442 6.173233 4.069580 2.084640 11 C 6.630220 4.012952 5.261029 3.821449 1.343503 12 C 4.118029 2.996351 5.826105 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994439 5.875238 2.438906 3.849366 15 C 3.697663 3.803871 5.594805 2.960656 5.057231 16 C 1.734487 4.218394 7.165716 2.938476 4.278415 17 C 1.718345 6.333303 9.531197 4.985967 5.954283 18 C 2.539999 6.338484 8.788809 4.082577 5.355823 19 C 8.187285 11.551218 12.265541 7.975716 9.148921 20 C 3.984752 7.620256 9.489289 4.755740 6.054835 21 C 4.699584 8.700394 10.838926 6.071749 7.039275 22 C 6.072197 9.922840 11.636541 6.956091 7.941090 23 C 6.758094 10.190828 11.222225 6.759771 7.983362 24 C 6.291536 9.291912 9.925547 5.608982 7.130498 25 C 4.977338 7.977224 8.987644 4.475255 6.117022 26 C 5.273793 2.369922 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836241 3.613972 2.350146 4.948673 5.138928 30 C 6.924442 2.343768 3.605937 4.797342 4.699970 31 C 5.611080 1.356890 4.059933 3.683567 3.671836 32 H 8.044514 6.910634 6.815133 4.792798 3.126712 33 H 6.809622 3.411766 5.075126 4.314646 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278200 6.220956 3.355115 4.117051 36 H 2.453565 7.246590 10.609806 6.048826 6.882595 37 H 4.423284 8.706663 11.363213 6.571876 7.290638 38 H 6.768758 10.780714 12.682224 7.975356 8.786106 39 H 7.115194 9.734049 9.767977 5.796402 7.455911 40 H 4.919356 7.364937 7.983163 3.631319 5.625801 41 H 6.569713 4.507202 2.584488 2.261353 3.778456 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360816 2.554630 4.506213 5.763784 5.426071 44 H 4.183490 2.295843 6.145161 3.359359 2.073677 45 H 3.538809 3.824923 6.766914 2.721649 2.044321 46 H 4.193411 4.642271 5.468436 2.623604 5.181678 47 H 3.433344 4.387894 6.569900 3.940013 5.961190 48 H 4.592857 3.471647 4.882126 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447067 6.433781 0.000000 9 N 9.150348 11.239218 7.628150 0.000000 10 C 1.317543 1.358377 5.740591 9.923158 0.000000 11 C 2.200591 1.319582 5.666459 11.312925 2.087823 12 C 2.440103 3.603158 3.364687 10.017012 3.477428 13 C 3.301022 4.419556 2.966893 9.999314 4.296998 14 C 4.615760 5.900850 2.476367 10.045214 5.734270 15 C 5.743691 6.938869 3.180567 10.374866 6.789087 16 C 4.730735 6.443271 1.300710 8.885526 6.000419 17 C 6.070683 8.069043 2.302828 7.749366 7.382770 18 C 5.265958 7.383818 1.381671 6.857002 6.569290 19 C 8.226181 10.372628 6.488060 1.157424 9.084248 20 C 5.639494 7.873002 2.467409 5.383526 6.861183 21 C 6.543164 8.787715 3.729534 4.825835 7.719427 22 C 7.257138 9.502151 4.874451 3.505135 8.325982 23 C 7.175879 9.386585 5.086507 2.591363 8.154008 24 C 6.359806 8.533554 4.254306 3.505570 7.342347 25 C 5.539142 7.738102 2.876185 4.826946 6.655064 26 C 4.021786 4.375263 4.426477 11.336560 4.656868 27 C 4.393896 4.490327 5.187814 11.513534 4.782454 28 C 5.474279 5.062745 6.533740 12.828755 5.625649 29 C 6.164360 5.512888 7.204711 13.912306 6.295211 30 C 5.905893 5.415573 6.681765 13.775876 6.200023 31 C 4.901782 4.864564 5.356423 12.552753 5.428486 32 H 2.098323 2.151024 6.363333 9.627869 1.081073 33 H 3.229524 2.146007 6.160075 12.258449 3.146860 34 H 3.252144 5.042293 1.918616 8.150430 4.395673 35 H 5.092263 6.131157 3.316610 10.936797 6.147739 36 H 6.945730 8.963583 3.345303 7.701514 8.242264 37 H 6.913970 9.108438 4.065500 5.629632 8.113122 38 H 8.084743 10.307712 5.830567 3.487448 9.120625 39 H 6.615082 8.680760 4.894458 3.488268 7.478997 40 H 5.133477 7.230782 2.532487 5.639868 6.228328 41 H 4.189747 4.565191 4.939101 10.715173 4.592495 42 H 7.109628 6.236670 8.277318 14.914512 7.118024 43 H 6.699413 6.080221 7.437636 14.682649 6.964939 44 H 3.266327 3.954842 4.073386 10.943961 4.121132 45 H 2.528044 4.182864 2.756404 9.188527 3.751835 46 H 5.641797 6.970865 3.005483 9.657329 6.672810 47 H 6.642232 7.926490 3.474440 10.554634 7.748801 48 H 6.090218 6.952531 4.187047 11.338848 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562605 1.535154 0.000000 16 C 5.462903 2.976890 2.526362 1.506948 2.481667 17 C 7.239477 4.809288 4.825172 3.916769 4.664928 18 C 6.687098 4.391055 4.274785 3.672811 4.350933 19 C 10.359563 8.947377 8.921854 8.919597 9.277999 20 C 7.392665 5.362209 5.284585 4.937098 5.489384 21 C 8.369224 6.395341 6.521603 6.142878 6.775344 22 C 9.241786 7.469159 7.585678 7.340095 7.892954 23 C 9.243464 7.657812 7.619681 7.538487 7.942982 24 C 8.369171 6.821603 6.595824 6.599879 6.886293 25 C 7.401434 5.630748 5.344801 5.240319 5.575403 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740128 3.584095 2.536407 3.621031 3.662575 28 C 4.397395 4.719194 3.806082 4.763612 4.651696 29 C 4.696388 5.076715 4.348454 5.118536 5.091573 30 C 4.358237 4.386371 3.844265 4.417069 4.633867 31 C 3.668089 3.103796 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221888 6.638353 7.639449 33 H 1.080373 2.860419 3.598936 4.874859 5.922968 34 H 4.404463 2.664628 1.930537 2.481072 3.076177 35 H 4.909193 2.737903 2.163812 1.091708 2.153264 36 H 8.162299 5.770431 5.884713 4.952552 5.661434 37 H 8.609471 6.547589 6.810315 6.305187 7.047555 38 H 10.073441 8.327043 8.544644 8.268867 8.869991 39 H 8.619438 7.278154 6.937780 7.076260 7.229393 40 H 6.861633 5.149915 4.633813 4.619379 4.804993 41 H 4.036903 3.830741 2.733548 3.865121 3.816579 42 H 5.526400 6.123678 5.431264 6.168388 6.054337 43 H 4.998184 5.062708 4.689754 5.088636 5.344596 44 H 2.719629 1.089644 2.184943 2.812687 4.224808 45 H 3.297444 1.089273 2.176718 2.737934 4.183663 46 H 6.080923 4.222872 2.784296 2.169418 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884182 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753898 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761675 10.287692 6.766977 27 C 4.877199 7.243033 6.561267 10.529271 7.377181 28 C 6.126728 8.530427 7.909936 11.864812 8.754483 29 C 6.576019 8.989374 8.553697 12.909118 9.548793 30 C 5.870220 8.219308 7.962842 12.722176 9.092859 31 C 4.531563 6.861886 6.611890 11.478693 7.764400 32 H 6.787050 7.986869 7.085097 8.883254 7.166561 33 H 5.739707 7.646853 7.230628 11.274893 8.085942 34 H 2.439526 4.188747 3.174149 7.094008 3.779781 35 H 2.120372 4.267241 4.332031 9.797813 5.703130 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401434 39 H 6.184581 5.870662 4.631904 2.673274 3.401518 40 H 3.784772 4.022195 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289965 9.773821 6.919525 42 H 7.639158 10.054633 9.629208 13.927029 10.618569 43 H 6.511065 8.775827 8.659599 13.610903 9.864588 44 H 3.387163 5.160332 5.010087 9.858282 6.122572 45 H 2.569929 3.956502 3.547401 8.105389 4.479177 46 H 2.769310 4.791208 4.198036 8.597411 5.102101 47 H 2.685091 4.464674 4.392271 9.448349 5.588342 48 H 3.436944 5.698705 5.407161 10.257755 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031455 9.070359 9.025230 7.924647 6.718110 27 C 8.701731 9.608524 9.365067 8.151021 7.068817 28 C 10.081830 10.989911 10.723914 9.488894 8.429773 29 C 10.838672 11.845707 11.705928 10.526273 9.386617 30 C 10.316423 11.422384 11.444670 10.359960 9.132595 31 C 8.962961 10.091717 10.173523 9.140098 7.882069 32 H 7.934958 8.373605 8.096608 7.338504 6.842652 33 H 9.088312 10.046661 10.107724 9.217928 8.169336 34 H 5.104251 5.995077 5.838668 4.726271 3.538419 35 H 6.797009 8.065401 8.393764 7.543024 6.170853 36 H 2.929263 4.246324 5.260329 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262983 9.055529 8.680466 7.413507 6.432204 42 H 11.915371 12.911659 12.743481 11.543388 10.425196 43 H 11.040871 12.198913 12.304753 11.266702 10.006843 44 H 7.076366 8.228551 8.539514 7.771675 6.543245 45 H 5.409810 6.502860 6.797642 6.086063 4.904894 46 H 6.455213 7.444986 7.325353 6.172379 4.940670 47 H 6.782774 7.941757 8.097612 7.136096 5.821973 48 H 7.837321 8.942434 8.944953 7.838062 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625053 5.611885 6.428133 7.187738 7.198971 33 H 3.166888 3.691599 4.096271 4.084713 3.606293 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037544 4.989290 5.046448 4.094397 36 H 7.308995 8.318703 9.600880 10.029838 9.215966 37 H 8.331269 9.142043 10.507933 11.150876 10.504463 38 H 10.045631 10.629558 12.012703 12.838474 12.368664 39 H 8.148542 8.190937 9.476237 10.606167 10.581249 40 H 5.904588 6.138635 7.477511 8.484023 8.322438 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921043 4.976231 4.040818 45 H 3.461034 4.488504 5.708020 6.129332 5.423662 46 H 3.319627 3.649007 4.727625 5.433284 5.217086 47 H 4.007774 4.724209 5.633689 5.956780 5.404703 48 H 2.671909 3.194781 3.927232 4.236246 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465152 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026275 4.983559 0.000000 35 H 2.828095 7.126639 4.779188 3.483164 0.000000 36 H 7.861199 8.798004 8.573829 5.229437 5.211595 37 H 9.129062 8.396065 9.261356 5.632005 6.806421 38 H 11.022558 9.126349 10.880944 7.017268 8.931438 39 H 9.437231 7.384933 9.494993 5.012485 8.081791 40 H 7.130509 6.481916 7.592211 2.756280 5.633053 41 H 3.363428 5.278301 4.255429 3.182953 4.521411 42 H 3.383810 7.965854 4.849051 6.933383 6.052599 43 H 2.132515 7.984647 4.102601 6.554029 4.562909 44 H 2.800510 5.158917 2.676933 3.644980 2.560714 45 H 4.099162 4.603030 3.783538 2.559558 3.028962 46 H 4.242058 7.415971 6.260364 2.653075 3.060131 47 H 4.428570 8.596700 6.840280 3.880966 2.513987 48 H 3.069163 7.887759 5.750833 3.754143 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744416 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814563 10.098928 7.350801 5.456061 42 H 11.091099 12.233126 13.909619 11.582259 9.502336 43 H 9.723646 11.145112 13.113331 11.540806 9.239045 44 H 6.055983 7.086921 9.032309 8.286606 6.107785 45 H 4.864960 5.513117 7.318628 6.655920 4.598902 46 H 5.798737 6.885342 8.468917 6.399680 4.061961 47 H 5.351618 6.963090 8.869820 7.555813 5.164764 48 H 6.691861 8.110822 9.929621 8.105708 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479373 5.975357 4.514479 0.000000 45 H 4.571327 7.187102 6.069812 1.770076 0.000000 46 H 3.490855 6.386952 6.050414 4.763257 4.411890 47 H 4.893535 6.869834 5.982843 4.908569 4.829300 48 H 3.558067 5.131262 4.544444 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449353192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000025 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000046 0.000018 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000032 0.000000613 0.000000166 2 9 0.000000374 0.000001127 0.000000717 3 9 -0.000000413 0.000000385 -0.000000088 4 8 -0.000000197 -0.000000146 0.000000005 5 7 0.000000691 -0.000000261 0.000000441 6 7 0.000000707 -0.000000568 0.000000027 7 7 0.000001236 -0.000000487 0.000000480 8 7 -0.000000152 0.000000239 -0.000000054 9 7 -0.000000425 -0.000002130 -0.000001140 10 6 0.000001000 -0.000000825 0.000000304 11 6 0.000000894 -0.000000113 0.000000581 12 6 0.000000439 0.000000170 0.000000408 13 6 0.000000105 0.000000427 0.000000100 14 6 -0.000000187 0.000000698 0.000000210 15 6 -0.000000669 0.000000827 -0.000000068 16 6 -0.000000375 0.000000455 -0.000000061 17 6 -0.000000058 0.000000298 0.000000076 18 6 -0.000000200 -0.000000140 -0.000000057 19 6 -0.000000459 -0.000001836 -0.000000989 20 6 -0.000000195 -0.000000492 -0.000000359 21 6 -0.000000094 -0.000000731 -0.000000292 22 6 -0.000000078 -0.000001082 -0.000000504 23 6 -0.000000375 -0.000001325 -0.000000787 24 6 -0.000000496 -0.000001227 -0.000000767 25 6 -0.000000409 -0.000000750 -0.000000581 26 6 -0.000000047 0.000000532 0.000000217 27 6 -0.000000268 0.000000387 0.000000089 28 6 -0.000000140 0.000000554 0.000000077 29 6 -0.000000090 0.000000963 0.000000343 30 6 0.000000117 0.000001167 0.000000600 31 6 0.000000230 0.000000898 0.000000511 32 1 0.000001033 -0.000001163 0.000000145 33 1 0.000000920 0.000000218 0.000000637 34 1 -0.000000089 -0.000000089 -0.000000214 35 1 0.000000001 0.000001023 0.000000413 36 1 -0.000000011 0.000000282 0.000000087 37 1 0.000000101 -0.000000471 -0.000000155 38 1 -0.000000003 -0.000001211 -0.000000536 39 1 -0.000000671 -0.000001410 -0.000000967 40 1 -0.000000581 -0.000000671 -0.000000591 41 1 -0.000000309 0.000000062 -0.000000175 42 1 -0.000000082 0.000001118 0.000000391 43 1 0.000000277 0.000001463 0.000000752 44 1 0.000000691 0.000000457 0.000000606 45 1 0.000000557 0.000000073 0.000000313 46 1 -0.000000840 0.000000562 -0.000000278 47 1 -0.000000809 0.000001079 -0.000000059 48 1 -0.000000681 0.000001051 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 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 0.000000193 RMS 0.000000049 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= 7.28D-12 DEPred=-3.76D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00216 0.00288 0.00303 0.00453 0.00638 Eigenvalues --- 0.00844 0.01019 0.01274 0.01599 0.01648 Eigenvalues --- 0.01846 0.01952 0.02021 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02236 0.02239 0.02264 0.02268 0.02283 Eigenvalues --- 0.02296 0.02301 0.02320 0.02365 0.02484 Eigenvalues --- 0.02521 0.02581 0.02927 0.03331 0.04399 Eigenvalues --- 0.04759 0.04823 0.05188 0.05436 0.05552 Eigenvalues --- 0.05614 0.05982 0.06647 0.07080 0.07416 Eigenvalues --- 0.07682 0.08362 0.08529 0.09605 0.12761 Eigenvalues --- 0.15308 0.15526 0.15843 0.15966 0.15978 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16024 0.16118 0.16236 0.17201 0.17911 Eigenvalues --- 0.18851 0.19363 0.21479 0.22024 0.22077 Eigenvalues --- 0.22866 0.23004 0.23156 0.23419 0.23727 Eigenvalues --- 0.24127 0.24532 0.24832 0.24983 0.25004 Eigenvalues --- 0.25157 0.25351 0.25798 0.26552 0.27313 Eigenvalues --- 0.28619 0.29404 0.29519 0.30520 0.31133 Eigenvalues --- 0.33021 0.33263 0.33724 0.34536 0.34662 Eigenvalues --- 0.34705 0.34910 0.34995 0.35158 0.35488 Eigenvalues --- 0.35535 0.35570 0.35600 0.35618 0.35722 Eigenvalues --- 0.35929 0.36000 0.36101 0.36223 0.37422 Eigenvalues --- 0.38805 0.40652 0.41009 0.42772 0.42850 Eigenvalues --- 0.43399 0.45334 0.45915 0.46109 0.46640 Eigenvalues --- 0.47135 0.47360 0.47474 0.47886 0.48250 Eigenvalues --- 0.48601 0.48765 0.49826 0.51584 0.52617 Eigenvalues --- 0.52866 0.53535 0.54268 0.55885 0.59998 Eigenvalues --- 0.64595 0.66794 1.30961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.03960795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15581674D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 -0.00000 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0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000038 0.000004 NO Predicted change in Energy=-2.422490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978215 7.926393 6.673957 2 9 0 -1.988309 10.819641 2.821660 3 9 0 2.368665 9.374725 -0.053944 4 8 0 1.084353 8.418085 4.470977 5 7 0 1.125716 11.198055 5.088927 6 7 0 2.144377 10.918891 5.933732 7 7 0 2.700524 12.625084 4.565952 8 7 0 -0.492540 7.381473 6.490031 9 7 0 3.769663 4.254685 11.989624 10 6 0 3.060465 11.797900 5.581529 11 6 0 1.478430 12.214583 4.284400 12 6 0 -0.101708 10.427959 5.116304 13 6 0 -0.055007 9.191321 4.180180 14 6 0 -1.351367 8.339592 4.374178 15 6 0 -1.369589 7.118401 3.444093 16 6 0 -1.478644 7.879707 5.803583 17 6 0 -2.193973 7.228402 8.034282 18 6 0 -0.874674 7.012481 7.765505 19 6 0 2.985529 4.722354 11.278252 20 6 0 0.120902 6.429462 8.682171 21 6 0 -0.114485 6.371075 10.060125 22 6 0 0.818268 5.809791 10.914039 23 6 0 2.013894 5.301568 10.396993 24 6 0 2.264324 5.361433 9.023468 25 6 0 1.322302 5.921897 8.177769 26 6 0 0.070368 9.649149 2.730453 27 6 0 1.179524 9.294244 1.966879 28 6 0 1.284278 9.733457 0.659007 29 6 0 0.321837 10.524118 0.058204 30 6 0 -0.789951 10.885402 0.808488 31 6 0 -0.892048 10.445717 2.114876 32 1 0 4.019586 11.849394 6.077667 33 1 0 0.822138 12.620297 3.528171 34 1 0 0.911353 7.972137 5.323295 35 1 0 -2.207661 8.975392 4.141060 36 1 0 -2.744252 7.002540 8.934873 37 1 0 -1.027538 6.781831 10.475309 38 1 0 0.628957 5.770653 11.980293 39 1 0 3.191504 4.967146 8.624190 40 1 0 1.510949 5.962894 7.112294 41 1 0 1.954239 8.676486 2.399684 42 1 0 0.442359 10.846448 -0.968781 43 1 0 -1.578157 11.502528 0.394402 44 1 0 -0.929885 11.080862 4.842141 45 1 0 -0.239423 10.104725 6.147357 46 1 0 -0.487797 6.499149 3.616951 47 1 0 -2.260871 6.515000 3.627482 48 1 0 -1.377770 7.428482 2.397882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918435 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647509 4.234262 4.799950 0.000000 5 N 5.482549 3.870511 5.596299 2.848123 0.000000 6 N 5.978623 5.174355 6.187650 3.085018 1.352516 7 N 7.666125 5.318584 5.658481 4.507757 2.188592 8 N 2.551342 5.245501 7.415063 2.763646 4.375860 9 N 9.341927 12.661140 13.161502 9.004157 10.140042 10 C 7.255868 5.836437 6.173242 4.069582 2.084640 11 C 6.630252 4.012948 5.261039 3.821453 1.343503 12 C 4.118059 2.996343 5.826106 2.421318 1.449265 13 C 4.045259 2.869611 4.882174 1.407337 2.499381 14 C 2.847166 2.994438 5.875236 2.438906 3.849366 15 C 3.697641 3.803869 5.594802 2.960659 5.057232 16 C 1.734487 4.218393 7.165716 2.938476 4.278418 17 C 1.718345 6.333303 9.531199 4.985971 5.954292 18 C 2.539999 6.338474 8.788812 4.082575 5.355806 19 C 8.187285 11.551188 12.265551 7.975706 9.148844 20 C 3.984752 7.620239 9.489294 4.755735 6.054794 21 C 4.699584 8.700364 10.838926 6.071741 7.039222 22 C 6.072198 9.922806 11.636543 6.956080 7.941023 23 C 6.758095 10.190801 11.222234 6.759762 7.983294 24 C 6.291537 9.291897 9.925562 5.608977 7.130441 25 C 4.977338 7.977215 8.987658 4.475253 6.116979 26 C 5.273800 2.369921 3.620821 2.360743 3.012518 27 C 6.427628 3.618378 2.346115 2.654660 3.657127 28 C 7.590386 4.070221 1.346433 4.037486 4.668445 29 C 7.836244 3.613973 2.350146 4.948674 5.138928 30 C 6.924447 2.343768 3.605938 4.797342 4.699967 31 C 5.611088 1.356890 4.059933 3.683567 3.671834 32 H 8.044546 6.910628 6.815143 4.792799 3.126713 33 H 6.809654 3.411764 5.075138 4.314652 2.133282 34 H 4.117660 4.772264 5.745059 0.977366 3.241516 35 H 2.847757 2.278199 6.220955 3.355115 4.117048 36 H 2.453565 7.246592 10.609807 6.048831 6.882609 37 H 4.423284 8.706627 11.363207 6.571866 7.290587 38 H 6.768759 10.780674 12.682222 7.975344 8.786033 39 H 7.115194 9.734039 9.767999 5.796399 7.455856 40 H 4.919356 7.364940 7.983184 3.631323 5.625774 41 H 6.569715 4.507202 2.584487 2.261355 3.778463 42 H 8.867836 4.502923 2.591052 5.991667 6.106262 43 H 7.360823 2.554630 4.506214 5.763784 5.426066 44 H 4.183526 2.295832 6.145159 3.359360 2.073676 45 H 3.538844 3.824914 6.766916 2.721651 2.044321 46 H 4.193387 4.642271 5.468435 2.623610 5.181684 47 H 3.433311 4.387890 6.569895 3.940017 5.961190 48 H 4.592838 3.471644 4.882119 3.367356 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447036 6.433755 0.000000 9 N 9.150247 11.239108 7.628152 0.000000 10 C 1.317543 1.358377 5.740562 9.923041 0.000000 11 C 2.200591 1.319582 5.666435 11.312834 2.087823 12 C 2.440103 3.603159 3.364663 10.016953 3.477429 13 C 3.301020 4.419559 2.966884 9.999294 4.296999 14 C 4.615758 5.900851 2.476370 10.045219 5.734270 15 C 5.743691 6.938872 3.180591 10.374916 6.789089 16 C 4.730736 6.443274 1.300710 8.885528 6.000421 17 C 6.070692 8.069052 2.302827 7.749366 7.382779 18 C 5.265938 7.383799 1.381671 6.857003 6.569269 19 C 8.226087 10.372529 6.488061 1.157424 9.084141 20 C 5.639445 7.872957 2.467410 5.383526 6.861133 21 C 6.543104 8.787653 3.729531 4.825834 7.719363 22 C 7.257061 9.502070 4.874449 3.505135 8.325897 23 C 7.175795 9.386500 5.086508 2.591364 8.153915 24 C 6.359732 8.533484 4.254311 3.505570 7.342267 25 C 5.539085 7.738052 2.876191 4.826946 6.655005 26 C 4.021785 4.375268 4.426471 11.336546 4.656871 27 C 4.393899 4.490337 5.187812 11.513531 4.782461 28 C 5.474281 5.062755 6.533740 12.828755 5.625655 29 C 6.164359 5.512894 7.204709 13.912299 6.295214 30 C 5.905890 5.415575 6.681759 13.775859 6.200023 31 C 4.901779 4.864565 5.356415 12.552732 5.428484 32 H 2.098323 2.151024 6.363305 9.627736 1.081073 33 H 3.229524 2.146008 6.160055 12.258367 3.146860 34 H 3.252129 5.042283 1.918612 8.150419 4.395661 35 H 5.092259 6.131156 3.316607 10.936793 6.147736 36 H 6.945744 8.963597 3.345303 7.701513 8.242277 37 H 6.913916 9.108379 4.065494 5.629632 8.113064 38 H 8.084661 10.307622 5.830563 3.487446 9.120532 39 H 6.615006 8.680689 4.894465 3.488268 7.478914 40 H 5.133435 7.230749 2.532498 5.639869 6.228286 41 H 4.189753 4.565204 4.939102 10.715178 4.592505 42 H 7.109628 6.236676 8.277317 14.914508 7.118027 43 H 6.699408 6.080220 7.437630 14.682628 6.964937 44 H 3.266327 3.954841 4.073364 10.943900 4.121132 45 H 2.528044 4.182863 2.756374 9.188461 3.751835 46 H 5.641802 6.970873 3.005512 9.657392 6.672817 47 H 6.642233 7.926493 3.474471 10.554704 7.748803 48 H 6.090215 6.952531 4.187066 11.338896 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799101 2.544342 1.563211 0.000000 15 C 5.898169 3.918799 2.562606 1.535154 0.000000 16 C 5.462907 2.976893 2.526363 1.506948 2.481667 17 C 7.239486 4.809296 4.825177 3.916770 4.664926 18 C 6.687081 4.391040 4.274781 3.672813 4.350949 19 C 10.359480 8.947322 8.921835 8.919602 9.278046 20 C 7.392625 5.362177 5.284575 4.937101 5.489413 21 C 8.369168 6.395298 6.521585 6.142876 6.775371 22 C 9.241715 7.469108 7.585659 7.340095 7.892989 23 C 9.243392 7.657763 7.619664 7.538492 7.943025 24 C 8.369113 6.821563 6.595814 6.599889 6.886340 25 C 7.401392 5.630717 5.344795 5.240330 5.575445 26 C 3.313434 2.515639 1.525461 2.537341 2.997906 27 C 3.740138 3.584097 2.536407 3.621030 3.662572 28 C 4.397404 4.719194 3.806082 4.763611 4.651692 29 C 4.696393 5.076713 4.348453 5.118535 5.091570 30 C 4.358238 4.386367 3.844264 4.417068 4.633864 31 C 3.668090 3.103792 2.557270 3.122689 3.614678 32 H 3.131557 4.464276 5.221888 6.638352 7.639451 33 H 1.080373 2.860420 3.598941 4.874863 5.922972 34 H 4.404456 2.664620 1.930537 2.481077 3.076192 35 H 4.909193 2.737899 2.163811 1.091708 2.153263 36 H 8.162312 5.770442 5.884719 4.952552 5.661430 37 H 8.609416 6.547545 6.810295 6.305179 7.047572 38 H 10.073361 8.326987 8.544620 8.268863 8.870023 39 H 8.619382 7.278117 6.937774 7.076274 7.229445 40 H 6.861608 5.149898 4.633816 4.619396 4.805038 41 H 4.036915 3.830745 2.733549 3.865121 3.816577 42 H 5.526405 6.123676 5.431263 6.168387 6.054334 43 H 4.998182 5.062702 4.689752 5.088636 5.344594 44 H 2.719628 1.089644 2.184942 2.812686 4.224805 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080931 4.222875 2.784299 2.169418 1.091289 47 H 6.848296 4.710607 3.511980 2.171149 1.091836 48 H 5.884182 4.244410 2.834412 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027098 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771709 2.451977 2.418997 23 C 6.320129 5.196271 4.265650 1.433939 2.792163 24 C 5.542487 4.933607 3.763208 2.452062 2.418972 25 C 4.161139 3.753895 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761672 10.287679 6.766970 27 C 4.877199 7.243035 6.561268 10.529269 7.377181 28 C 6.126728 8.530429 7.909937 11.864812 8.754484 29 C 6.576019 8.989375 8.553696 12.909113 9.548790 30 C 5.870220 8.219308 7.962838 12.722161 9.092851 31 C 4.531563 6.861887 6.611885 11.478674 7.764389 32 H 6.787051 7.986878 7.085076 8.883133 7.166508 33 H 5.739712 7.646862 7.230613 11.274818 8.085907 34 H 2.439530 4.188752 3.174149 7.093998 3.779776 35 H 2.120372 4.267240 4.332029 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742009 2.723896 4.581579 2.158338 38 H 6.858704 5.066060 4.644080 2.673056 3.401435 39 H 6.184587 5.870659 4.631904 2.673274 3.401518 40 H 3.784780 4.022191 2.686915 4.590047 2.148122 41 H 4.899600 7.145160 6.289968 9.773827 6.919529 42 H 7.639158 10.054633 9.629207 13.927026 10.618568 43 H 6.511065 8.775827 8.659593 13.610884 9.864578 44 H 3.387167 5.160342 5.010073 9.858226 6.122541 45 H 2.569932 3.956512 3.547382 8.105327 4.479138 46 H 2.769310 4.791206 4.198057 8.597471 5.102139 47 H 2.685092 4.464672 4.392296 9.448416 5.588384 48 H 3.436944 5.698703 5.407175 10.257800 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031440 9.070342 9.025219 7.924644 6.718110 27 C 8.701724 9.608517 9.365065 8.151027 7.068824 28 C 10.081824 10.989905 10.723915 9.488903 8.429782 29 C 10.838661 11.845695 11.705923 10.526278 9.386624 30 C 10.316404 11.422363 11.444657 10.359958 9.132596 31 C 8.962940 10.091693 10.173506 9.140091 7.882067 32 H 7.934891 8.373514 8.096505 7.338414 6.842587 33 H 9.088259 10.046594 10.107660 9.217879 8.169302 34 H 5.104243 5.995067 5.838659 4.726265 3.538416 35 H 6.796998 8.065391 8.393760 7.543027 6.170858 36 H 2.929269 4.246328 5.260328 5.271329 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397046 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082823 41 H 8.262983 9.055530 8.680471 7.413517 6.432214 42 H 11.915360 12.911648 12.743478 11.543395 10.425205 43 H 11.040848 12.198888 12.304736 11.266697 10.006843 44 H 7.076322 8.228498 8.539464 7.771636 6.543217 45 H 5.409760 6.502802 6.797585 6.086015 4.904856 46 H 6.455249 7.445033 7.325409 6.172437 4.940722 47 H 6.782815 7.941809 8.097672 7.136159 5.822028 48 H 7.837344 8.942465 8.944994 7.838107 6.554943 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784328 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389470 1.382171 32 H 5.625055 5.611892 6.428140 7.187742 7.198971 33 H 3.166896 3.691610 4.096282 4.084720 3.606295 34 H 3.200383 3.617376 4.999690 5.880588 5.636048 35 H 2.762821 4.037543 4.989289 5.046447 4.094396 36 H 7.308998 8.318706 9.600882 10.029839 9.215968 37 H 8.331249 9.142031 10.507920 11.150857 10.504437 38 H 10.045610 10.629547 12.012692 12.838456 12.368637 39 H 8.148544 8.190948 9.476253 10.606179 10.581254 40 H 5.904598 6.138651 7.477529 8.484040 8.322452 41 H 2.145799 1.081263 2.143826 3.400148 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867040 3.375376 2.163398 1.083319 44 H 2.740353 3.988577 4.921040 4.976226 4.040810 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319627 3.649007 4.727624 5.433283 5.217086 47 H 4.007770 4.724205 5.633683 5.956774 5.404697 48 H 2.671904 3.194774 3.927225 4.236240 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465151 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026262 4.983555 0.000000 35 H 2.828094 7.126636 4.779189 3.483167 0.000000 36 H 7.861202 8.798018 8.573842 5.229442 5.211595 37 H 9.129034 8.396006 9.261302 5.631996 6.806402 38 H 11.022528 9.126250 10.880869 7.017257 8.931423 39 H 9.437230 7.384838 9.494947 5.012481 8.081799 40 H 7.130518 6.481867 7.592194 2.756282 5.633066 41 H 3.363428 5.278311 4.255441 3.182958 4.521411 42 H 3.383810 7.965858 4.849057 6.933386 6.052598 43 H 2.132515 7.984644 4.102600 6.554029 4.562909 44 H 2.800503 5.158917 2.676931 3.644975 2.560710 45 H 4.099158 4.603030 3.783537 2.559550 3.028957 46 H 4.242058 7.415979 6.260372 2.653096 3.060131 47 H 4.428565 8.596703 6.840281 3.880983 2.513985 48 H 3.069158 7.887759 5.750834 3.754156 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282719 4.951772 4.298337 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221108 8.814559 10.098926 7.350816 5.456078 42 H 11.091100 12.233108 13.909602 11.582274 9.502356 43 H 9.723647 11.145082 13.113298 11.540809 9.239057 44 H 6.055997 7.086875 9.032249 8.286571 6.107771 45 H 4.864974 5.513069 7.318566 6.655875 4.598877 46 H 5.798731 6.885369 8.468962 6.399744 4.062016 47 H 5.351612 6.963120 8.869870 7.555881 5.164819 48 H 6.691857 8.110835 9.929650 8.105760 5.719993 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975351 4.514470 0.000000 45 H 4.571332 7.187100 6.069806 1.770076 0.000000 46 H 3.490856 6.386951 6.050414 4.763258 4.411895 47 H 4.893533 6.869828 5.982837 4.908566 4.829300 48 H 3.558062 5.131256 4.544440 4.417566 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4459006790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000071 -0.000015 0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2263 1344. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000069 0.000000831 0.000000392 2 9 0.000000000 0.000001229 0.000000625 3 9 -0.000000565 0.000000458 0.000000036 4 8 -0.000000290 0.000000215 -0.000000371 5 7 0.000000550 -0.000000604 0.000000398 6 7 0.000000784 -0.000000515 0.000000507 7 7 0.000000905 -0.000000683 0.000000542 8 7 -0.000000010 -0.000000308 -0.000000552 9 7 -0.000000669 -0.000002219 -0.000001324 10 6 0.000000991 -0.000000594 0.000000020 11 6 0.000001169 0.000000137 0.000000293 12 6 0.000000705 0.000000600 0.000000437 13 6 0.000000174 -0.000000129 0.000000477 14 6 -0.000000255 0.000000415 0.000000039 15 6 -0.000000772 0.000000705 -0.000000200 16 6 -0.000000307 0.000001005 0.000000350 17 6 -0.000000005 0.000000380 0.000000117 18 6 -0.000000344 0.000000009 0.000000171 19 6 0.000000106 -0.000001886 -0.000000616 20 6 -0.000000232 -0.000000536 -0.000000414 21 6 -0.000000001 -0.000000574 -0.000000208 22 6 -0.000000683 -0.000000975 -0.000000492 23 6 -0.000000425 -0.000001402 -0.000000856 24 6 -0.000000468 -0.000001114 -0.000001223 25 6 -0.000000427 -0.000000845 -0.000000578 26 6 0.000000331 0.000000612 0.000000225 27 6 -0.000000328 0.000000424 0.000000177 28 6 -0.000000050 0.000000575 -0.000000170 29 6 -0.000000087 0.000000930 0.000000526 30 6 -0.000000003 0.000001136 0.000000506 31 6 0.000000505 0.000000903 0.000000205 32 1 0.000000982 -0.000001252 0.000000190 33 1 0.000000992 0.000000146 0.000000672 34 1 -0.000000184 -0.000000099 -0.000000056 35 1 0.000000036 0.000000840 0.000000506 36 1 -0.000000062 0.000000231 0.000000090 37 1 0.000000064 -0.000000503 -0.000000133 38 1 -0.000000067 -0.000001294 -0.000000496 39 1 -0.000000586 -0.000001414 -0.000000990 40 1 -0.000000459 -0.000000586 -0.000000620 41 1 -0.000000302 0.000000098 -0.000000073 42 1 -0.000000067 0.000001079 0.000000377 43 1 0.000000224 0.000001418 0.000000735 44 1 0.000000711 0.000000384 0.000000714 45 1 0.000000517 0.000000062 0.000000323 46 1 -0.000000773 0.000000615 -0.000000243 47 1 -0.000000723 0.000001114 -0.000000048 48 1 -0.000000672 0.000000981 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000153 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= -2.50D-11 DEPred=-2.42D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00280 0.00351 0.00452 0.00661 Eigenvalues --- 0.00875 0.01039 0.01291 0.01599 0.01663 Eigenvalues --- 0.01845 0.01968 0.02121 0.02126 0.02146 Eigenvalues --- 0.02179 0.02190 0.02222 0.02229 0.02234 Eigenvalues --- 0.02238 0.02245 0.02265 0.02272 0.02288 Eigenvalues --- 0.02298 0.02307 0.02331 0.02362 0.02483 Eigenvalues --- 0.02522 0.02877 0.03189 0.03449 0.04363 Eigenvalues --- 0.04754 0.04826 0.05210 0.05416 0.05551 Eigenvalues --- 0.05613 0.05995 0.06702 0.07083 0.07134 Eigenvalues --- 0.07575 0.08412 0.08529 0.09607 0.12716 Eigenvalues --- 0.15310 0.15529 0.15843 0.15966 0.15981 Eigenvalues --- 0.16001 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16024 0.16113 0.16236 0.17210 0.18082 Eigenvalues --- 0.18906 0.19347 0.21504 0.22006 0.22061 Eigenvalues --- 0.22715 0.22999 0.23167 0.23386 0.23724 Eigenvalues --- 0.24126 0.24517 0.24823 0.24986 0.25002 Eigenvalues --- 0.25168 0.25374 0.25797 0.26633 0.27228 Eigenvalues --- 0.28506 0.29387 0.29532 0.30499 0.31148 Eigenvalues --- 0.33023 0.33239 0.33675 0.34543 0.34665 Eigenvalues --- 0.34706 0.34892 0.34992 0.35148 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35619 0.35731 Eigenvalues --- 0.35913 0.35999 0.36099 0.36221 0.37393 Eigenvalues --- 0.38864 0.40647 0.40999 0.42774 0.42930 Eigenvalues --- 0.43400 0.45194 0.45892 0.46109 0.46666 Eigenvalues --- 0.47238 0.47381 0.47449 0.47884 0.48218 Eigenvalues --- 0.48602 0.48691 0.50063 0.51666 0.52544 Eigenvalues --- 0.52836 0.53502 0.54356 0.55888 0.59992 Eigenvalues --- 0.64568 0.66608 1.30848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.42199155D-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= 2.30076809D-03 Quartic linear search produced a step of -0.27759. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 -0.00000 -0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 -0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 0.00000 -0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 -0.00000 0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92451 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 -0.00000 0.00000 0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90138 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15731 -0.00000 -0.00000 0.00000 0.00000 2.15731 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 -0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 -0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 -0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00001 -0.00001 3.11342 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00000 -0.00001 -0.00000 1.27258 D6 -0.83470 -0.00000 0.00000 -0.00001 -0.00000 -0.83470 D7 -2.93361 -0.00000 0.00000 -0.00001 -0.00001 -2.93361 D8 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 -0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 -0.00000 -0.00000 -3.11632 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03444 D14 -1.55817 -0.00000 -0.00000 -0.00002 -0.00002 -1.55819 D15 2.58269 -0.00000 -0.00000 -0.00002 -0.00002 2.58267 D16 0.54316 -0.00000 -0.00000 -0.00002 -0.00002 0.54313 D17 1.55404 -0.00000 -0.00000 -0.00002 -0.00002 1.55402 D18 -0.58828 -0.00000 -0.00000 -0.00002 -0.00002 -0.58830 D19 -2.62782 -0.00000 -0.00000 -0.00002 -0.00002 -2.62784 D20 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13438 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D23 -3.13507 0.00000 -0.00000 0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 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D118 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000091 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.387669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978217 7.926383 6.673964 2 9 0 -1.988321 10.819625 2.821637 3 9 0 2.368681 9.374718 -0.053928 4 8 0 1.084351 8.418106 4.470991 5 7 0 1.125711 11.198072 5.088923 6 7 0 2.144353 10.918926 5.933757 7 7 0 2.700536 12.625081 4.565944 8 7 0 -0.492535 7.381495 6.490042 9 7 0 3.769661 4.254639 11.989603 10 6 0 3.060452 11.797923 5.581551 11 6 0 1.478446 12.214578 4.284376 12 6 0 -0.101717 10.427983 5.116296 13 6 0 -0.055010 9.191334 4.180185 14 6 0 -1.351370 8.339606 4.374189 15 6 0 -1.369599 7.118415 3.444104 16 6 0 -1.478643 7.879721 5.803594 17 6 0 -2.193971 7.228393 8.034286 18 6 0 -0.874669 7.012489 7.765512 19 6 0 2.985530 4.722322 11.278237 20 6 0 0.120909 6.429465 8.682173 21 6 0 -0.114476 6.371072 10.060127 22 6 0 0.818275 5.809777 10.914036 23 6 0 2.013897 5.301550 10.396984 24 6 0 2.264326 5.361424 9.023459 25 6 0 1.322304 5.921898 8.177766 26 6 0 0.070367 9.649149 2.730454 27 6 0 1.179530 9.294247 1.966889 28 6 0 1.284288 9.733446 0.659012 29 6 0 0.321842 10.524092 0.058196 30 6 0 -0.789953 10.885374 0.808470 31 6 0 -0.892053 10.445703 2.114863 32 1 0 4.019563 11.849425 6.077708 33 1 0 0.822172 12.620274 3.528123 34 1 0 0.911353 7.972168 5.323315 35 1 0 -2.207664 8.975408 4.141075 36 1 0 -2.744251 7.002516 8.934873 37 1 0 -1.027527 6.781830 10.475315 38 1 0 0.628965 5.770632 11.980290 39 1 0 3.191503 4.967134 8.624176 40 1 0 1.510950 5.962900 7.112290 41 1 0 1.954249 8.676501 2.399705 42 1 0 0.442367 10.846411 -0.968792 43 1 0 -1.578163 11.502488 0.394374 44 1 0 -0.929889 11.080886 4.842119 45 1 0 -0.239442 10.104759 6.147351 46 1 0 -0.487807 6.499161 3.616960 47 1 0 -2.260881 6.515016 3.627497 48 1 0 -1.377783 7.428494 2.397893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918451 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482566 3.870531 5.596295 2.848116 0.000000 6 N 5.978624 5.174375 6.187672 3.085028 1.352516 7 N 7.666143 5.318615 5.658463 4.507739 2.188592 8 N 2.551342 5.245504 7.415055 2.763639 4.375856 9 N 9.341926 12.661161 13.161481 9.004159 10.140075 10 C 7.255874 5.836463 6.173256 4.069580 2.084640 11 C 6.630278 4.012976 5.261009 3.821431 1.343503 12 C 4.118080 2.996352 5.826101 2.421318 1.449264 13 C 4.045266 2.869612 4.882174 1.407336 2.499381 14 C 2.847165 2.994431 5.875241 2.438907 3.849364 15 C 3.697629 3.803846 5.594808 2.960670 5.057233 16 C 1.734487 4.218397 7.165716 2.938474 4.278418 17 C 1.718345 6.333321 9.531197 4.985969 5.954310 18 C 2.539999 6.338486 8.788804 4.082571 5.355815 19 C 8.187284 11.551207 12.265531 7.975707 9.148873 20 C 3.984752 7.620252 9.489281 4.755730 6.054807 21 C 4.699586 8.700383 10.838914 6.071736 7.039237 22 C 6.072198 9.922827 11.636529 6.956077 7.941044 23 C 6.758094 10.190819 11.222216 6.759761 7.983317 24 C 6.291534 9.291908 9.925541 5.608975 7.130461 25 C 4.977336 7.977223 8.987639 4.475249 6.116994 26 C 5.273809 2.369921 3.620821 2.360742 3.012523 27 C 6.427633 3.618378 2.346115 2.654658 3.657123 28 C 7.590393 4.070221 1.346432 4.037484 4.668446 29 C 7.836253 3.613973 2.350146 4.948672 5.138936 30 C 6.924460 2.343768 3.605937 4.797342 4.699982 31 C 5.611101 1.356890 4.059933 3.683567 3.671847 32 H 8.044545 6.910655 6.815170 4.792803 3.126713 33 H 6.809690 3.411793 5.075078 4.314621 2.133282 34 H 4.117658 4.772265 5.745058 0.977366 3.241503 35 H 2.847759 2.278193 6.220967 3.355114 4.117043 36 H 2.453566 7.246614 10.609805 6.048829 6.882633 37 H 4.423287 8.706648 11.363198 6.571860 7.290600 38 H 6.768761 10.780698 12.682210 7.975341 8.786057 39 H 7.115191 9.734048 9.767974 5.796399 7.455877 40 H 4.919351 7.364943 7.983163 3.631320 5.625784 41 H 6.569718 4.507202 2.584488 2.261352 3.778451 42 H 8.867845 4.502923 2.591051 5.991665 6.106271 43 H 7.360837 2.554630 4.506213 5.763783 5.426085 44 H 4.183562 2.295841 6.145149 3.359360 2.073677 45 H 3.538860 3.824916 6.766914 2.721656 2.044321 46 H 4.193373 4.642250 5.468434 2.623623 5.181687 47 H 3.433291 4.387865 6.569904 3.940027 5.961190 48 H 4.592828 3.471612 4.882132 3.367369 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447028 6.433743 0.000000 9 N 9.150280 11.239130 7.628153 0.000000 10 C 1.317543 1.358377 5.740550 9.923066 0.000000 11 C 2.200591 1.319582 5.666429 11.312860 2.087823 12 C 2.440102 3.603158 3.364670 10.016990 3.477428 13 C 3.301029 4.419554 2.966882 9.999304 4.297003 14 C 4.615758 5.900848 2.476370 10.045220 5.734269 15 C 5.743703 6.938869 3.180596 10.374910 6.789096 16 C 4.730730 6.443272 1.300711 8.885529 6.000415 17 C 6.070693 8.069067 2.302828 7.749365 7.382782 18 C 5.265935 7.383801 1.381671 6.857003 6.569264 19 C 8.226114 10.372546 6.488062 1.157424 9.084161 20 C 5.639448 7.872958 2.467410 5.383527 6.861130 21 C 6.543104 8.787660 3.729530 4.825835 7.719360 22 C 7.257070 9.502082 4.874449 3.505136 8.325902 23 C 7.175815 9.386512 5.086508 2.591364 8.153927 24 C 6.359755 8.533488 4.254312 3.505570 7.342279 25 C 5.539101 7.738052 2.876192 4.826946 6.655010 26 C 4.021804 4.375270 4.426468 11.336550 4.656886 27 C 4.393918 4.490323 5.187806 11.513523 4.782472 28 C 5.474304 5.062749 6.533734 12.828745 5.625674 29 C 6.164386 5.512905 7.204704 13.912295 6.295242 30 C 5.905916 5.415598 6.681757 13.775865 6.200053 31 C 4.901801 4.864584 5.356415 12.552742 5.428509 32 H 2.098323 2.151024 6.363289 9.627758 1.081073 33 H 3.229524 2.146008 6.160051 12.258393 3.146860 34 H 3.252124 5.042260 1.918606 8.150420 4.395646 35 H 5.092251 6.131154 3.316605 10.936794 6.147731 36 H 6.945748 8.963620 3.345303 7.701509 8.242286 37 H 6.913909 9.108386 4.065491 5.629633 8.113056 38 H 8.084670 10.307638 5.830563 3.487448 9.120538 39 H 6.615036 8.680694 4.894467 3.488268 7.478931 40 H 5.133453 7.230743 2.532500 5.639868 6.228291 41 H 4.189765 4.565174 4.939094 10.715163 4.592504 42 H 7.109656 6.236690 8.277312 14.914502 7.118057 43 H 6.699435 6.080253 7.437629 14.682638 6.964971 44 H 3.266323 3.954845 4.073379 10.943945 4.121131 45 H 2.528037 4.182863 2.756385 9.188511 3.751831 46 H 5.641821 6.970868 3.005517 9.657384 6.672828 47 H 6.642240 7.926490 3.474477 10.554693 7.748807 48 H 6.090230 6.952529 4.187070 11.338891 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544341 1.563211 0.000000 15 C 5.898161 3.918800 2.562607 1.535154 0.000000 16 C 5.462909 2.976901 2.526364 1.506948 2.481667 17 C 7.239510 4.809321 4.825183 3.916770 4.664918 18 C 6.687090 4.391058 4.274784 3.672813 4.350947 19 C 10.359502 8.947356 8.921844 8.919603 9.278041 20 C 7.392635 5.362199 5.284578 4.937101 5.489411 21 C 8.369185 6.395322 6.521590 6.142876 6.775368 22 C 9.241736 7.469136 7.585665 7.340095 7.892985 23 C 9.243410 7.657793 7.619671 7.538492 7.943021 24 C 8.369123 6.821590 6.595820 6.599889 6.886336 25 C 7.401397 5.630740 5.344798 5.240329 5.575442 26 C 3.313425 2.515639 1.525462 2.537342 2.997902 27 C 3.740111 3.584093 2.536407 3.621034 3.662577 28 C 4.397383 4.719192 3.806082 4.763614 4.651693 29 C 4.696389 5.076713 4.348453 5.118536 5.091560 30 C 4.358250 4.386370 3.844264 4.417066 4.633847 31 C 3.668101 3.103795 2.557271 3.122687 3.614662 32 H 3.131557 4.464275 5.221894 6.638352 7.639463 33 H 1.080373 2.860421 3.598925 4.874857 5.922953 34 H 4.404433 2.664619 1.930537 2.481082 3.076211 35 H 4.909191 2.737890 2.163810 1.091708 2.153264 36 H 8.162345 5.770471 5.884727 4.952552 5.661417 37 H 8.609435 6.547567 6.810299 6.305179 7.047569 38 H 10.073387 8.327017 8.544628 8.268865 8.870019 39 H 8.619389 7.278144 6.937779 7.076274 7.229441 40 H 6.861605 5.149917 4.633817 4.619394 4.805035 41 H 4.036875 3.830738 2.733548 3.865126 3.816592 42 H 5.526402 6.123676 5.431264 6.168388 6.054323 43 H 4.998204 5.062707 4.689753 5.088632 5.344572 44 H 2.719635 1.089644 2.184943 2.812689 4.224804 45 H 3.297446 1.089273 2.176718 2.737928 4.183664 46 H 6.080920 4.222880 2.784301 2.169418 1.091289 47 H 6.848289 4.710607 3.511981 2.171149 1.091836 48 H 5.884171 4.244408 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737553 6.605365 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320129 5.196270 4.265650 1.433940 2.792163 24 C 5.542487 4.933604 3.763208 2.452063 2.418972 25 C 4.161138 3.753893 2.487174 3.717287 1.398358 26 C 3.869690 6.254433 5.761673 10.287682 6.766970 27 C 4.877199 7.243036 6.561263 10.529261 7.377174 28 C 6.126729 8.530430 7.909933 11.864802 8.754476 29 C 6.576020 8.989380 8.553695 12.909109 9.548786 30 C 5.870222 8.219318 7.962841 12.722166 9.092854 31 C 4.531566 6.861898 6.611890 11.478683 7.764394 32 H 6.787042 7.986872 7.085064 8.883148 7.166498 33 H 5.739717 7.646895 7.230628 11.274841 8.085921 34 H 2.439528 4.188748 3.174143 7.093998 3.779770 35 H 2.120371 4.267241 4.332028 9.797810 5.703126 36 H 3.489436 1.079299 2.205186 6.597046 2.932811 37 H 4.820150 2.742013 2.723895 4.581581 2.158338 38 H 6.858705 5.066062 4.644080 2.673056 3.401435 39 H 6.184587 5.870656 4.631904 2.673274 3.401518 40 H 3.784779 4.022187 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289960 9.773812 6.919516 42 H 7.639158 10.054638 9.629206 13.927020 10.618563 43 H 6.511068 8.775839 8.659599 13.610893 9.864583 44 H 3.387184 5.160381 5.010102 9.858268 6.122573 45 H 2.569937 3.956537 3.547406 8.105373 4.479169 46 H 2.769309 4.791195 4.198053 8.597465 5.102135 47 H 2.685092 4.464658 4.392292 9.448407 5.588380 48 H 3.436944 5.698696 5.407173 10.257796 6.537302 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070346 9.025221 7.924642 6.718107 27 C 8.701718 9.608511 9.365057 8.151015 7.068813 28 C 10.081818 10.989898 10.723904 9.488889 8.429769 29 C 10.838661 11.845694 11.705918 10.526268 9.386614 30 C 10.316411 11.422371 11.444661 10.359955 9.132593 31 C 8.962949 10.091704 10.173514 9.140094 7.882067 32 H 7.934877 8.373509 8.096511 7.338423 6.842589 33 H 9.088284 10.046622 10.107679 9.217886 8.169306 34 H 5.104236 5.995062 5.838657 4.726265 3.538415 35 H 6.796998 8.065391 8.393760 7.543026 6.170857 36 H 2.929272 4.246328 5.260325 5.271325 4.275257 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055516 8.680456 7.413501 6.432198 42 H 11.915359 12.911646 12.743471 11.543383 10.425193 43 H 11.040860 12.198900 12.304744 11.266698 10.006842 44 H 7.076358 8.228538 8.539503 7.771669 6.543246 45 H 5.409792 6.502840 6.797627 6.086056 4.904892 46 H 6.455245 7.445027 7.325403 6.172432 4.940718 47 H 6.782809 7.941802 8.097665 7.136152 5.822023 48 H 7.837341 8.942462 8.944990 7.838103 6.554940 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625075 5.611912 6.428169 7.187778 7.199007 33 H 3.166870 3.691560 4.096232 4.084690 3.606291 34 H 3.200383 3.617376 4.999690 5.880588 5.636048 35 H 2.762826 4.037552 4.989299 5.046456 4.094402 36 H 7.309006 8.318708 9.600885 10.029847 9.215981 37 H 8.331253 9.142027 10.507918 11.150861 10.504447 38 H 10.045616 10.629543 12.012688 12.838458 12.368648 39 H 8.148541 8.190935 9.476235 10.606166 10.581248 40 H 5.904592 6.138637 7.477512 8.484026 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988569 4.921032 4.976220 4.040808 45 H 3.461033 4.488505 5.708019 6.129330 5.423658 46 H 3.319620 3.649007 4.727618 5.433268 5.217065 47 H 4.007767 4.724211 5.633686 5.956766 5.404681 48 H 2.671899 3.194785 3.927230 4.236229 3.849913 31 32 33 34 35 31 C 0.000000 32 H 6.465179 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434503 5.026250 4.983528 0.000000 35 H 2.828097 7.126631 4.779190 3.483167 0.000000 36 H 7.861216 8.798016 8.573887 5.229438 5.211596 37 H 9.129046 8.395986 9.261334 5.631986 6.806402 38 H 11.022542 9.126245 10.880903 7.017251 8.931424 39 H 9.437230 7.384856 9.494948 5.012484 8.081798 40 H 7.130514 6.481873 7.592187 2.756285 5.633064 41 H 3.363428 5.278320 4.255381 3.182956 4.521420 42 H 3.383810 7.965898 4.849029 6.933385 6.052607 43 H 2.132515 7.984684 4.102613 6.554029 4.562912 44 H 2.800502 5.158915 2.676942 3.644975 2.560704 45 H 4.099158 4.603024 3.783543 2.559552 3.028939 46 H 4.242040 7.415995 6.260348 2.653120 3.060131 47 H 4.428550 8.596710 6.840268 3.881000 2.513986 48 H 3.069136 7.887776 5.750809 3.754174 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.708575 2.455898 0.000000 39 H 6.282713 4.951772 4.298338 0.000000 40 H 4.744401 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814547 10.098913 7.350799 5.456061 42 H 11.091107 12.233111 13.909604 11.582258 9.502339 43 H 9.723664 11.145097 13.113315 11.540806 9.239050 44 H 6.056042 7.086911 9.032292 8.286603 6.107794 45 H 4.865004 5.513094 7.318604 6.655918 4.598910 46 H 5.798716 6.885364 8.468957 6.399738 4.062012 47 H 5.351593 6.963115 8.869863 7.555874 5.164816 48 H 6.691847 8.110833 9.929646 8.105756 5.719990 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479364 5.975346 4.514470 0.000000 45 H 4.571329 7.187100 6.069807 1.770076 0.000000 46 H 3.490868 6.386934 6.050389 4.763260 4.411904 47 H 4.893548 6.869819 5.982814 4.908565 4.829299 48 H 3.558085 5.131245 4.544410 4.417558 4.745171 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298753 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450401857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000003 0.000003 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2603 447. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000054 0.000000925 0.000000439 2 9 0.000000424 0.000001180 0.000000569 3 9 -0.000000340 0.000000373 -0.000000137 4 8 -0.000000125 0.000000182 -0.000000282 5 7 0.000000802 -0.000000355 0.000000496 6 7 0.000000706 -0.000000521 0.000000036 7 7 0.000001262 -0.000000318 0.000000456 8 7 -0.000000241 -0.000000408 -0.000000161 9 7 -0.000000377 -0.000002163 -0.000001026 10 6 0.000000897 -0.000000972 0.000000293 11 6 0.000000748 -0.000000244 0.000000585 12 6 0.000000698 0.000000364 0.000000414 13 6 0.000000031 0.000000272 0.000000258 14 6 -0.000000284 0.000000676 0.000000076 15 6 -0.000000543 0.000000842 0.000000007 16 6 0.000000014 0.000000642 0.000000254 17 6 0.000000006 0.000000184 0.000000023 18 6 -0.000000131 0.000000152 -0.000000120 19 6 -0.000000574 -0.000001729 -0.000001271 20 6 -0.000000379 -0.000000515 -0.000000353 21 6 -0.000000118 -0.000000716 -0.000000353 22 6 -0.000000124 -0.000001119 -0.000000496 23 6 -0.000000351 -0.000001341 -0.000000720 24 6 -0.000000473 -0.000001218 -0.000000831 25 6 -0.000000361 -0.000000768 -0.000000533 26 6 0.000000163 0.000000698 0.000000232 27 6 -0.000000221 0.000000374 0.000000036 28 6 -0.000000247 0.000000498 0.000000199 29 6 -0.000000067 0.000001055 0.000000368 30 6 0.000000098 0.000001183 0.000000484 31 6 0.000000059 0.000000905 0.000000582 32 1 0.000001057 -0.000001203 0.000000130 33 1 0.000000916 0.000000236 0.000000650 34 1 -0.000000314 -0.000000340 -0.000000106 35 1 -0.000000079 0.000000792 0.000000309 36 1 -0.000000065 0.000000275 0.000000124 37 1 0.000000081 -0.000000474 -0.000000123 38 1 -0.000000060 -0.000001208 -0.000000526 39 1 -0.000000662 -0.000001366 -0.000000983 40 1 -0.000000512 -0.000000619 -0.000000617 41 1 -0.000000344 0.000000037 -0.000000181 42 1 -0.000000077 0.000001113 0.000000366 43 1 0.000000267 0.000001470 0.000000749 44 1 0.000000642 0.000000398 0.000000633 45 1 0.000000495 0.000000089 0.000000320 46 1 -0.000000760 0.000000567 -0.000000260 47 1 -0.000000773 0.000001080 -0.000000015 48 1 -0.000000708 0.000001034 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000077 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= 2.73D-11 DEPred=-1.39D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00243 0.00269 0.00297 0.00455 0.00625 Eigenvalues --- 0.00866 0.01039 0.01288 0.01602 0.01659 Eigenvalues --- 0.01850 0.01966 0.02109 0.02126 0.02139 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02243 0.02265 0.02270 0.02286 Eigenvalues --- 0.02298 0.02307 0.02328 0.02360 0.02484 Eigenvalues --- 0.02524 0.02841 0.03063 0.03370 0.04387 Eigenvalues --- 0.04764 0.04836 0.05212 0.05442 0.05552 Eigenvalues --- 0.05613 0.05994 0.06657 0.07096 0.07387 Eigenvalues --- 0.07624 0.08370 0.08558 0.09607 0.12734 Eigenvalues --- 0.15368 0.15511 0.15853 0.15969 0.15981 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16024 0.16116 0.16241 0.17246 0.18144 Eigenvalues --- 0.18899 0.19375 0.21440 0.22022 0.22109 Eigenvalues --- 0.22803 0.23001 0.23217 0.23406 0.23726 Eigenvalues --- 0.24143 0.24537 0.24852 0.24985 0.25003 Eigenvalues --- 0.25179 0.25331 0.25797 0.26674 0.27263 Eigenvalues --- 0.28521 0.29405 0.29547 0.30506 0.31232 Eigenvalues --- 0.33025 0.33317 0.33675 0.34549 0.34666 Eigenvalues --- 0.34702 0.34923 0.34997 0.35186 0.35489 Eigenvalues --- 0.35536 0.35572 0.35604 0.35624 0.35730 Eigenvalues --- 0.35919 0.36005 0.36104 0.36219 0.37387 Eigenvalues --- 0.39118 0.40691 0.41086 0.42780 0.42850 Eigenvalues --- 0.43401 0.45295 0.46016 0.46111 0.46668 Eigenvalues --- 0.47210 0.47380 0.47463 0.47905 0.48209 Eigenvalues --- 0.48621 0.48738 0.50197 0.51677 0.52635 Eigenvalues --- 0.53029 0.53499 0.54443 0.55877 0.59982 Eigenvalues --- 0.64749 0.66622 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.02143355D-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= 2.43120833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 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D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.036056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926456 6.673987 2 9 0 -1.988320 10.819617 2.821634 3 9 0 2.368693 9.374723 -0.053923 4 8 0 1.084360 8.418110 4.470995 5 7 0 1.125697 11.198087 5.088914 6 7 0 2.144360 10.918942 5.933723 7 7 0 2.700489 12.625131 4.565930 8 7 0 -0.492537 7.381475 6.490038 9 7 0 3.769642 4.254588 11.989591 10 6 0 3.060438 11.797958 5.581514 11 6 0 1.478400 12.214613 4.284380 12 6 0 -0.101720 10.427980 5.116298 13 6 0 -0.055005 9.191333 4.180186 14 6 0 -1.351359 8.339594 4.374187 15 6 0 -1.369565 7.118392 3.444118 16 6 0 -1.478637 7.879728 5.803598 17 6 0 -2.193958 7.228455 8.034308 18 6 0 -0.874666 7.012502 7.765519 19 6 0 2.985513 4.722279 11.278227 20 6 0 0.120904 6.429460 8.682176 21 6 0 -0.114474 6.371073 10.060131 22 6 0 0.818273 5.809764 10.914036 23 6 0 2.013884 5.301519 10.396978 24 6 0 2.264306 5.361386 9.023452 25 6 0 1.322289 5.921872 8.177763 26 6 0 0.070373 9.649148 2.730455 27 6 0 1.179539 9.294248 1.966892 28 6 0 1.284297 9.733448 0.659015 29 6 0 0.321850 10.524092 0.058198 30 6 0 -0.789948 10.885369 0.808469 31 6 0 -0.892049 10.445698 2.114862 32 1 0 4.019558 11.849466 6.077653 33 1 0 0.822104 12.620313 3.528146 34 1 0 0.911356 7.972157 5.323310 35 1 0 -2.207658 8.975384 4.141058 36 1 0 -2.744234 7.002611 8.934906 37 1 0 -1.027516 6.781846 10.475324 38 1 0 0.628967 5.770625 11.980291 39 1 0 3.191476 4.967082 8.624165 40 1 0 1.510930 5.962871 7.112286 41 1 0 1.954259 8.676505 2.399709 42 1 0 0.442375 10.846411 -0.968791 43 1 0 -1.578159 11.502480 0.394372 44 1 0 -0.929903 11.080872 4.842127 45 1 0 -0.239434 10.104755 6.147353 46 1 0 -0.487767 6.499151 3.616988 47 1 0 -2.260841 6.514984 3.627511 48 1 0 -1.377744 7.428458 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482515 3.870517 5.596291 2.848123 0.000000 6 N 5.978591 5.174360 6.187637 3.085018 1.352516 7 N 7.666089 5.318588 5.658470 4.507761 2.188592 8 N 2.551342 5.245510 7.415060 2.763648 4.375884 9 N 9.341927 12.661168 13.161485 9.004162 10.140117 10 C 7.255835 5.836441 6.173228 4.069584 2.084640 11 C 6.630217 4.012952 5.261033 3.821457 1.343503 12 C 4.118026 2.996351 5.826103 2.421318 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994437 5.875240 2.438906 3.849366 15 C 3.697664 3.803868 5.594810 2.960657 5.057233 16 C 1.734487 4.218392 7.165718 2.938475 4.278414 17 C 1.718345 6.333301 9.531198 4.985965 5.954278 18 C 2.539999 6.338481 8.788808 4.082573 5.355818 19 C 8.187284 11.551213 12.265535 7.975711 9.148913 20 C 3.984752 7.620253 9.489286 4.755735 6.054828 21 C 4.699585 8.700384 10.838917 6.071738 7.039253 22 C 6.072198 9.922830 11.636532 6.956080 7.941069 23 C 6.758094 10.190823 11.222220 6.759766 7.983354 24 C 6.291535 9.291914 9.925548 5.608984 7.130505 25 C 4.977337 7.977227 8.987647 4.475259 6.117032 26 C 5.273793 2.369921 3.620821 2.360742 3.012516 27 C 6.427626 3.618378 2.346115 2.654659 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668439 29 C 7.836242 3.613972 2.350146 4.948673 5.138925 30 C 6.924442 2.343768 3.605938 4.797342 4.699968 31 C 5.611080 1.356890 4.059933 3.683567 3.671835 32 H 8.044514 6.910633 6.815126 4.792801 3.126712 33 H 6.809618 3.411766 5.075137 4.314656 2.133282 34 H 4.117650 4.772266 5.745056 0.977366 3.241528 35 H 2.847756 2.278198 6.220959 3.355115 4.117050 36 H 2.453565 7.246588 10.609806 6.048823 6.882590 37 H 4.423285 8.706648 11.363200 6.571860 7.290605 38 H 6.768759 10.780701 12.682211 7.975342 8.786077 39 H 7.115192 9.734055 9.767983 5.796409 7.455928 40 H 4.919353 7.364946 7.983173 3.631333 5.625827 41 H 6.569715 4.507202 2.584488 2.261353 3.778454 42 H 8.867836 4.502923 2.591051 5.991666 6.106258 43 H 7.360817 2.554630 4.506214 5.763784 5.426069 44 H 4.183487 2.295843 6.145159 3.359359 2.073676 45 H 3.538807 3.824923 6.766912 2.721650 2.044322 46 H 4.193410 4.642270 5.468443 2.623607 5.181682 47 H 3.433347 4.387889 6.569905 3.940015 5.961190 48 H 4.592859 3.471643 4.882130 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447065 6.433781 0.000000 9 N 9.150338 11.239209 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923148 0.000000 11 C 2.200591 1.319582 5.666459 11.312917 2.087823 12 C 2.440103 3.603158 3.364684 10.017004 3.477429 13 C 3.301020 4.419560 2.966891 9.999309 4.296999 14 C 4.615760 5.900853 2.476367 10.045213 5.734272 15 C 5.743691 6.938875 3.180569 10.374870 6.789090 16 C 4.730735 6.443272 1.300711 8.885526 6.000420 17 C 6.070679 8.069037 2.302828 7.749366 7.382766 18 C 5.265954 7.383814 1.381671 6.857002 6.569286 19 C 8.226172 10.372620 6.488059 1.157424 9.084239 20 C 5.639487 7.872996 2.467409 5.383526 6.861176 21 C 6.543141 8.787690 3.729532 4.825835 7.719402 22 C 7.257115 9.502126 4.874449 3.505135 8.325957 23 C 7.175870 9.386578 5.086506 2.591364 8.153999 24 C 6.359814 8.533566 4.254307 3.505570 7.342358 25 C 5.539153 7.738116 2.876187 4.826946 6.655078 26 C 4.021781 4.375266 4.426475 11.336555 4.656867 27 C 4.393889 4.490331 5.187812 11.513528 4.782452 28 C 5.474271 5.062747 6.533739 12.828749 5.625644 29 C 6.164353 5.512889 7.204710 13.912300 6.295207 30 C 5.905888 5.415573 6.681763 13.775870 6.200020 31 C 4.901779 4.864565 5.356420 12.552748 5.428484 32 H 2.098323 2.151024 6.363333 9.627858 1.081073 33 H 3.229524 2.146008 6.160074 12.258442 3.146860 34 H 3.252144 5.042299 1.918613 8.150425 4.395677 35 H 5.092262 6.131157 3.316609 10.936796 6.147738 36 H 6.945725 8.963576 3.345303 7.701513 8.242258 37 H 6.913935 9.108399 4.065496 5.629632 8.113084 38 H 8.084712 10.307676 5.830565 3.487447 9.120589 39 H 6.615102 8.680786 4.894461 3.488268 7.479022 40 H 5.133506 7.230815 2.532491 5.639868 6.228361 41 H 4.189740 4.565197 4.939100 10.715167 4.592493 42 H 7.109621 6.236670 8.277317 14.914506 7.118019 43 H 6.699409 6.080220 7.437635 14.682644 6.964936 44 H 3.266327 3.954841 4.073382 10.943954 4.121132 45 H 2.528045 4.182863 2.756401 9.188519 3.751835 46 H 5.641800 6.970875 3.005485 9.657333 6.672817 47 H 6.642233 7.926495 3.474445 10.554643 7.748804 48 H 6.090215 6.952535 4.187048 11.338850 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976889 2.526361 1.506948 2.481668 17 C 7.239471 4.809283 4.825170 3.916770 4.664931 18 C 6.687093 4.391049 4.274782 3.672811 4.350936 19 C 10.359555 8.947369 8.921849 8.919596 9.278003 20 C 7.392659 5.362202 5.284581 4.937098 5.489387 21 C 8.369201 6.395323 6.521592 6.142875 6.775350 22 C 9.241764 7.469142 7.585668 7.340093 7.892960 23 C 9.243456 7.657805 7.619676 7.538486 7.942986 24 C 8.369180 6.821606 6.595826 6.599880 6.886295 25 C 7.401446 5.630753 5.344804 5.240321 5.575404 26 C 3.313432 2.515640 1.525462 2.537343 2.997910 27 C 3.740134 3.584094 2.536407 3.621033 3.662578 28 C 4.397399 4.719193 3.806082 4.763614 4.651699 29 C 4.696391 5.076714 4.348454 5.118537 5.091575 30 C 4.358239 4.386371 3.844265 4.417069 4.633867 31 C 3.668091 3.103796 2.557271 3.122690 3.614680 32 H 3.131557 4.464276 5.221888 6.638354 7.639452 33 H 1.080373 2.860419 3.598942 4.874862 5.922974 34 H 4.404469 2.664628 1.930537 2.481073 3.076179 35 H 4.909193 2.737902 2.163812 1.091708 2.153264 36 H 8.162292 5.770425 5.884711 4.952553 5.661437 37 H 8.609435 6.547562 6.810299 6.305182 7.047561 38 H 10.073409 8.327020 8.544630 8.268864 8.869998 39 H 8.619460 7.278165 6.937787 7.076263 7.229393 40 H 6.861661 5.149933 4.633825 4.619383 4.804991 41 H 4.036910 3.830740 2.733548 3.865124 3.816584 42 H 5.526402 6.123677 5.431264 6.168389 6.054339 43 H 4.998184 5.062707 4.689753 5.088636 5.344595 44 H 2.719627 1.089644 2.184942 2.812685 4.224806 45 H 3.297442 1.089273 2.176718 2.737935 4.183664 46 H 6.080932 4.222874 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287686 6.766973 27 C 4.877200 7.243033 6.561265 10.529265 7.377178 28 C 6.126729 8.530427 7.909935 11.864806 8.754480 29 C 6.576020 8.989374 8.553696 12.909113 9.548790 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861884 6.611888 11.478688 7.764396 32 H 6.787051 7.986865 7.085093 8.883244 7.166555 33 H 5.739707 7.646846 7.230623 11.274886 8.085936 34 H 2.439525 4.188744 3.174145 7.094003 3.779776 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899600 7.145156 6.289963 9.773816 6.919522 42 H 7.639158 10.054633 9.629207 13.927024 10.618566 43 H 6.511065 8.775826 8.659597 13.610898 9.864585 44 H 3.387161 5.160327 5.010081 9.858275 6.122565 45 H 2.569929 3.956496 3.547395 8.105381 4.479170 46 H 2.769311 4.791210 4.198039 8.597415 5.102104 47 H 2.685093 4.464681 4.392279 9.448359 5.588350 48 H 3.436944 5.698708 5.407163 10.257758 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031444 9.070349 9.025225 7.924648 6.718113 27 C 8.701721 9.608514 9.365062 8.151022 7.068820 28 C 10.081821 10.989901 10.723909 9.488896 8.429776 29 C 10.838663 11.845697 11.705923 10.526274 9.386620 30 C 10.316413 11.422374 11.444665 10.359961 9.132597 31 C 8.962951 10.091707 10.173518 9.140099 7.882072 32 H 7.934932 8.373579 8.096599 7.338516 6.842667 33 H 9.088290 10.046639 10.107717 9.217937 8.169347 34 H 5.104241 5.995067 5.838663 4.726272 3.538423 35 H 6.797006 8.065398 8.393762 7.543025 6.170855 36 H 2.929267 4.246327 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055519 8.680461 7.413508 6.432207 42 H 11.915362 12.911649 12.743476 11.543389 10.425199 43 H 11.040861 12.198903 12.304748 11.266703 10.006846 44 H 7.076348 8.228534 8.539507 7.771678 6.543250 45 H 5.409790 6.502842 6.797634 6.086067 4.904901 46 H 6.455219 7.444992 7.325357 6.172379 4.940670 47 H 6.782787 7.941771 8.097620 7.136100 5.821975 48 H 7.837325 8.942438 8.944955 7.838062 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625051 5.611881 6.428127 7.187733 7.198967 33 H 3.166897 3.691610 4.096282 4.084721 3.606298 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308994 8.318703 9.600880 10.029838 9.215965 37 H 8.331253 9.142028 10.507919 11.150862 10.504448 38 H 10.045618 10.629544 12.012689 12.838461 12.368651 39 H 8.148549 8.190943 9.476244 10.606173 10.581255 40 H 5.904599 6.138646 7.477521 8.484033 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423661 46 H 3.319630 3.649013 4.727631 5.433288 5.217087 47 H 4.007774 4.724212 5.633692 5.956781 5.404701 48 H 2.671909 3.194783 3.927235 4.236247 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026279 4.983566 0.000000 35 H 2.828095 7.126638 4.779187 3.483164 0.000000 36 H 7.861198 8.797999 8.573820 5.229434 5.211596 37 H 9.129047 8.396026 9.261322 5.631990 6.806415 38 H 11.022544 9.126310 10.880913 7.017256 8.931433 39 H 9.437237 7.384962 9.495014 5.012492 8.081794 40 H 7.130518 6.481950 7.592238 2.756294 5.633057 41 H 3.363428 5.278297 4.255440 3.182954 4.521413 42 H 3.383810 7.965847 4.849058 6.933384 6.052600 43 H 2.132516 7.984643 4.102604 6.554029 4.562909 44 H 2.800509 5.158917 2.676929 3.644980 2.560711 45 H 4.099162 4.603030 3.783535 2.559558 3.028962 46 H 4.242058 7.415977 6.260374 2.653079 3.060131 47 H 4.428568 8.596703 6.840283 3.880969 2.513986 48 H 3.069161 7.887759 5.750839 3.754144 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282721 4.951773 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814549 10.098915 7.350808 5.456073 42 H 11.091099 12.233112 13.909606 11.582265 9.502346 43 H 9.723645 11.145097 13.113317 11.540812 9.239054 44 H 6.055977 7.086894 9.032286 8.286616 6.107800 45 H 4.864953 5.513088 7.318604 6.655932 4.598921 46 H 5.798738 6.885348 8.468925 6.399679 4.061957 47 H 5.351625 6.963106 8.869836 7.555813 5.164760 48 H 6.691865 8.110827 9.929626 8.105708 5.719947 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514478 0.000000 45 H 4.571326 7.187101 6.069812 1.770075 0.000000 46 H 3.490863 6.386955 6.050414 4.763257 4.411893 47 H 4.893540 6.869835 5.982839 4.908566 4.829301 48 H 3.558071 5.131263 4.544442 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451438850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000051 0.000013 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2784 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3379. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2837 1744. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000078 0.000000585 0.000000200 2 9 0.000000244 0.000001199 0.000000770 3 9 -0.000000405 0.000000365 -0.000000100 4 8 -0.000000166 -0.000000065 -0.000000101 5 7 0.000000637 -0.000000346 0.000000620 6 7 0.000000445 -0.000000437 0.000000122 7 7 0.000001441 -0.000000676 0.000000530 8 7 -0.000000267 0.000000442 -0.000000196 9 7 -0.000000411 -0.000002196 -0.000001131 10 6 0.000001048 -0.000000592 0.000000134 11 6 0.000000755 -0.000000361 0.000000550 12 6 0.000000721 0.000000386 0.000000327 13 6 -0.000000082 0.000000268 0.000000054 14 6 -0.000000047 0.000000890 0.000000181 15 6 -0.000000701 0.000000822 -0.000000038 16 6 -0.000000035 0.000000277 0.000000143 17 6 -0.000000144 0.000000295 0.000000105 18 6 -0.000000205 -0.000000186 -0.000000093 19 6 -0.000000641 -0.000001633 -0.000001145 20 6 -0.000000121 -0.000000525 -0.000000385 21 6 -0.000000036 -0.000000753 -0.000000252 22 6 0.000000034 -0.000001174 -0.000000635 23 6 -0.000000270 -0.000001421 -0.000000676 24 6 -0.000000550 -0.000001167 -0.000000569 25 6 -0.000000470 -0.000000724 -0.000000575 26 6 -0.000000056 0.000000545 0.000000185 27 6 -0.000000301 0.000000383 0.000000158 28 6 -0.000000290 0.000000650 0.000000030 29 6 -0.000000014 0.000000909 0.000000365 30 6 0.000000112 0.000001136 0.000000663 31 6 0.000000438 0.000000842 0.000000333 32 1 0.000001016 -0.000001180 0.000000167 33 1 0.000000949 0.000000248 0.000000570 34 1 -0.000000097 -0.000000121 -0.000000149 35 1 -0.000000014 0.000000978 0.000000387 36 1 -0.000000045 0.000000240 0.000000085 37 1 0.000000048 -0.000000499 -0.000000164 38 1 -0.000000023 -0.000001254 -0.000000572 39 1 -0.000000676 -0.000001362 -0.000000960 40 1 -0.000000562 -0.000000633 -0.000000607 41 1 -0.000000304 0.000000063 -0.000000155 42 1 -0.000000082 0.000001101 0.000000409 43 1 0.000000269 0.000001462 0.000000756 44 1 0.000000667 0.000000508 0.000000618 45 1 0.000000555 0.000000009 0.000000336 46 1 -0.000000799 0.000000587 -0.000000258 47 1 -0.000000809 0.000001064 -0.000000047 48 1 -0.000000676 0.000001052 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 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 0.000000464 RMS 0.000000101 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= 1.50D-11 DEPred=-4.04D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00187 0.00264 0.00294 0.00453 0.00704 Eigenvalues --- 0.00873 0.01040 0.01309 0.01653 0.01673 Eigenvalues --- 0.01852 0.01966 0.02096 0.02126 0.02137 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02243 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02306 0.02330 0.02376 0.02492 Eigenvalues --- 0.02523 0.02890 0.03040 0.03357 0.04406 Eigenvalues --- 0.04758 0.04912 0.05228 0.05420 0.05552 Eigenvalues --- 0.05612 0.05995 0.06664 0.07113 0.07467 Eigenvalues --- 0.07726 0.08415 0.08561 0.09616 0.12702 Eigenvalues --- 0.15369 0.15561 0.15861 0.15963 0.15981 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16025 0.16124 0.16239 0.17295 0.18177 Eigenvalues --- 0.18743 0.19356 0.21741 0.22024 0.22119 Eigenvalues --- 0.22955 0.23092 0.23192 0.23457 0.23726 Eigenvalues --- 0.24136 0.24545 0.24873 0.24993 0.25006 Eigenvalues --- 0.25207 0.25497 0.25799 0.26704 0.27367 Eigenvalues --- 0.28612 0.29374 0.29560 0.30571 0.31216 Eigenvalues --- 0.33029 0.33531 0.33674 0.34552 0.34672 Eigenvalues --- 0.34708 0.34892 0.34991 0.35179 0.35496 Eigenvalues --- 0.35536 0.35570 0.35602 0.35618 0.35739 Eigenvalues --- 0.35909 0.36063 0.36140 0.36219 0.37412 Eigenvalues --- 0.39086 0.40710 0.41122 0.42796 0.42863 Eigenvalues --- 0.43412 0.45416 0.45822 0.46110 0.46681 Eigenvalues --- 0.47145 0.47315 0.47449 0.47954 0.48279 Eigenvalues --- 0.48637 0.48757 0.49875 0.51630 0.52743 Eigenvalues --- 0.53134 0.53562 0.54295 0.55875 0.60034 Eigenvalues --- 0.64997 0.66659 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.70117618D-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: 0.43935 0.56065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 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3.14155 D97 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13384 0.00000 0.00000 -0.00000 0.00000 -3.13384 D99 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000025 0.000004 NO Predicted change in Energy=-4.684236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978211 7.926413 6.673972 2 9 0 -1.988320 10.819628 2.821639 3 9 0 2.368679 9.374719 -0.053931 4 8 0 1.084353 8.418106 4.470989 5 7 0 1.125707 11.198072 5.088923 6 7 0 2.144355 10.918923 5.933750 7 7 0 2.700528 12.625086 4.565942 8 7 0 -0.492538 7.381483 6.490038 9 7 0 3.769659 4.254637 11.989601 10 6 0 3.060450 11.797922 5.581542 11 6 0 1.478436 12.214582 4.284380 12 6 0 -0.101719 10.427980 5.116297 13 6 0 -0.055010 9.191333 4.180184 14 6 0 -1.351367 8.339600 4.374186 15 6 0 -1.369584 7.118403 3.444109 16 6 0 -1.478642 7.879723 5.803594 17 6 0 -2.193968 7.228417 8.034293 18 6 0 -0.874670 7.012492 7.765513 19 6 0 2.985527 4.722318 11.278234 20 6 0 0.120905 6.429463 8.682173 21 6 0 -0.114480 6.371066 10.060126 22 6 0 0.818271 5.809770 10.914035 23 6 0 2.013893 5.301546 10.396982 24 6 0 2.264323 5.361423 9.023457 25 6 0 1.322302 5.921897 8.177765 26 6 0 0.070367 9.649150 2.730453 27 6 0 1.179529 9.294246 1.966887 28 6 0 1.284286 9.733449 0.659011 29 6 0 0.321842 10.524098 0.058197 30 6 0 -0.789952 10.885380 0.808472 31 6 0 -0.892052 10.445706 2.114864 32 1 0 4.019564 11.849422 6.077694 33 1 0 0.822157 12.620281 3.528132 34 1 0 0.911352 7.972160 5.323309 35 1 0 -2.207664 8.975396 4.141065 36 1 0 -2.744246 7.002554 8.934885 37 1 0 -1.027532 6.781823 10.475316 38 1 0 0.628960 5.770623 11.980288 39 1 0 3.191501 4.967136 8.624175 40 1 0 1.510948 5.962903 7.112290 41 1 0 1.954247 8.676498 2.399701 42 1 0 0.442367 10.846419 -0.968791 43 1 0 -1.578161 11.502495 0.394378 44 1 0 -0.929893 11.080881 4.842123 45 1 0 -0.239442 10.104754 6.147351 46 1 0 -0.487787 6.499159 3.616969 47 1 0 -2.260861 6.514997 3.627505 48 1 0 -1.377769 7.428476 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918440 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482543 3.870525 5.596297 2.848116 0.000000 6 N 5.978605 5.174369 6.187666 3.085022 1.352515 7 N 7.666119 5.318605 5.658465 4.507739 2.188592 8 N 2.551342 5.245508 7.415058 2.763644 4.375864 9 N 9.341927 12.661159 13.161483 9.004158 10.140075 10 C 7.255854 5.836455 6.173250 4.069576 2.084640 11 C 6.630252 4.012967 5.261016 3.821434 1.343503 12 C 4.118057 2.996350 5.826103 2.421318 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849364 15 C 3.697644 3.803863 5.594806 2.960662 5.057232 16 C 1.734487 4.218397 7.165716 2.938474 4.278414 17 C 1.718345 6.333313 9.531197 4.985968 5.954293 18 C 2.539999 6.338485 8.788807 4.082573 5.355811 19 C 8.187284 11.551206 12.265533 7.975706 9.148873 20 C 3.984752 7.620252 9.489285 4.755733 6.054808 21 C 4.699585 8.700384 10.838919 6.071740 7.039241 22 C 6.072198 9.922828 11.636533 6.956080 7.941048 23 C 6.758094 10.190818 11.222218 6.759762 7.983319 24 C 6.291535 9.291907 9.925543 5.608975 7.130461 25 C 4.977337 7.977222 8.987641 4.475250 6.116994 26 C 5.273802 2.369921 3.620821 2.360742 3.012521 27 C 6.427629 3.618378 2.346115 2.654658 3.657124 28 C 7.590389 4.070221 1.346432 4.037484 4.668446 29 C 7.836248 3.613972 2.350146 4.948672 5.138934 30 C 6.924453 2.343768 3.605938 4.797342 4.699978 31 C 5.611092 1.356890 4.059933 3.683567 3.671844 32 H 8.044526 6.910647 6.815159 4.792796 3.126712 33 H 6.809663 3.411784 5.075093 4.314627 2.133282 34 H 4.117655 4.772266 5.745057 0.977366 3.241511 35 H 2.847758 2.278199 6.220961 3.355115 4.117049 36 H 2.453565 7.246603 10.609806 6.048828 6.882611 37 H 4.423285 8.706650 11.363203 6.571865 7.290605 38 H 6.768759 10.780699 12.682214 7.975344 8.786061 39 H 7.115192 9.734045 9.767975 5.796397 7.455875 40 H 4.919354 7.364940 7.983164 3.631318 5.625781 41 H 6.569715 4.507202 2.584488 2.261353 3.778455 42 H 8.867841 4.502923 2.591051 5.991665 6.106268 43 H 7.360829 2.554630 4.506214 5.763783 5.426079 44 H 4.183532 2.295839 6.145153 3.359359 2.073677 45 H 3.538835 3.824917 6.766915 2.721654 2.044321 46 H 4.193391 4.642263 5.468432 2.623610 5.181679 47 H 3.433314 4.387886 6.569902 3.940018 5.961189 48 H 4.592840 3.471634 4.882130 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447037 6.433753 0.000000 9 N 9.150282 11.239135 7.628151 0.000000 10 C 1.317543 1.358377 5.740559 9.923071 0.000000 11 C 2.200591 1.319583 5.666437 11.312863 2.087823 12 C 2.440102 3.603158 3.364676 10.016987 3.477428 13 C 3.301025 4.419553 2.966886 9.999303 4.296999 14 C 4.615757 5.900848 2.476369 10.045216 5.734268 15 C 5.743695 6.938867 3.180582 10.374893 6.789089 16 C 4.730728 6.443268 1.300710 8.885527 6.000412 17 C 6.070680 8.069051 2.302828 7.749366 7.382769 18 C 5.265935 7.383799 1.381671 6.857002 6.569265 19 C 8.226117 10.372552 6.488060 1.157424 9.084167 20 C 5.639453 7.872963 2.467410 5.383526 6.861136 21 C 6.543113 8.787667 3.729531 4.825835 7.719370 22 C 7.257078 9.502089 4.874449 3.505135 8.325912 23 C 7.175820 9.386518 5.086507 2.591364 8.153934 24 C 6.359756 8.533493 4.254309 3.505570 7.342283 25 C 5.539101 7.738056 2.876188 4.826946 6.655013 26 C 4.021798 4.375266 4.426472 11.336549 4.656879 27 C 4.393913 4.490324 5.187810 11.513524 4.782467 28 C 5.474298 5.062747 6.533737 12.828746 5.625666 29 C 6.164378 5.512899 7.204708 13.912296 6.295231 30 C 5.905909 5.415589 6.681761 13.775864 6.200043 31 C 4.901795 4.864577 5.356418 12.552741 5.428501 32 H 2.098323 2.151024 6.363299 9.627765 1.081073 33 H 3.229524 2.146008 6.160058 12.258394 3.146860 34 H 3.252130 5.042268 1.918610 8.150420 4.395653 35 H 5.092257 6.131158 3.316608 10.936794 6.147736 36 H 6.945731 8.963598 3.345303 7.701512 8.242267 37 H 6.913919 9.108394 4.065495 5.629632 8.113068 38 H 8.084679 10.307646 5.830564 3.487447 9.120550 39 H 6.615034 8.680697 4.894462 3.488268 7.478932 40 H 5.133449 7.230744 2.532494 5.639868 6.228290 41 H 4.189763 4.565181 4.939097 10.715164 4.592503 42 H 7.109647 6.236682 8.277315 14.914502 7.118046 43 H 6.699427 6.080241 7.437633 14.682637 6.964960 44 H 3.266325 3.954845 4.073382 10.943940 4.121132 45 H 2.528039 4.182864 2.756391 9.188505 3.751832 46 H 5.641805 6.970859 3.005502 9.657364 6.672813 47 H 6.642233 7.926488 3.474458 10.554669 7.748800 48 H 6.090226 6.952531 4.187060 11.338875 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976895 2.526363 1.506948 2.481667 17 C 7.239492 4.809304 4.825178 3.916770 4.664922 18 C 6.687087 4.391053 4.274784 3.672812 4.350941 19 C 10.359505 8.947353 8.921843 8.919599 9.278024 20 C 7.392637 5.362198 5.284579 4.937100 5.489400 21 C 8.369188 6.395323 6.521593 6.142876 6.775359 22 C 9.241740 7.469136 7.585667 7.340094 7.892973 23 C 9.243413 7.657791 7.619671 7.538489 7.943005 24 C 8.369126 6.821587 6.595818 6.599884 6.886319 25 C 7.401399 5.630737 5.344797 5.240324 5.575426 26 C 3.313425 2.515640 1.525462 2.537343 2.997907 27 C 3.740117 3.584094 2.536407 3.621032 3.662575 28 C 4.397387 4.719193 3.806082 4.763613 4.651695 29 C 4.696388 5.076713 4.348454 5.118537 5.091570 30 C 4.358245 4.386370 3.844265 4.417069 4.633861 31 C 3.668097 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221890 6.638350 7.639452 33 H 1.080373 2.860420 3.598928 4.874859 5.922960 34 H 4.404441 2.664623 1.930537 2.481076 3.076193 35 H 4.909195 2.737898 2.163811 1.091708 2.153264 36 H 8.162321 5.770451 5.884720 4.952553 5.661425 37 H 8.609439 6.547570 6.810303 6.305182 7.047564 38 H 10.073392 8.327018 8.544630 8.268864 8.870008 39 H 8.619390 7.278140 6.937776 7.076268 7.229421 40 H 6.861605 5.149911 4.633814 4.619388 4.805018 41 H 4.036885 3.830741 2.733548 3.865122 3.816582 42 H 5.526401 6.123677 5.431264 6.168389 6.054333 43 H 4.998197 5.062706 4.689753 5.088636 5.344589 44 H 2.719633 1.089644 2.184943 2.812690 4.224808 45 H 3.297445 1.089273 2.176718 2.737930 4.183662 46 H 6.080916 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710608 3.511980 2.171149 1.091836 48 H 5.884177 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500913 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265650 1.433939 2.792163 24 C 5.542485 4.933606 3.763208 2.452062 2.418972 25 C 4.161136 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254429 5.761674 10.287681 6.766972 27 C 4.877199 7.243035 6.561265 10.529261 7.377176 28 C 6.126729 8.530429 7.909934 11.864803 8.754479 29 C 6.576021 8.989378 8.553697 12.909109 9.548789 30 C 5.870222 8.219314 7.962842 12.722165 9.092855 31 C 4.531565 6.861893 6.611890 11.478682 7.764395 32 H 6.787040 7.986861 7.085065 8.883157 7.166506 33 H 5.739712 7.646875 7.230624 11.274843 8.085921 34 H 2.439526 4.188747 3.174145 7.093999 3.779774 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644080 2.673056 3.401434 39 H 6.184584 5.870659 4.631904 2.673274 3.401518 40 H 3.784776 4.022191 2.686915 4.590047 2.148123 41 H 4.899598 7.145156 6.289962 9.773813 6.919520 42 H 7.639159 10.054637 9.629207 13.927020 10.618565 43 H 6.511068 8.775834 8.659599 13.610892 9.864584 44 H 3.387176 5.160360 5.010094 9.858263 6.122568 45 H 2.569932 3.956518 3.547399 8.105368 4.479166 46 H 2.769310 4.791203 4.198047 8.597444 5.102122 47 H 2.685090 4.464664 4.392281 9.448383 5.588362 48 H 3.436943 5.698700 5.407168 10.257780 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031445 9.070348 9.025221 7.924642 6.718107 27 C 8.701722 9.608514 9.365059 8.151016 7.068814 28 C 10.081822 10.989901 10.723906 9.488890 8.429770 29 C 10.838664 11.845697 11.705920 10.526268 9.386615 30 C 10.316414 11.422372 11.444661 10.359955 9.132593 31 C 8.962952 10.091705 10.173514 9.140093 7.882067 32 H 7.934890 8.373522 8.096521 7.338428 6.842593 33 H 9.088286 10.046624 10.107682 9.217889 8.169307 34 H 5.104241 5.995066 5.838659 4.726265 3.538415 35 H 6.797002 8.065394 8.393760 7.543024 6.170855 36 H 2.929268 4.246327 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262975 9.055520 8.680458 7.413502 6.432200 42 H 11.915363 12.911649 12.743473 11.543384 10.425194 43 H 11.040861 12.198901 12.304744 11.266697 10.006841 44 H 7.076356 8.228536 8.539499 7.771664 6.543240 45 H 5.409792 6.502839 6.797623 6.086050 4.904886 46 H 6.455233 7.445012 7.325384 6.172411 4.940699 47 H 6.782793 7.941783 8.097642 7.136128 5.822000 48 H 7.837333 8.942451 8.944976 7.838087 6.554926 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625067 5.611903 6.428157 7.187765 7.198995 33 H 3.166875 3.691572 4.096244 4.084696 3.606290 34 H 3.200383 3.617374 4.999689 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094401 36 H 7.309001 8.318706 9.600883 10.029843 9.215975 37 H 8.331257 9.142032 10.507922 11.150865 10.504451 38 H 10.045618 10.629546 12.012691 12.838461 12.368651 39 H 8.148539 8.190934 9.476235 10.606165 10.581247 40 H 5.904590 6.138636 7.477512 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976223 4.040810 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319622 3.649004 4.727620 5.433277 5.217077 47 H 4.007772 4.724210 5.633689 5.956778 5.404698 48 H 2.671907 3.194784 3.927233 4.236242 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026255 4.983537 0.000000 35 H 2.828098 7.126635 4.779194 3.483165 0.000000 36 H 7.861209 8.798000 8.573860 5.229437 5.211596 37 H 9.129050 8.396000 9.261334 5.631993 6.806409 38 H 11.022544 9.126260 10.880905 7.017256 8.931429 39 H 9.437228 7.384858 9.494950 5.012482 8.081795 40 H 7.130512 6.481871 7.592187 2.756281 5.633060 41 H 3.363428 5.278315 4.255397 3.182955 4.521414 42 H 3.383810 7.965883 4.849035 6.933385 6.052604 43 H 2.132515 7.984671 4.102607 6.554029 4.562912 44 H 2.800503 5.158916 2.676940 3.644978 2.560712 45 H 4.099159 4.603026 3.783541 2.559556 3.028949 46 H 4.242050 7.415976 6.260351 2.653096 3.060131 47 H 4.428565 8.596700 6.840275 3.880980 2.513988 48 H 3.069154 7.887768 5.750822 3.754159 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744408 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814553 10.098918 7.350798 5.456061 42 H 11.091104 12.233115 13.909607 11.582258 9.502339 43 H 9.723656 11.145100 13.113316 11.540804 9.239049 44 H 6.056016 7.086910 9.032290 8.286596 6.107786 45 H 4.864980 5.513096 7.318604 6.655910 4.598902 46 H 5.798728 6.885357 8.468943 6.399715 4.061991 47 H 5.351604 6.963104 8.869845 7.555848 5.164792 48 H 6.691853 8.110829 9.929637 8.105738 5.719974 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975348 4.514471 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490856 6.386944 6.050404 4.763259 4.411896 47 H 4.893539 6.869832 5.982836 4.908570 4.829297 48 H 3.558075 5.131258 4.544433 4.417567 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455288018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000025 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000004 0.000000835 0.000000296 2 9 0.000000354 0.000001109 0.000000674 3 9 -0.000000440 0.000000396 -0.000000062 4 8 -0.000000164 0.000000009 -0.000000101 5 7 0.000000805 -0.000000023 0.000000237 6 7 0.000000903 -0.000000733 0.000000247 7 7 0.000000844 -0.000000517 0.000000375 8 7 -0.000000148 -0.000000052 -0.000000092 9 7 -0.000000419 -0.000002200 -0.000001122 10 6 0.000000990 -0.000000877 0.000000391 11 6 0.000000970 0.000000041 0.000000421 12 6 0.000000414 0.000000149 0.000000392 13 6 0.000000082 0.000000353 0.000000191 14 6 -0.000000255 0.000000587 0.000000154 15 6 -0.000000576 0.000000817 -0.000000093 16 6 -0.000000306 0.000000578 0.000000067 17 6 -0.000000001 0.000000384 0.000000077 18 6 -0.000000208 -0.000000118 -0.000000110 19 6 -0.000000516 -0.000001729 -0.000001067 20 6 -0.000000232 -0.000000483 -0.000000373 21 6 -0.000000088 -0.000000659 -0.000000324 22 6 -0.000000104 -0.000001116 -0.000000520 23 6 -0.000000312 -0.000001394 -0.000000740 24 6 -0.000000471 -0.000001216 -0.000000753 25 6 -0.000000426 -0.000000782 -0.000000581 26 6 0.000000004 0.000000516 0.000000275 27 6 -0.000000160 0.000000390 0.000000001 28 6 -0.000000143 0.000000566 0.000000087 29 6 -0.000000085 0.000000935 0.000000371 30 6 0.000000140 0.000001167 0.000000495 31 6 0.000000095 0.000000996 0.000000537 32 1 0.000001056 -0.000001182 0.000000159 33 1 0.000000996 0.000000148 0.000000761 34 1 -0.000000136 -0.000000197 -0.000000165 35 1 -0.000000043 0.000000931 0.000000389 36 1 -0.000000024 0.000000291 0.000000080 37 1 0.000000096 -0.000000492 -0.000000153 38 1 -0.000000031 -0.000001232 -0.000000531 39 1 -0.000000680 -0.000001404 -0.000000972 40 1 -0.000000565 -0.000000640 -0.000000593 41 1 -0.000000304 0.000000069 -0.000000159 42 1 -0.000000084 0.000001108 0.000000398 43 1 0.000000268 0.000001444 0.000000755 44 1 0.000000682 0.000000462 0.000000614 45 1 0.000000541 0.000000059 0.000000376 46 1 -0.000000833 0.000000574 -0.000000269 47 1 -0.000000797 0.000001084 -0.000000055 48 1 -0.000000687 0.000001048 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002200 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 0.000000286 RMS 0.000000057 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 90 115 DE= -3.87D-11 DEPred=-4.68D-11 R= 8.25D-01 Trust test= 8.25D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00266 0.00289 0.00308 0.00456 0.00619 Eigenvalues --- 0.00867 0.01031 0.01295 0.01578 0.01661 Eigenvalues --- 0.01849 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02178 0.02189 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02245 0.02265 0.02272 0.02286 Eigenvalues --- 0.02298 0.02301 0.02318 0.02353 0.02482 Eigenvalues --- 0.02522 0.02860 0.03057 0.03358 0.04391 Eigenvalues --- 0.04769 0.04850 0.05221 0.05463 0.05549 Eigenvalues --- 0.05615 0.05999 0.06670 0.07096 0.07380 Eigenvalues --- 0.07865 0.08394 0.08559 0.09616 0.12787 Eigenvalues --- 0.15367 0.15680 0.15863 0.15964 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16025 0.16135 0.16246 0.17287 0.18042 Eigenvalues --- 0.18942 0.19388 0.21649 0.22024 0.22116 Eigenvalues --- 0.22738 0.23052 0.23211 0.23401 0.23727 Eigenvalues --- 0.24119 0.24530 0.24786 0.24992 0.25007 Eigenvalues --- 0.25100 0.25302 0.25797 0.26611 0.26956 Eigenvalues --- 0.28445 0.29413 0.29537 0.30473 0.31273 Eigenvalues --- 0.33035 0.33279 0.33683 0.34562 0.34662 Eigenvalues --- 0.34700 0.34936 0.35002 0.35195 0.35491 Eigenvalues --- 0.35538 0.35574 0.35602 0.35626 0.35718 Eigenvalues --- 0.35927 0.36012 0.36106 0.36221 0.37389 Eigenvalues --- 0.39258 0.40512 0.41110 0.42804 0.42968 Eigenvalues --- 0.43414 0.45296 0.46060 0.46110 0.46688 Eigenvalues --- 0.47195 0.47418 0.47477 0.47911 0.48298 Eigenvalues --- 0.48617 0.48759 0.50411 0.51428 0.52510 Eigenvalues --- 0.52944 0.53628 0.54633 0.55897 0.60021 Eigenvalues --- 0.65026 0.66683 1.31065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-6.83195265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61253 0.38747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 0.00000 -0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 -0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 0.00000 2.07744 A54 2.08943 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 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.336286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978204 7.926435 6.673980 2 9 0 -1.988322 10.819621 2.821634 3 9 0 2.368686 9.374720 -0.053925 4 8 0 1.084356 8.418113 4.470994 5 7 0 1.125701 11.198082 5.088919 6 7 0 2.144351 10.918939 5.933745 7 7 0 2.700513 12.625103 4.565935 8 7 0 -0.492537 7.381482 6.490039 9 7 0 3.769650 4.254608 11.989593 10 6 0 3.060441 11.797942 5.581535 11 6 0 1.478423 12.214593 4.284375 12 6 0 -0.101722 10.427984 5.116297 13 6 0 -0.055008 9.191335 4.180185 14 6 0 -1.351363 8.339598 4.374188 15 6 0 -1.369573 7.118398 3.444115 16 6 0 -1.478639 7.879727 5.803597 17 6 0 -2.193963 7.228437 8.034301 18 6 0 -0.874668 7.012498 7.765516 19 6 0 2.985520 4.722295 11.278228 20 6 0 0.120905 6.429462 8.682174 21 6 0 -0.114476 6.371070 10.060129 22 6 0 0.818273 5.809766 10.914035 23 6 0 2.013889 5.301531 10.396979 24 6 0 2.264314 5.361402 9.023453 25 6 0 1.322295 5.921884 8.177763 26 6 0 0.070369 9.649150 2.730454 27 6 0 1.179533 9.294248 1.966890 28 6 0 1.284292 9.733447 0.659014 29 6 0 0.321846 10.524092 0.058197 30 6 0 -0.789952 10.885372 0.808469 31 6 0 -0.892052 10.445701 2.114862 32 1 0 4.019556 11.849448 6.077685 33 1 0 0.822141 12.620289 3.528127 34 1 0 0.911354 7.972163 5.323311 35 1 0 -2.207662 8.975390 4.141062 36 1 0 -2.744240 7.002582 8.934896 37 1 0 -1.027522 6.781835 10.475321 38 1 0 0.628966 5.770624 11.980289 39 1 0 3.191487 4.967105 8.624168 40 1 0 1.510938 5.962886 7.112287 41 1 0 1.954253 8.676504 2.399708 42 1 0 0.442371 10.846411 -0.968792 43 1 0 -1.578162 11.502484 0.394372 44 1 0 -0.929899 11.080880 4.842122 45 1 0 -0.239442 10.104759 6.147352 46 1 0 -0.487774 6.499157 3.616979 47 1 0 -2.260848 6.514990 3.627510 48 1 0 -1.377757 7.428468 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918431 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482529 3.870524 5.596295 2.848117 0.000000 6 N 5.978595 5.174368 6.187660 3.085022 1.352515 7 N 7.666105 5.318602 5.658463 4.507743 2.188592 8 N 2.551342 5.245510 7.415057 2.763646 4.375873 9 N 9.341927 12.661166 13.161481 9.004160 10.140098 10 C 7.255842 5.836453 6.173244 4.069578 2.084640 11 C 6.630237 4.012964 5.261017 3.821437 1.343503 12 C 4.118043 2.996351 5.826103 2.421317 1.449264 13 C 4.045252 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697654 3.803864 5.594806 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278414 17 C 1.718345 6.333308 9.531196 4.985966 5.954286 18 C 2.539999 6.338484 8.788806 4.082573 5.355815 19 C 8.187284 11.551211 12.265531 7.975709 9.148895 20 C 3.984752 7.620254 9.489283 4.755734 6.054819 21 C 4.699585 8.700386 10.838916 6.071738 7.039247 22 C 6.072198 9.922831 11.636530 6.956079 7.941059 23 C 6.758094 10.190823 11.222217 6.759764 7.983338 24 C 6.291535 9.291912 9.925543 5.608980 7.130485 25 C 4.977337 7.977226 8.987642 4.475255 6.117015 26 C 5.273798 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668444 29 C 7.836245 3.613972 2.350146 4.948672 5.138931 30 C 6.924448 2.343768 3.605938 4.797342 4.699975 31 C 5.611087 1.356890 4.059933 3.683567 3.671842 32 H 8.044516 6.910644 6.815152 4.792798 3.126712 33 H 6.809646 3.411779 5.075098 4.314631 2.133282 34 H 4.117653 4.772267 5.745055 0.977366 3.241517 35 H 2.847757 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246597 10.609805 6.048826 6.882601 37 H 4.423286 8.706651 11.363199 6.571862 7.290605 38 H 6.768760 10.780702 12.682210 7.975342 8.786070 39 H 7.115192 9.734052 9.767976 5.796404 7.455905 40 H 4.919353 7.364944 7.983166 3.631327 5.625807 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106265 43 H 7.360824 2.554630 4.506213 5.763783 5.426077 44 H 4.183514 2.295842 6.145155 3.359359 2.073677 45 H 3.538821 3.824919 6.766914 2.721653 2.044321 46 H 4.193401 4.642265 5.468434 2.623609 5.181679 47 H 3.433331 4.387887 6.569902 3.940017 5.961189 48 H 4.592849 3.471636 4.882129 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447049 6.433764 0.000000 9 N 9.150312 11.239170 7.628150 0.000000 10 C 1.317543 1.358377 5.740572 9.923109 0.000000 11 C 2.200591 1.319582 5.666446 11.312890 2.087823 12 C 2.440102 3.603158 3.364681 10.017000 3.477428 13 C 3.301025 4.419554 2.966888 9.999307 4.297000 14 C 4.615759 5.900849 2.476368 10.045214 5.734270 15 C 5.743695 6.938867 3.180576 10.374879 6.789089 16 C 4.730730 6.443269 1.300711 8.885526 6.000415 17 C 6.070676 8.069044 2.302828 7.749366 7.382764 18 C 5.265942 7.383805 1.381671 6.857002 6.569272 19 C 8.226145 10.372584 6.488059 1.157424 9.084201 20 C 5.639468 7.872978 2.467409 5.383526 6.861153 21 C 6.543123 8.787677 3.729531 4.825834 7.719381 22 C 7.257094 9.502106 4.874449 3.505135 8.325931 23 C 7.175845 9.386546 5.086506 2.591363 8.153964 24 C 6.359788 8.533527 4.254308 3.505569 7.342320 25 C 5.539130 7.738084 2.876188 4.826946 6.655044 26 C 4.021795 4.375265 4.426473 11.336552 4.656877 27 C 4.393908 4.490324 5.187810 11.513524 4.782463 28 C 5.474292 5.062745 6.533737 12.828745 5.625661 29 C 6.164373 5.512895 7.204708 13.912297 6.295226 30 C 5.905904 5.415585 6.681762 13.775868 6.200038 31 C 4.901792 4.864573 5.356419 12.552745 5.428497 32 H 2.098323 2.151024 6.363312 9.627809 1.081073 33 H 3.229524 2.146008 6.160065 12.258419 3.146860 34 H 3.252137 5.042277 1.918612 8.150422 4.395661 35 H 5.092260 6.131158 3.316608 10.936795 6.147738 36 H 6.945724 8.963587 3.345303 7.701513 8.242259 37 H 6.913922 9.108395 4.065495 5.629632 8.113070 38 H 8.084692 10.307660 5.830564 3.487447 9.120565 39 H 6.615073 8.680740 4.894462 3.488268 7.478979 40 H 5.133482 7.230777 2.532493 5.639868 6.228326 41 H 4.189758 4.565182 4.939097 10.715163 4.592500 42 H 7.109642 6.236678 8.277315 14.914503 7.118039 43 H 6.699424 6.080236 7.437634 14.682641 6.964955 44 H 3.266325 3.954845 4.073385 10.943953 4.121132 45 H 2.528039 4.182863 2.756399 9.188519 3.751832 46 H 5.641804 6.970861 3.005493 9.657345 6.672813 47 H 6.642234 7.926489 3.474450 10.554652 7.748801 48 H 6.090224 6.952530 4.187054 11.338860 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976894 2.526362 1.506948 2.481668 17 C 7.239484 4.809296 4.825174 3.916770 4.664927 18 C 6.687090 4.391054 4.274783 3.672811 4.350938 19 C 10.359530 8.947365 8.921847 8.919597 9.278011 20 C 7.392648 5.362203 5.284581 4.937099 5.489392 21 C 8.369195 6.395326 6.521593 6.142876 6.775353 22 C 9.241753 7.469143 7.585668 7.340093 7.892965 23 C 9.243435 7.657802 7.619674 7.538487 7.942994 24 C 8.369153 6.821601 6.595823 6.599882 6.886304 25 C 7.401422 5.630749 5.344802 5.240322 5.575413 26 C 3.313425 2.515640 1.525462 2.537343 2.997907 27 C 3.740118 3.584094 2.536407 3.621032 3.662575 28 C 4.397387 4.719193 3.806082 4.763613 4.651695 29 C 4.696386 5.076714 4.348454 5.118537 5.091570 30 C 4.358242 4.386370 3.844265 4.417069 4.633862 31 C 3.668094 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221890 6.638352 7.639452 33 H 1.080373 2.860420 3.598929 4.874859 5.922961 34 H 4.404449 2.664626 1.930538 2.481075 3.076187 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162309 5.770440 5.884716 4.952553 5.661431 37 H 8.609438 6.547568 6.810301 6.305182 7.047562 38 H 10.073402 8.327022 8.544630 8.268864 8.870002 39 H 8.619424 7.278157 6.937783 7.076265 7.229404 40 H 6.861632 5.149927 4.633821 4.619385 4.805002 41 H 4.036888 3.830740 2.733548 3.865123 3.816582 42 H 5.526399 6.123677 5.431264 6.168389 6.054334 43 H 4.998193 5.062707 4.689753 5.088636 5.344590 44 H 2.719633 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080917 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763208 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287684 6.766972 27 C 4.877199 7.243033 6.561264 10.529262 7.377176 28 C 6.126728 8.530427 7.909933 11.864803 8.754478 29 C 6.576020 8.989376 8.553696 12.909110 9.548788 30 C 5.870221 8.219311 7.962841 12.722168 9.092856 31 C 4.531564 6.861889 6.611889 11.478686 7.764396 32 H 6.787043 7.986858 7.085075 8.883197 7.166526 33 H 5.739710 7.646865 7.230625 11.274865 8.085930 34 H 2.439526 4.188745 3.174145 7.094000 3.779775 35 H 2.120371 4.267241 4.332030 9.797811 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784775 4.022191 2.686914 4.590047 2.148123 41 H 4.899598 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054634 9.629206 13.927021 10.618565 43 H 6.511066 8.775831 8.659598 13.610896 9.864585 44 H 3.387172 5.160347 5.010092 9.858275 6.122572 45 H 2.569931 3.956509 3.547400 8.105381 4.479173 46 H 2.769311 4.791206 4.198043 8.597427 5.102112 47 H 2.685091 4.464672 4.392278 9.448367 5.588354 48 H 3.436944 5.698703 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031445 9.070348 9.025223 7.924645 6.718110 27 C 8.701720 9.608513 9.365059 8.151018 7.068816 28 C 10.081820 10.989900 10.723906 9.488891 8.429772 29 C 10.838663 11.845697 11.705920 10.526270 9.386617 30 C 10.316414 11.422374 11.444664 10.359958 9.132595 31 C 8.962952 10.091707 10.173517 9.140097 7.882070 32 H 7.934904 8.373544 8.096556 7.338471 6.842628 33 H 9.088291 10.046634 10.107700 9.217912 8.169326 34 H 5.104240 5.995066 5.838661 4.726269 3.538419 35 H 6.797004 8.065396 8.393762 7.543025 6.170855 36 H 2.929269 4.246328 5.260328 5.271330 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055517 8.680457 7.413503 6.432202 42 H 11.915362 12.911648 12.743473 11.543386 10.425195 43 H 11.040862 12.198903 12.304747 11.266701 10.006844 44 H 7.076357 8.228540 8.539509 7.771677 6.543250 45 H 5.409795 6.502845 6.797635 6.086065 4.904900 46 H 6.455225 7.445001 7.325368 6.172393 4.940682 47 H 6.782788 7.941774 8.097628 7.136110 5.821984 48 H 7.837328 8.942443 8.944964 7.838073 6.554913 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611898 6.428151 7.187758 7.198989 33 H 3.166877 3.691576 4.096248 4.084698 3.606289 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094400 36 H 7.308997 8.318704 9.600881 10.029841 9.215971 37 H 8.331255 9.142029 10.507919 11.150863 10.504450 38 H 10.045618 10.629544 12.012689 12.838460 12.368651 39 H 8.148544 8.190938 9.476238 10.606168 10.581251 40 H 5.904594 6.138640 7.477515 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423660 46 H 3.319624 3.649005 4.727622 5.433279 5.217079 47 H 4.007772 4.724210 5.633689 5.956778 5.404698 48 H 2.671907 3.194783 3.927233 4.236242 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465165 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026264 4.983544 0.000000 35 H 2.828097 7.126637 4.779192 3.483165 0.000000 36 H 7.861204 8.797994 8.573847 5.229436 5.211596 37 H 9.129049 8.396004 9.261333 5.631991 6.806412 38 H 11.022545 9.126277 10.880913 7.017255 8.931431 39 H 9.437233 7.384911 9.494980 5.012487 8.081794 40 H 7.130515 6.481912 7.592210 2.756289 5.633058 41 H 3.363428 5.278311 4.255403 3.182953 4.521414 42 H 3.383810 7.965875 4.849036 6.933384 6.052602 43 H 2.132516 7.984665 4.102605 6.554029 4.562911 44 H 2.800506 5.158916 2.676939 3.644980 2.560714 45 H 4.099160 4.603026 3.783541 2.559559 3.028954 46 H 4.242052 7.415976 6.260353 2.653088 3.060131 47 H 4.428566 8.596701 6.840275 3.880975 2.513987 48 H 3.069155 7.887766 5.750823 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814549 10.098914 7.350802 5.456065 42 H 11.091102 12.233113 13.909606 11.582260 9.502341 43 H 9.723652 11.145100 13.113318 11.540808 9.239051 44 H 6.056001 7.086906 9.032293 8.286612 6.107799 45 H 4.864969 5.513094 7.318608 6.655928 4.598918 46 H 5.798733 6.885352 8.468932 6.399694 4.061971 47 H 5.351613 6.963104 8.869838 7.555826 5.164771 48 H 6.691858 8.110827 9.929630 8.105720 5.719959 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490857 6.386946 6.050406 4.763259 4.411895 47 H 4.893538 6.869831 5.982836 4.908570 4.829299 48 H 3.558073 5.131258 4.544435 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453651481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000060 0.000000735 0.000000280 2 9 0.000000385 0.000001136 0.000000696 3 9 -0.000000396 0.000000374 -0.000000104 4 8 -0.000000134 -0.000000085 -0.000000071 5 7 0.000000754 -0.000000097 0.000000366 6 7 0.000000786 -0.000000656 0.000000244 7 7 0.000001051 -0.000000521 0.000000404 8 7 -0.000000230 0.000000052 -0.000000071 9 7 -0.000000536 -0.000002077 -0.000001219 10 6 0.000000937 -0.000000840 0.000000249 11 6 0.000000958 -0.000000101 0.000000528 12 6 0.000000473 0.000000121 0.000000400 13 6 0.000000040 0.000000366 0.000000172 14 6 -0.000000159 0.000000707 0.000000188 15 6 -0.000000642 0.000000846 -0.000000051 16 6 -0.000000095 0.000000474 0.000000092 17 6 -0.000000045 0.000000212 0.000000041 18 6 -0.000000155 -0.000000022 -0.000000081 19 6 -0.000000176 -0.000001966 -0.000000776 20 6 -0.000000239 -0.000000505 -0.000000349 21 6 -0.000000106 -0.000000698 -0.000000376 22 6 -0.000000280 -0.000001064 -0.000000499 23 6 -0.000000408 -0.000001317 -0.000000832 24 6 -0.000000468 -0.000001153 -0.000000923 25 6 -0.000000467 -0.000000733 -0.000000583 26 6 -0.000000008 0.000000562 0.000000230 27 6 -0.000000164 0.000000352 -0.000000000 28 6 -0.000000238 0.000000572 0.000000122 29 6 -0.000000048 0.000000964 0.000000342 30 6 0.000000148 0.000001160 0.000000550 31 6 0.000000122 0.000000970 0.000000495 32 1 0.000001045 -0.000001182 0.000000146 33 1 0.000000968 0.000000198 0.000000681 34 1 -0.000000209 -0.000000115 -0.000000192 35 1 -0.000000029 0.000000994 0.000000370 36 1 -0.000000033 0.000000271 0.000000086 37 1 0.000000092 -0.000000526 -0.000000148 38 1 -0.000000026 -0.000001259 -0.000000496 39 1 -0.000000624 -0.000001374 -0.000000959 40 1 -0.000000536 -0.000000625 -0.000000572 41 1 -0.000000329 0.000000068 -0.000000178 42 1 -0.000000087 0.000001112 0.000000402 43 1 0.000000273 0.000001462 0.000000760 44 1 0.000000671 0.000000482 0.000000583 45 1 0.000000528 0.000000043 0.000000352 46 1 -0.000000810 0.000000563 -0.000000262 47 1 -0.000000805 0.000001077 -0.000000048 48 1 -0.000000686 0.000001041 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 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 0.000000248 RMS 0.000000052 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= -1.09D-11 DEPred=-1.34D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00262 0.00289 0.00300 0.00450 0.00669 Eigenvalues --- 0.00868 0.01034 0.01302 0.01619 0.01663 Eigenvalues --- 0.01853 0.01965 0.02088 0.02126 0.02133 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02236 Eigenvalues --- 0.02239 0.02241 0.02264 0.02272 0.02284 Eigenvalues --- 0.02298 0.02306 0.02332 0.02357 0.02492 Eigenvalues --- 0.02523 0.02861 0.03025 0.03352 0.04388 Eigenvalues --- 0.04763 0.04861 0.05218 0.05418 0.05544 Eigenvalues --- 0.05611 0.05998 0.06657 0.07104 0.07521 Eigenvalues --- 0.07733 0.08389 0.08560 0.09593 0.12712 Eigenvalues --- 0.15348 0.15485 0.15857 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16111 0.16240 0.17287 0.17919 Eigenvalues --- 0.18832 0.19389 0.21672 0.22022 0.22094 Eigenvalues --- 0.22943 0.23102 0.23195 0.23447 0.23737 Eigenvalues --- 0.24134 0.24550 0.24850 0.24984 0.25007 Eigenvalues --- 0.25162 0.25327 0.25796 0.26633 0.27105 Eigenvalues --- 0.28274 0.29311 0.29478 0.30376 0.31110 Eigenvalues --- 0.33033 0.33295 0.33667 0.34525 0.34657 Eigenvalues --- 0.34702 0.34897 0.34982 0.35157 0.35488 Eigenvalues --- 0.35535 0.35572 0.35601 0.35620 0.35722 Eigenvalues --- 0.35916 0.36010 0.36106 0.36219 0.37394 Eigenvalues --- 0.38948 0.40513 0.40983 0.42752 0.42925 Eigenvalues --- 0.43411 0.45184 0.45942 0.46110 0.46700 Eigenvalues --- 0.47165 0.47353 0.47454 0.47892 0.48094 Eigenvalues --- 0.48613 0.48725 0.49958 0.51420 0.52574 Eigenvalues --- 0.52953 0.53353 0.54360 0.55906 0.59959 Eigenvalues --- 0.65016 0.66641 1.30956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.37110271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.61651803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -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 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.766115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978217 7.926393 6.673963 2 9 0 -1.988312 10.819640 2.821652 3 9 0 2.368668 9.374716 -0.053939 4 8 0 1.084351 8.418092 4.470982 5 7 0 1.125718 11.198061 5.088923 6 7 0 2.144374 10.918902 5.933735 7 7 0 2.700535 12.625077 4.565938 8 7 0 -0.492540 7.381483 6.490038 9 7 0 3.769664 4.254672 11.989617 10 6 0 3.060468 11.797902 5.581525 11 6 0 1.478440 12.214578 4.284385 12 6 0 -0.101709 10.427970 5.116301 13 6 0 -0.055008 9.191327 4.180183 14 6 0 -1.351369 8.339600 4.374185 15 6 0 -1.369596 7.118408 3.444102 16 6 0 -1.478644 7.879717 5.803591 17 6 0 -2.193975 7.228398 8.034285 18 6 0 -0.874674 7.012485 7.765510 19 6 0 2.985530 4.722345 11.278247 20 6 0 0.120902 6.429463 8.682173 21 6 0 -0.114495 6.371049 10.060124 22 6 0 0.818258 5.809761 10.914036 23 6 0 2.013894 5.301563 10.396990 24 6 0 2.264335 5.361456 9.023468 25 6 0 1.322312 5.921922 8.177772 26 6 0 0.070367 9.649149 2.730454 27 6 0 1.179524 9.294242 1.966882 28 6 0 1.284280 9.733449 0.659008 29 6 0 0.321839 10.524108 0.058201 30 6 0 -0.789951 10.885393 0.808481 31 6 0 -0.892049 10.445714 2.114872 32 1 0 4.019587 11.849396 6.077666 33 1 0 0.822152 12.620287 3.528149 34 1 0 0.911351 7.972149 5.323303 35 1 0 -2.207663 8.975401 4.141069 36 1 0 -2.744255 7.002529 8.934874 37 1 0 -1.027557 6.781785 10.475309 38 1 0 0.628938 5.770602 11.980288 39 1 0 3.191524 4.967188 8.624191 40 1 0 1.510968 5.962940 7.112299 41 1 0 1.954240 8.676487 2.399691 42 1 0 0.442362 10.846433 -0.968786 43 1 0 -1.578157 11.502516 0.394393 44 1 0 -0.929883 11.080873 4.842133 45 1 0 -0.239427 10.104741 6.147355 46 1 0 -0.487802 6.499156 3.616958 47 1 0 -2.260876 6.515007 3.627496 48 1 0 -1.377781 7.428486 2.397890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918444 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647510 4.234263 4.799949 0.000000 5 N 5.482558 3.870517 5.596297 2.848121 0.000000 6 N 5.978627 5.174361 6.187654 3.085020 1.352516 7 N 7.666135 5.318592 5.658466 4.507748 2.188592 8 N 2.551342 5.245504 7.415060 2.763644 4.375860 9 N 9.341927 12.661148 13.161492 9.004157 10.140053 10 C 7.255874 5.836444 6.173239 4.069577 2.084640 11 C 6.630264 4.012955 5.261025 3.821444 1.343503 12 C 4.118069 2.996347 5.826104 2.421319 1.449264 13 C 4.045262 2.869612 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875238 2.438906 3.849365 15 C 3.697635 3.803863 5.594804 2.960661 5.057232 16 C 1.734487 4.218397 7.165716 2.938475 4.278418 17 C 1.718345 6.333313 9.531199 4.985972 5.954304 18 C 2.539999 6.338482 8.788810 4.082575 5.355813 19 C 8.187285 11.551195 12.265542 7.975706 9.148854 20 C 3.984752 7.620246 9.489290 4.755734 6.054803 21 C 4.699584 8.700381 10.838929 6.071748 7.039248 22 C 6.072197 9.922823 11.636544 6.956087 7.941049 23 C 6.758095 10.190809 11.222226 6.759762 7.983303 24 C 6.291537 9.291895 9.925546 5.608967 7.130432 25 C 4.977338 7.977212 8.987643 4.475241 6.116967 26 C 5.273805 2.369921 3.620821 2.360742 3.012519 27 C 6.427630 3.618378 2.346115 2.654659 3.657125 28 C 7.590389 4.070221 1.346433 4.037485 4.668444 29 C 7.836249 3.613973 2.350146 4.948673 5.138930 30 C 6.924454 2.343768 3.605938 4.797342 4.699971 31 C 5.611095 1.356890 4.059933 3.683567 3.671837 32 H 8.044550 6.910636 6.815142 4.792796 3.126712 33 H 6.809669 3.411771 5.075116 4.314641 2.133282 34 H 4.117659 4.772265 5.745059 0.977366 3.241512 35 H 2.847758 2.278199 6.220960 3.355114 4.117047 36 H 2.453565 7.246604 10.609807 6.048832 6.882624 37 H 4.423283 8.706652 11.363217 6.571879 7.290627 38 H 6.768758 10.780695 12.682228 7.975354 8.786069 39 H 7.115194 9.734031 9.767975 5.796383 7.455833 40 H 4.919356 7.364927 7.983160 3.631299 5.625741 41 H 6.569716 4.507202 2.584487 2.261354 3.778459 42 H 8.867841 4.502923 2.591052 5.991666 6.106263 43 H 7.360830 2.554630 4.506214 5.763784 5.426071 44 H 4.183541 2.295835 6.145155 3.359360 2.073676 45 H 3.538853 3.824916 6.766916 2.721654 2.044321 46 H 4.193381 4.642265 5.468432 2.623611 5.181683 47 H 3.433300 4.387885 6.569899 3.940018 5.961190 48 H 4.592832 3.471635 4.882126 3.367361 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447035 6.433751 0.000000 9 N 9.150258 11.239116 7.628152 0.000000 10 C 1.317543 1.358377 5.740558 9.923050 0.000000 11 C 2.200591 1.319582 5.666434 11.312843 2.087823 12 C 2.440103 3.603158 3.364666 10.016965 3.477428 13 C 3.301022 4.419554 2.966884 9.999297 4.296997 14 C 4.615757 5.900848 2.476370 10.045218 5.734268 15 C 5.743693 6.938868 3.180591 10.374912 6.789087 16 C 4.730734 6.443272 1.300710 8.885527 6.000418 17 C 6.070700 8.069064 2.302828 7.749367 7.382788 18 C 5.265942 7.383804 1.381671 6.857003 6.569273 19 C 8.226097 10.372535 6.488061 1.157424 9.084149 20 C 5.639452 7.872962 2.467410 5.383527 6.861137 21 C 6.543129 8.787681 3.729532 4.825835 7.719389 22 C 7.257086 9.502097 4.874450 3.505135 8.325924 23 C 7.175804 9.386506 5.086507 2.591364 8.153921 24 C 6.359720 8.533465 4.254308 3.505570 7.342250 25 C 5.539070 7.738032 2.876188 4.826946 6.654985 26 C 4.021789 4.375263 4.426471 11.336546 4.656871 27 C 4.393903 4.490325 5.187811 11.513527 4.782458 28 C 5.474286 5.062745 6.533738 12.828750 5.625654 29 C 6.164365 5.512890 7.204709 13.912297 6.295217 30 C 5.905897 5.415576 6.681760 13.775861 6.200028 31 C 4.901785 4.864566 5.356416 12.552735 5.428489 32 H 2.098323 2.151024 6.363300 9.627744 1.081073 33 H 3.229524 2.146008 6.160054 12.258376 3.146860 34 H 3.252127 5.042273 1.918610 8.150419 4.395653 35 H 5.092257 6.131154 3.316607 10.936793 6.147734 36 H 6.945754 8.963614 3.345303 7.701513 8.242290 37 H 6.913955 9.108424 4.065497 5.629632 8.113106 38 H 8.084697 10.307663 5.830565 3.487447 9.120572 39 H 6.614980 8.680653 4.894462 3.488269 7.478879 40 H 5.133398 7.230705 2.532492 5.639868 6.228242 41 H 4.189755 4.565188 4.939100 10.715171 4.592498 42 H 7.109634 6.236673 8.277316 14.914505 7.118030 43 H 6.699415 6.080225 7.437632 14.682631 6.964944 44 H 3.266326 3.954843 4.073370 10.943916 4.121132 45 H 2.528043 4.182864 2.756380 9.188479 3.751835 46 H 5.641805 6.970865 3.005514 9.657388 6.672814 47 H 6.642233 7.926489 3.474470 10.554695 7.748800 48 H 6.090220 6.952528 4.187067 11.338893 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544342 1.563211 0.000000 15 C 5.898164 3.918799 2.562606 1.535154 0.000000 16 C 5.462907 2.976896 2.526364 1.506948 2.481667 17 C 7.239500 4.809310 4.825181 3.916769 4.664920 18 C 6.687088 4.391050 4.274784 3.672813 4.350946 19 C 10.359488 8.947333 8.921838 8.919602 9.278042 20 C 7.392632 5.362188 5.284578 4.937101 5.489410 21 C 8.369196 6.395323 6.521597 6.142878 6.775365 22 C 9.241742 7.469131 7.585669 7.340097 7.892983 23 C 9.243399 7.657774 7.619667 7.538491 7.943021 24 C 8.369099 6.821560 6.595808 6.599886 6.886339 25 C 7.401376 5.630711 5.344787 5.240326 5.575444 26 C 3.313427 2.515639 1.525462 2.537342 2.997906 27 C 3.740125 3.584095 2.536407 3.621032 3.662574 28 C 4.397392 4.719193 3.806082 4.763612 4.651693 29 C 4.696387 5.076713 4.348454 5.118537 5.091569 30 C 4.358238 4.386368 3.844264 4.417069 4.633861 31 C 3.668090 3.103793 2.557271 3.122689 3.614675 32 H 3.131557 4.464276 5.221887 6.638350 7.639450 33 H 1.080373 2.860420 3.598934 4.874859 5.922964 34 H 4.404446 2.664619 1.930536 2.481078 3.076197 35 H 4.909192 2.737897 2.163811 1.091708 2.153264 36 H 8.162331 5.770458 5.884724 4.952552 5.661421 37 H 8.609460 6.547581 6.810313 6.305185 7.047565 38 H 10.073401 8.327018 8.544635 8.268867 8.870016 39 H 8.619352 7.278104 6.937761 7.076269 7.229445 40 H 6.861570 5.149876 4.633797 4.619389 4.805041 41 H 4.036899 3.830743 2.733549 3.865122 3.816581 42 H 5.526399 6.123676 5.431264 6.168389 6.054332 43 H 4.998186 5.062704 4.689753 5.088636 5.344589 44 H 2.719630 1.089644 2.184942 2.812687 4.224804 45 H 3.297444 1.089273 2.176718 2.737931 4.183664 46 H 6.080923 4.222875 2.784298 2.169418 1.091289 47 H 6.848292 4.710607 3.511980 2.171149 1.091836 48 H 5.884177 4.244411 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717526 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542485 4.933608 3.763208 2.452063 2.418972 25 C 4.161136 3.753897 2.487174 3.717287 1.398358 26 C 3.869690 6.254431 5.761674 10.287679 6.766971 27 C 4.877199 7.243037 6.561267 10.529265 7.377179 28 C 6.126729 8.530430 7.909936 11.864807 8.754482 29 C 6.576021 8.989379 8.553698 12.909110 9.548790 30 C 5.870222 8.219314 7.962841 12.722162 9.092854 31 C 4.531565 6.861894 6.611889 11.478677 7.764393 32 H 6.787047 7.986885 7.085077 8.883139 7.166511 33 H 5.739713 7.646878 7.230622 11.274826 8.085915 34 H 2.439528 4.188751 3.174148 7.093998 3.779775 35 H 2.120371 4.267240 4.332029 9.797809 5.703126 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820154 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644079 2.673056 3.401434 39 H 6.184584 5.870661 4.631904 2.673274 3.401518 40 H 3.784776 4.022194 2.686915 4.590047 2.148123 41 H 4.899599 7.145159 6.289966 9.773820 6.919525 42 H 7.639159 10.054637 9.629209 13.927023 10.618567 43 H 6.511068 8.775834 8.659598 13.610887 9.864582 44 H 3.387173 5.160361 5.010086 9.858241 6.122555 45 H 2.569934 3.956527 3.547395 8.105343 4.479153 46 H 2.769310 4.791200 4.198054 8.597467 5.102135 47 H 2.685090 4.464660 4.392289 9.448408 5.588376 48 H 3.436943 5.698697 5.407172 10.257798 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070351 9.025219 7.924635 6.718100 27 C 8.701730 9.608522 9.365062 8.151014 7.068811 28 C 10.081830 10.989909 10.723910 9.488890 8.429769 29 C 10.838669 11.845702 11.705921 10.526266 9.386613 30 C 10.316416 11.422373 11.444659 10.359949 9.132587 31 C 8.962953 10.091705 10.173509 9.140085 7.882059 32 H 7.934916 8.373540 8.096510 7.338393 6.842564 33 H 9.088288 10.046621 10.107668 9.217866 8.169287 34 H 5.104249 5.995072 5.838659 4.726257 3.538406 35 H 6.797001 8.065393 8.393759 7.543023 6.170854 36 H 2.929265 4.246325 5.260328 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262987 9.055532 8.680465 7.413502 6.432199 42 H 11.915368 12.911654 12.743475 11.543383 10.425193 43 H 11.040862 12.198900 12.304739 11.266690 10.006835 44 H 7.076350 8.228525 8.539479 7.771636 6.543214 45 H 5.409790 6.502830 6.797601 6.086017 4.904855 46 H 6.455243 7.445026 7.325405 6.172437 4.940723 47 H 6.782801 7.941795 8.097664 7.136157 5.822028 48 H 7.837340 8.942460 8.944991 7.838106 6.554943 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389470 1.382171 32 H 5.625056 5.611891 6.428141 7.187746 7.198977 33 H 3.166885 3.691591 4.096262 4.084706 3.606290 34 H 3.200383 3.617376 4.999690 5.880588 5.636048 35 H 2.762823 4.037547 4.989293 5.046452 4.094400 36 H 7.309003 8.318708 9.600884 10.029844 9.215975 37 H 8.331266 9.142044 10.507934 11.150874 10.504457 38 H 10.045624 10.629557 12.012702 12.838469 12.368653 39 H 8.148528 8.190928 9.476231 10.606160 10.581238 40 H 5.904578 6.138627 7.477506 8.484019 8.322433 41 H 2.145799 1.081263 2.143826 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988574 4.921037 4.976224 4.040809 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319623 3.649005 4.727621 5.433278 5.217079 47 H 4.007771 4.724208 5.633686 5.956775 5.404696 48 H 2.671905 3.194780 3.927230 4.236240 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026255 4.983545 0.000000 35 H 2.828097 7.126634 4.779189 3.483166 0.000000 36 H 7.861210 8.798029 8.573864 5.229442 5.211595 37 H 9.129055 8.396047 9.261347 5.632006 6.806409 38 H 11.022545 9.126290 10.880908 7.017265 8.931428 39 H 9.437216 7.384799 9.494919 5.012468 8.081793 40 H 7.130500 6.481821 7.592158 2.756260 5.633059 41 H 3.363428 5.278306 4.255420 3.182957 4.521414 42 H 3.383810 7.965863 4.849044 6.933386 6.052603 43 H 2.132516 7.984652 4.102601 6.554029 4.562912 44 H 2.800502 5.158917 2.676934 3.644974 2.560708 45 H 4.099158 4.603030 3.783538 2.559551 3.028951 46 H 4.242051 7.415977 6.260361 2.653102 3.060131 47 H 4.428564 8.596701 6.840276 3.880986 2.513986 48 H 3.069153 7.887761 5.750825 3.754162 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221108 8.814568 10.098932 7.350794 5.456052 42 H 11.091105 12.233124 13.909614 11.582254 9.502334 43 H 9.723656 11.145103 13.113316 11.540795 9.239040 44 H 6.056019 7.086915 9.032284 8.286562 6.107753 45 H 4.864991 5.513109 7.318601 6.655869 4.598860 46 H 5.798723 6.885361 8.468954 6.399746 4.062021 47 H 5.351597 6.963102 8.869853 7.555883 5.164827 48 H 6.691849 8.110830 9.929644 8.105760 5.719995 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975349 4.514470 0.000000 45 H 4.571332 7.187100 6.069807 1.770076 0.000000 46 H 3.490857 6.386945 6.050406 4.763258 4.411898 47 H 4.893537 6.869829 5.982834 4.908566 4.829300 48 H 3.558071 5.131256 4.544433 4.417564 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457223695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000022 -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2600 479. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 0.000000751 0.000000260 2 9 0.000000173 0.000001176 0.000000692 3 9 -0.000000585 0.000000438 0.000000036 4 8 -0.000000254 0.000000167 -0.000000217 5 7 0.000000660 -0.000000655 0.000000506 6 7 0.000000653 -0.000000550 0.000000061 7 7 0.000001102 -0.000000666 0.000000524 8 7 -0.000000022 -0.000000194 -0.000000143 9 7 -0.000000401 -0.000002225 -0.000001111 10 6 0.000001058 -0.000000556 0.000000246 11 6 0.000001031 0.000000113 0.000000472 12 6 0.000000575 0.000000613 0.000000434 13 6 0.000000197 0.000000032 0.000000374 14 6 -0.000000243 0.000000633 0.000000064 15 6 -0.000000684 0.000000728 -0.000000133 16 6 -0.000000486 0.000000779 0.000000194 17 6 0.000000016 0.000000376 0.000000139 18 6 -0.000000222 -0.000000040 -0.000000171 19 6 -0.000000545 -0.000001690 -0.000001092 20 6 -0.000000222 -0.000000518 -0.000000410 21 6 -0.000000047 -0.000000677 -0.000000208 22 6 -0.000000251 -0.000001050 -0.000000492 23 6 -0.000000250 -0.000001420 -0.000000775 24 6 -0.000000498 -0.000001215 -0.000000821 25 6 -0.000000406 -0.000000796 -0.000000586 26 6 0.000000118 0.000000542 0.000000183 27 6 -0.000000341 0.000000399 0.000000165 28 6 0.000000053 0.000000563 -0.000000205 29 6 -0.000000114 0.000000917 0.000000491 30 6 0.000000057 0.000001166 0.000000581 31 6 0.000000339 0.000000940 0.000000291 32 1 0.000001010 -0.000001227 0.000000161 33 1 0.000000944 0.000000168 0.000000635 34 1 -0.000000146 -0.000000151 -0.000000152 35 1 -0.000000014 0.000000881 0.000000424 36 1 -0.000000054 0.000000266 0.000000071 37 1 0.000000100 -0.000000479 -0.000000149 38 1 -0.000000027 -0.000001234 -0.000000532 39 1 -0.000000654 -0.000001409 -0.000000978 40 1 -0.000000541 -0.000000650 -0.000000585 41 1 -0.000000297 0.000000057 -0.000000098 42 1 -0.000000059 0.000001100 0.000000382 43 1 0.000000263 0.000001444 0.000000755 44 1 0.000000696 0.000000414 0.000000710 45 1 0.000000538 0.000000017 0.000000299 46 1 -0.000000786 0.000000583 -0.000000255 47 1 -0.000000758 0.000001103 -0.000000052 48 1 -0.000000678 0.000001034 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000069 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 19 117 DE= 5.00D-12 DEPred=-1.77D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00275 0.00285 0.00296 0.00451 0.00686 Eigenvalues --- 0.00868 0.01042 0.01304 0.01605 0.01659 Eigenvalues --- 0.01851 0.01966 0.02100 0.02126 0.02135 Eigenvalues --- 0.02178 0.02189 0.02222 0.02230 0.02236 Eigenvalues --- 0.02238 0.02244 0.02265 0.02274 0.02287 Eigenvalues --- 0.02298 0.02306 0.02324 0.02356 0.02489 Eigenvalues --- 0.02522 0.02868 0.03075 0.03367 0.04398 Eigenvalues --- 0.04779 0.04869 0.05221 0.05431 0.05545 Eigenvalues --- 0.05611 0.06003 0.06661 0.07103 0.07439 Eigenvalues --- 0.07764 0.08424 0.08571 0.09591 0.12718 Eigenvalues --- 0.15356 0.15552 0.15857 0.15970 0.15983 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16016 Eigenvalues --- 0.16024 0.16112 0.16239 0.17294 0.17963 Eigenvalues --- 0.18918 0.19411 0.21605 0.22023 0.22144 Eigenvalues --- 0.22863 0.23032 0.23243 0.23424 0.23729 Eigenvalues --- 0.24130 0.24540 0.24839 0.24984 0.25007 Eigenvalues --- 0.25142 0.25328 0.25796 0.26710 0.27180 Eigenvalues --- 0.28296 0.29330 0.29472 0.30392 0.31094 Eigenvalues --- 0.33034 0.33417 0.33681 0.34531 0.34657 Eigenvalues --- 0.34704 0.34937 0.34983 0.35206 0.35488 Eigenvalues --- 0.35538 0.35572 0.35603 0.35621 0.35725 Eigenvalues --- 0.35940 0.36018 0.36115 0.36219 0.37407 Eigenvalues --- 0.39007 0.40531 0.41023 0.42762 0.42914 Eigenvalues --- 0.43410 0.45242 0.45971 0.46110 0.46697 Eigenvalues --- 0.47231 0.47365 0.47467 0.47890 0.48102 Eigenvalues --- 0.48613 0.48766 0.50069 0.51431 0.52651 Eigenvalues --- 0.52959 0.53342 0.54371 0.55922 0.59975 Eigenvalues --- 0.65009 0.66653 1.30977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.26247933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74773238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000032 0.000004 NO Predicted change in Energy=-2.266412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926446 6.673984 2 9 0 -1.988323 10.819620 2.821633 3 9 0 2.368687 9.374720 -0.053925 4 8 0 1.084357 8.418114 4.470995 5 7 0 1.125699 11.198083 5.088919 6 7 0 2.144348 10.918943 5.933746 7 7 0 2.700512 12.625103 4.565931 8 7 0 -0.492538 7.381479 6.490038 9 7 0 3.769650 4.254603 11.989590 10 6 0 3.060439 11.797944 5.581534 11 6 0 1.478422 12.214593 4.284372 12 6 0 -0.101723 10.427984 5.116296 13 6 0 -0.055008 9.191336 4.180185 14 6 0 -1.351362 8.339597 4.374188 15 6 0 -1.369569 7.118395 3.444117 16 6 0 -1.478639 7.879729 5.803598 17 6 0 -2.193961 7.228446 8.034304 18 6 0 -0.874668 7.012500 7.765517 19 6 0 2.985520 4.722291 11.278227 20 6 0 0.120904 6.429461 8.682174 21 6 0 -0.114477 6.371066 10.060128 22 6 0 0.818271 5.809761 10.914034 23 6 0 2.013888 5.301527 10.396977 24 6 0 2.264314 5.361403 9.023452 25 6 0 1.322295 5.921885 8.177763 26 6 0 0.070369 9.649150 2.730454 27 6 0 1.179534 9.294248 1.966891 28 6 0 1.284292 9.733448 0.659014 29 6 0 0.321846 10.524092 0.058197 30 6 0 -0.789952 10.885371 0.808469 31 6 0 -0.892052 10.445700 2.114862 32 1 0 4.019553 11.849451 6.077684 33 1 0 0.822140 12.620287 3.528123 34 1 0 0.911354 7.972163 5.323312 35 1 0 -2.207662 8.975387 4.141060 36 1 0 -2.744237 7.002596 8.934901 37 1 0 -1.027524 6.781829 10.475321 38 1 0 0.628963 5.770615 11.980288 39 1 0 3.191488 4.967107 8.624166 40 1 0 1.510938 5.962890 7.112287 41 1 0 1.954253 8.676504 2.399708 42 1 0 0.442371 10.846411 -0.968792 43 1 0 -1.578162 11.502483 0.394371 44 1 0 -0.929902 11.080880 4.842122 45 1 0 -0.239443 10.104760 6.147351 46 1 0 -0.487769 6.499156 3.616984 47 1 0 -2.260844 6.514986 3.627512 48 1 0 -1.377752 7.428463 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647502 4.234263 4.799948 0.000000 5 N 5.482521 3.870523 5.596295 2.848116 0.000000 6 N 5.978587 5.174367 6.187661 3.085022 1.352516 7 N 7.666097 5.318601 5.658460 4.507740 2.188592 8 N 2.551342 5.245511 7.415057 2.763647 4.375877 9 N 9.341927 12.661167 13.161480 9.004160 10.140102 10 C 7.255834 5.836452 6.173243 4.069576 2.084640 11 C 6.630230 4.012963 5.261014 3.821435 1.343503 12 C 4.118035 2.996350 5.826103 2.421317 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875238 2.438906 3.849366 15 C 3.697660 3.803867 5.594806 2.960659 5.057231 16 C 1.734487 4.218394 7.165716 2.938475 4.278413 17 C 1.718345 6.333305 9.531196 4.985965 5.954280 18 C 2.539999 6.338484 8.788806 4.082573 5.355815 19 C 8.187285 11.551212 12.265531 7.975709 9.148899 20 C 3.984752 7.620254 9.489284 4.755734 6.054821 21 C 4.699585 8.700388 10.838917 6.071740 7.039252 22 C 6.072198 9.922833 11.636531 6.956080 7.941064 23 C 6.758094 10.190823 11.222217 6.759764 7.983341 24 C 6.291536 9.291911 9.925542 5.608979 7.130487 25 C 4.977337 7.977225 8.987641 4.475254 6.117015 26 C 5.273795 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836244 3.613972 2.350146 4.948672 5.138931 30 C 6.924445 2.343768 3.605937 4.797342 4.699974 31 C 5.611084 1.356890 4.059933 3.683567 3.671841 32 H 8.044508 6.910644 6.815151 4.792796 3.126713 33 H 6.809639 3.411778 5.075094 4.314628 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241519 35 H 2.847756 2.278199 6.220959 3.355115 4.117051 36 H 2.453565 7.246593 10.609805 6.048824 6.882594 37 H 4.423285 8.706654 11.363201 6.571864 7.290610 38 H 6.768760 10.780704 12.682212 7.975344 8.786076 39 H 7.115193 9.734050 9.767974 5.796402 7.455905 40 H 4.919354 7.364942 7.983164 3.631325 5.625805 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106265 43 H 7.360821 2.554630 4.506213 5.763783 5.426076 44 H 4.183504 2.295841 6.145156 3.359359 2.073677 45 H 3.538813 3.824919 6.766914 2.721651 2.044320 46 H 4.193407 4.642268 5.468435 2.623608 5.181678 47 H 3.433339 4.387890 6.569902 3.940016 5.961189 48 H 4.592854 3.471641 4.882128 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447053 6.433766 0.000000 9 N 9.150316 11.239174 7.628150 0.000000 10 C 1.317543 1.358377 5.740575 9.923113 0.000000 11 C 2.200591 1.319582 5.666449 11.312893 2.087823 12 C 2.440102 3.603159 3.364684 10.017002 3.477428 13 C 3.301025 4.419553 2.966890 9.999307 4.296999 14 C 4.615759 5.900848 2.476367 10.045213 5.734269 15 C 5.743695 6.938866 3.180571 10.374874 6.789087 16 C 4.730729 6.443267 1.300711 8.885526 6.000413 17 C 6.070670 8.069038 2.302828 7.749367 7.382758 18 C 5.265941 7.383804 1.381671 6.857002 6.569271 19 C 8.226150 10.372588 6.488059 1.157424 9.084206 20 C 5.639471 7.872979 2.467409 5.383526 6.861155 21 C 6.543127 8.787682 3.729532 4.825835 7.719386 22 C 7.257099 9.502111 4.874449 3.505135 8.325936 23 C 7.175849 9.386549 5.086506 2.591364 8.153968 24 C 6.359790 8.533528 4.254307 3.505570 7.342321 25 C 5.539131 7.738083 2.876186 4.826946 6.655045 26 C 4.021795 4.375263 4.426474 11.336552 4.656876 27 C 4.393909 4.490321 5.187810 11.513524 4.782462 28 C 5.474293 5.062742 6.533738 12.828745 5.625659 29 C 6.164373 5.512891 7.204709 13.912297 6.295224 30 C 5.905904 5.415582 6.681763 13.775868 6.200036 31 C 4.901792 4.864571 5.356420 12.552746 5.428496 32 H 2.098323 2.151024 6.363315 9.627814 1.081073 33 H 3.229524 2.146008 6.160067 12.258422 3.146860 34 H 3.252139 5.042277 1.918613 8.150422 4.395662 35 H 5.092261 6.131159 3.316609 10.936795 6.147739 36 H 6.945716 8.963580 3.345303 7.701514 8.242251 37 H 6.913927 9.108402 4.065497 5.629633 8.113076 38 H 8.084698 10.307667 5.830565 3.487448 9.120572 39 H 6.615074 8.680739 4.894460 3.488268 7.478978 40 H 5.133481 7.230774 2.532490 5.639868 6.228324 41 H 4.189760 4.565179 4.939097 10.715163 4.592499 42 H 7.109642 6.236674 8.277316 14.914502 7.118038 43 H 6.699423 6.080234 7.437635 14.682642 6.964953 44 H 3.266325 3.954846 4.073387 10.943955 4.121132 45 H 2.528038 4.182864 2.756402 9.188521 3.751832 46 H 5.641803 6.970858 3.005488 9.657338 6.672810 47 H 6.642233 7.926488 3.474446 10.554646 7.748800 48 H 6.090224 6.952529 4.187051 11.338855 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898162 3.918801 2.562606 1.535154 0.000000 16 C 5.462902 2.976892 2.526362 1.506948 2.481668 17 C 7.239478 4.809290 4.825172 3.916769 4.664928 18 C 6.687090 4.391053 4.274783 3.672811 4.350936 19 C 10.359534 8.947368 8.921848 8.919597 9.278006 20 C 7.392650 5.362204 5.284581 4.937098 5.489389 21 C 8.369200 6.395329 6.521594 6.142876 6.775350 22 C 9.241758 7.469146 7.585670 7.340093 7.892961 23 C 9.243438 7.657804 7.619675 7.538486 7.942988 24 C 8.369153 6.821602 6.595823 6.599880 6.886299 25 C 7.401421 5.630749 5.344801 5.240320 5.575408 26 C 3.313423 2.515640 1.525462 2.537343 2.997908 27 C 3.740115 3.584094 2.536407 3.621032 3.662575 28 C 4.397384 4.719193 3.806082 4.763613 4.651696 29 C 4.696383 5.076713 4.348454 5.118537 5.091572 30 C 4.358239 4.386370 3.844265 4.417069 4.633865 31 C 3.668092 3.103795 2.557271 3.122690 3.614679 32 H 3.131557 4.464275 5.221890 6.638351 7.639451 33 H 1.080373 2.860421 3.598927 4.874858 5.922960 34 H 4.404449 2.664627 1.930538 2.481074 3.076184 35 H 4.909196 2.737902 2.163812 1.091708 2.153264 36 H 8.162302 5.770434 5.884713 4.952552 5.661434 37 H 8.609445 6.547572 6.810304 6.305183 7.047560 38 H 10.073408 8.327026 8.544632 8.268864 8.869998 39 H 8.619423 7.278157 6.937781 7.076263 7.229398 40 H 6.861629 5.149925 4.633818 4.619382 4.804996 41 H 4.036885 3.830740 2.733548 3.865122 3.816581 42 H 5.526396 6.123677 5.431264 6.168389 6.054336 43 H 4.998191 5.062706 4.689753 5.088637 5.344594 44 H 2.719635 1.089644 2.184943 2.812690 4.224809 45 H 3.297445 1.089273 2.176718 2.737933 4.183663 46 H 6.080915 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761673 10.287684 6.766973 27 C 4.877199 7.243032 6.561264 10.529262 7.377176 28 C 6.126728 8.530427 7.909933 11.864803 8.754478 29 C 6.576019 8.989375 8.553696 12.909110 9.548789 30 C 5.870221 8.219309 7.962841 12.722169 9.092856 31 C 4.531564 6.861887 6.611889 11.478686 7.764396 32 H 6.787042 7.986852 7.085074 8.883202 7.166528 33 H 5.739709 7.646861 7.230625 11.274868 8.085932 34 H 2.439526 4.188745 3.174145 7.094001 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686914 4.590047 2.148123 41 H 4.899598 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054633 9.629206 13.927021 10.618565 43 H 6.511066 8.775829 8.659598 13.610896 9.864586 44 H 3.387170 5.160341 5.010090 9.858277 6.122572 45 H 2.569930 3.956503 3.547399 8.105383 4.479174 46 H 2.769311 4.791208 4.198040 8.597420 5.102107 47 H 2.685092 4.464675 4.392276 9.448361 5.588349 48 H 3.436944 5.698705 5.407163 10.257762 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031446 9.070350 9.025224 7.924644 6.718109 27 C 8.701722 9.608514 9.365059 8.151017 7.068815 28 C 10.081821 10.989901 10.723906 9.488890 8.429771 29 C 10.838664 11.845698 11.705920 10.526269 9.386616 30 C 10.316416 11.422375 11.444664 10.359957 9.132594 31 C 8.962954 10.091708 10.173517 9.140096 7.882069 32 H 7.934909 8.373550 8.096560 7.338473 6.842629 33 H 9.088295 10.046639 10.107703 9.217912 8.169326 34 H 5.104241 5.995067 5.838661 4.726268 3.538418 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929267 4.246327 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055518 8.680457 7.413502 6.432201 42 H 11.915363 12.911649 12.743473 11.543384 10.425194 43 H 11.040864 12.198905 12.304747 11.266700 10.006843 44 H 7.076359 8.228543 8.539510 7.771677 6.543250 45 H 5.409798 6.502849 6.797637 6.086065 4.904899 46 H 6.455220 7.444995 7.325362 6.172386 4.940676 47 H 6.782784 7.941769 8.097622 7.136104 5.821978 48 H 7.837325 8.942439 8.944959 7.838067 6.554908 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611898 6.428150 7.187757 7.198988 33 H 3.166874 3.691572 4.096243 4.084693 3.606285 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989292 5.046451 4.094399 36 H 7.308995 8.318703 9.600880 10.029839 9.215968 37 H 8.331258 9.142031 10.507922 11.150865 10.504453 38 H 10.045620 10.629546 12.012690 12.838462 12.368654 39 H 8.148542 8.190936 9.476236 10.606166 10.581249 40 H 5.904592 6.138638 7.477513 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423660 46 H 3.319625 3.649006 4.727624 5.433282 5.217083 47 H 4.007773 4.724210 5.633690 5.956780 5.404701 48 H 2.671908 3.194782 3.927233 4.236245 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434502 5.026265 4.983544 0.000000 35 H 2.828096 7.126638 4.779193 3.483165 0.000000 36 H 7.861202 8.797986 8.573840 5.229435 5.211596 37 H 9.129052 8.396010 9.261339 5.631993 6.806415 38 H 11.022547 9.126285 10.880919 7.017257 8.931433 39 H 9.437231 7.384911 9.494979 5.012486 8.081792 40 H 7.130513 6.481909 7.592207 2.756286 5.633056 41 H 3.363428 5.278310 4.255399 3.182953 4.521413 42 H 3.383810 7.965874 4.849031 6.933384 6.052602 43 H 2.132516 7.984664 4.102601 6.554029 4.562911 44 H 2.800506 5.158917 2.676941 3.644981 2.560715 45 H 4.099160 4.603026 3.783542 2.559559 3.028957 46 H 4.242055 7.415973 6.260351 2.653084 3.060131 47 H 4.428568 8.596700 6.840275 3.880972 2.513987 48 H 3.069159 7.887765 5.750822 3.754150 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814551 10.098915 7.350799 5.456063 42 H 11.091100 12.233116 13.909607 11.582258 9.502339 43 H 9.723649 11.145103 13.113320 11.540807 9.239049 44 H 6.055993 7.086910 9.032297 8.286611 6.107796 45 H 4.864961 5.513099 7.318612 6.655927 4.598915 46 H 5.798736 6.885349 8.468927 6.399686 4.061965 47 H 5.351618 6.963101 8.869833 7.555819 5.164766 48 H 6.691861 8.110826 9.929627 8.105714 5.719953 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975352 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490856 6.386949 6.050410 4.763259 4.411894 47 H 4.893537 6.869834 5.982840 4.908572 4.829299 48 H 3.558071 5.131261 4.544440 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455218620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000033 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1282 220. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000206 0.000000713 0.000000290 2 9 0.000000504 0.000001099 0.000000642 3 9 -0.000000369 0.000000364 -0.000000123 4 8 -0.000000098 -0.000000059 -0.000000165 5 7 0.000000994 -0.000000083 0.000000499 6 7 0.000000635 -0.000000753 -0.000000065 7 7 0.000001143 -0.000000465 0.000000393 8 7 -0.000000311 0.000000246 0.000000067 9 7 -0.000000385 -0.000002174 -0.000001068 10 6 0.000000916 -0.000000809 0.000000364 11 6 0.000000686 -0.000000248 0.000000601 12 6 0.000000633 0.000000306 0.000000437 13 6 -0.000000080 0.000000312 0.000000151 14 6 -0.000000127 0.000000825 0.000000120 15 6 -0.000000691 0.000000869 -0.000000036 16 6 0.000000145 0.000000208 0.000000218 17 6 -0.000000076 0.000000190 0.000000119 18 6 -0.000000056 -0.000000013 -0.000000420 19 6 -0.000000671 -0.000001664 -0.000001230 20 6 -0.000000281 -0.000000495 -0.000000310 21 6 -0.000000120 -0.000000708 -0.000000328 22 6 -0.000000079 -0.000001160 -0.000000559 23 6 -0.000000189 -0.000001435 -0.000000747 24 6 -0.000000472 -0.000001178 -0.000000624 25 6 -0.000000418 -0.000000738 -0.000000582 26 6 0.000000061 0.000000548 0.000000175 27 6 -0.000000155 0.000000343 -0.000000007 28 6 -0.000000257 0.000000556 0.000000167 29 6 -0.000000018 0.000000957 0.000000310 30 6 0.000000143 0.000001164 0.000000576 31 6 -0.000000086 0.000001022 0.000000597 32 1 0.000001081 -0.000001187 0.000000152 33 1 0.000000967 0.000000240 0.000000674 34 1 -0.000000249 -0.000000166 -0.000000106 35 1 -0.000000009 0.000001023 0.000000352 36 1 -0.000000059 0.000000270 0.000000102 37 1 0.000000081 -0.000000541 -0.000000149 38 1 -0.000000053 -0.000001263 -0.000000513 39 1 -0.000000667 -0.000001333 -0.000000968 40 1 -0.000000537 -0.000000616 -0.000000580 41 1 -0.000000339 0.000000064 -0.000000185 42 1 -0.000000085 0.000001116 0.000000388 43 1 0.000000276 0.000001473 0.000000762 44 1 0.000000650 0.000000461 0.000000566 45 1 0.000000497 0.000000037 0.000000352 46 1 -0.000000783 0.000000550 -0.000000245 47 1 -0.000000806 0.000001082 -0.000000047 48 1 -0.000000681 0.000001051 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002174 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 0.000000450 RMS 0.000000094 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= -1.86D-11 DEPred=-2.27D-11 R= 8.23D-01 Trust test= 8.23D-01 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00279 0.00288 0.00351 0.00451 0.00737 Eigenvalues --- 0.00868 0.01042 0.01300 0.01642 0.01670 Eigenvalues --- 0.01854 0.01963 0.02097 0.02126 0.02133 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02237 Eigenvalues --- 0.02238 0.02241 0.02264 0.02272 0.02284 Eigenvalues --- 0.02298 0.02308 0.02339 0.02371 0.02495 Eigenvalues --- 0.02526 0.02853 0.03018 0.03342 0.04384 Eigenvalues --- 0.04774 0.04884 0.05211 0.05418 0.05544 Eigenvalues --- 0.05612 0.06005 0.06656 0.07104 0.07633 Eigenvalues --- 0.07718 0.08349 0.08543 0.09600 0.12734 Eigenvalues --- 0.15291 0.15423 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16109 0.16237 0.17290 0.17899 Eigenvalues --- 0.18849 0.19404 0.21638 0.22012 0.22049 Eigenvalues --- 0.22955 0.23126 0.23217 0.23432 0.23733 Eigenvalues --- 0.24134 0.24592 0.24865 0.24992 0.25009 Eigenvalues --- 0.25179 0.25309 0.25796 0.26516 0.27169 Eigenvalues --- 0.28297 0.29291 0.29472 0.30370 0.31095 Eigenvalues --- 0.33033 0.33241 0.33666 0.34513 0.34658 Eigenvalues --- 0.34702 0.34866 0.34981 0.35136 0.35488 Eigenvalues --- 0.35532 0.35571 0.35601 0.35618 0.35721 Eigenvalues --- 0.35907 0.36013 0.36105 0.36221 0.37399 Eigenvalues --- 0.38798 0.40526 0.41051 0.42724 0.42888 Eigenvalues --- 0.43413 0.45242 0.45867 0.46112 0.46697 Eigenvalues --- 0.47044 0.47322 0.47467 0.47888 0.48059 Eigenvalues --- 0.48612 0.48722 0.49746 0.51418 0.52588 Eigenvalues --- 0.52991 0.53318 0.54289 0.55916 0.59954 Eigenvalues --- 0.65011 0.66635 1.30982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.96294347D-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= 2.78873776D-03 Quartic linear search produced a step of -0.28156. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 -0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 -0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A68 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 -0.00000 0.00000 2.09977 A77 2.12211 0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 -0.00000 0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 -0.00000 0.00001 0.00000 1.27260 D6 -0.83468 -0.00000 -0.00000 0.00001 0.00000 -0.83468 D7 -2.93359 0.00000 -0.00000 0.00001 0.00000 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 -0.00000 -0.00000 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D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000016 0.000004 NO Predicted change in Energy=-1.382515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926458 6.673988 2 9 0 -1.988318 10.819627 2.821639 3 9 0 2.368678 9.374712 -0.053932 4 8 0 1.084360 8.418113 4.470993 5 7 0 1.125704 11.198086 5.088913 6 7 0 2.144365 10.918941 5.933724 7 7 0 2.700506 12.625114 4.565918 8 7 0 -0.492538 7.381478 6.490041 9 7 0 3.769642 4.254598 11.989597 10 6 0 3.060449 11.797947 5.581508 11 6 0 1.478414 12.214603 4.284370 12 6 0 -0.101716 10.427984 5.116298 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351359 8.339598 4.374190 15 6 0 -1.369563 7.118393 3.444122 16 6 0 -1.478636 7.879733 5.803601 17 6 0 -2.193961 7.228453 8.034307 18 6 0 -0.874669 7.012501 7.765520 19 6 0 2.985513 4.722286 11.278232 20 6 0 0.120901 6.429459 8.682177 21 6 0 -0.114492 6.371041 10.060128 22 6 0 0.818255 5.809734 10.914034 23 6 0 2.013883 5.301523 10.396982 24 6 0 2.264321 5.361421 9.023460 25 6 0 1.322303 5.921904 8.177770 26 6 0 0.070370 9.649150 2.730454 27 6 0 1.179531 9.294245 1.966888 28 6 0 1.284286 9.733443 0.659011 29 6 0 0.321841 10.524091 0.058196 30 6 0 -0.789953 10.885374 0.808471 31 6 0 -0.892051 10.445704 2.114864 32 1 0 4.019570 11.849452 6.077646 33 1 0 0.822121 12.620302 3.528134 34 1 0 0.911356 7.972159 5.323308 35 1 0 -2.207659 8.975385 4.141058 36 1 0 -2.744239 7.002606 8.934903 37 1 0 -1.027548 6.781786 10.475319 38 1 0 0.628936 5.770570 11.980286 39 1 0 3.191503 4.967143 8.624177 40 1 0 1.510956 5.962926 7.112296 41 1 0 1.954250 8.676498 2.399703 42 1 0 0.442364 10.846409 -0.968793 43 1 0 -1.578163 11.502488 0.394376 44 1 0 -0.929897 11.080878 4.842130 45 1 0 -0.239429 10.104758 6.147354 46 1 0 -0.487762 6.499156 3.616992 47 1 0 -2.260836 6.514983 3.627519 48 1 0 -1.377745 7.428458 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715012 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482520 3.870516 5.596296 2.848119 0.000000 6 N 5.978595 5.174360 6.187648 3.085017 1.352516 7 N 7.666095 5.318587 5.658466 4.507749 2.188592 8 N 2.551342 5.245512 7.415060 2.763651 4.375884 9 N 9.341927 12.661167 13.161492 9.004166 10.140112 10 C 7.255839 5.836440 6.173233 4.069576 2.084640 11 C 6.630223 4.012950 5.261028 3.821445 1.343503 12 C 4.118031 2.996350 5.826106 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994441 5.875236 2.438905 3.849366 15 C 3.697662 3.803876 5.594801 2.960654 5.057231 16 C 1.734487 4.218394 7.165715 2.938476 4.278414 17 C 1.718345 6.333303 9.531197 4.985968 5.954284 18 C 2.539999 6.338484 8.788809 4.082578 5.355822 19 C 8.187285 11.551213 12.265541 7.975714 9.148909 20 C 3.984752 7.620255 9.489290 4.755740 6.054831 21 C 4.699583 8.700395 10.838930 6.071753 7.039278 22 C 6.072197 9.922839 11.636544 6.956093 7.941089 23 C 6.758095 10.190824 11.222226 6.759770 7.983352 24 C 6.291537 9.291906 9.925545 5.608977 7.130481 25 C 4.977339 7.977219 8.987641 4.475250 6.117007 26 C 5.273793 2.369921 3.620821 2.360742 3.012517 27 C 6.427624 3.618378 2.346115 2.654658 3.657123 28 C 7.590384 4.070221 1.346432 4.037484 4.668443 29 C 7.836240 3.613972 2.350146 4.948672 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699969 31 C 5.611080 1.356890 4.059933 3.683567 3.671835 32 H 8.044517 6.910632 6.815133 4.792794 3.126712 33 H 6.809625 3.411764 5.075124 4.314643 2.133282 34 H 4.117652 4.772267 5.745054 0.977366 3.241525 35 H 2.847755 2.278202 6.220954 3.355115 4.117054 36 H 2.453565 7.246590 10.609805 6.048828 6.882597 37 H 4.423282 8.706666 11.363218 6.571882 7.290649 38 H 6.768757 10.780714 12.682229 7.975360 8.786110 39 H 7.115195 9.734041 9.767972 5.796394 7.455888 40 H 4.919358 7.364930 7.983157 3.631309 5.625779 41 H 6.569712 4.507202 2.584488 2.261353 3.778458 42 H 8.867833 4.502923 2.591051 5.991666 6.106262 43 H 7.360816 2.554630 4.506214 5.763784 5.426069 44 H 4.183492 2.295842 6.145163 3.359359 2.073677 45 H 3.538812 3.824922 6.766914 2.721648 2.044321 46 H 4.193410 4.642276 5.468432 2.623601 5.181676 47 H 3.433343 4.387900 6.569896 3.940011 5.961189 48 H 4.592856 3.471654 4.882121 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150333 11.239200 7.628150 0.000000 10 C 1.317543 1.358377 5.740588 9.923139 0.000000 11 C 2.200591 1.319583 5.666456 11.312910 2.087823 12 C 2.440103 3.603158 3.364685 10.017003 3.477428 13 C 3.301021 4.419554 2.966892 9.999311 4.296997 14 C 4.615760 5.900849 2.476367 10.045213 5.734269 15 C 5.743689 6.938866 3.180567 10.374868 6.789083 16 C 4.730735 6.443270 1.300710 8.885526 6.000419 17 C 6.070685 8.069045 2.302828 7.749367 7.382772 18 C 5.265957 7.383817 1.381671 6.857002 6.569289 19 C 8.226167 10.372612 6.488059 1.157424 9.084232 20 C 5.639489 7.872998 2.467409 5.383526 6.861177 21 C 6.543168 8.787719 3.729535 4.825834 7.719431 22 C 7.257138 9.502150 4.874451 3.505135 8.325982 23 C 7.175868 9.386573 5.086506 2.591364 8.153994 24 C 6.359786 8.533532 4.254305 3.505570 7.342324 25 C 5.539124 7.738084 2.876183 4.826946 6.655044 26 C 4.021785 4.375260 4.426476 11.336557 4.656867 27 C 4.393897 4.490324 5.187813 11.513532 4.782453 28 C 5.474280 5.062742 6.533740 12.828754 5.625648 29 C 6.164360 5.512885 7.204711 13.912304 6.295209 30 C 5.905892 5.415570 6.681764 13.775873 6.200021 31 C 4.901781 4.864561 5.356422 12.552749 5.428484 32 H 2.098323 2.151024 6.363330 9.627847 1.081073 33 H 3.229524 2.146008 6.160073 12.258436 3.146860 34 H 3.252143 5.042290 1.918616 8.150428 4.395671 35 H 5.092266 6.131159 3.316610 10.936797 6.147741 36 H 6.945732 8.963586 3.345303 7.701515 8.242267 37 H 6.913982 9.108451 4.065502 5.629632 8.113136 38 H 8.084748 10.307717 5.830568 3.487447 9.120630 39 H 6.615053 8.680729 4.894457 3.488268 7.478963 40 H 5.133451 7.230755 2.532485 5.639868 6.228299 41 H 4.189750 4.565190 4.939100 10.715173 4.592495 42 H 7.109628 6.236667 8.277318 14.914511 7.118022 43 H 6.699411 6.080218 7.437636 14.682645 6.964937 44 H 3.266327 3.954844 4.073384 10.943951 4.121133 45 H 2.528043 4.182864 2.756402 9.188516 3.751835 46 H 5.641793 6.970859 3.005483 9.657331 6.672804 47 H 6.642230 7.926488 3.474439 10.554636 7.748798 48 H 6.090216 6.952528 4.187047 11.338849 6.994664 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544345 1.563211 0.000000 15 C 5.898164 3.918801 2.562605 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481667 17 C 7.239479 4.809289 4.825173 3.916769 4.664927 18 C 6.687097 4.391054 4.274785 3.672811 4.350932 19 C 10.359550 8.947368 8.921851 8.919596 9.278000 20 C 7.392661 5.362206 5.284584 4.937098 5.489383 21 C 8.369227 6.395343 6.521605 6.142879 6.775343 22 C 9.241786 7.469158 7.585679 7.340095 7.892954 23 C 9.243453 7.657805 7.619678 7.538486 7.942983 24 C 8.369153 6.821591 6.595819 6.599878 6.886295 25 C 7.401418 5.630736 5.344796 5.240318 5.575405 26 C 3.313425 2.515640 1.525462 2.537342 2.997909 27 C 3.740127 3.584096 2.536407 3.621030 3.662572 28 C 4.397393 4.719195 3.806082 4.763611 4.651693 29 C 4.696386 5.076715 4.348454 5.118536 5.091574 30 C 4.358235 4.386371 3.844265 4.417069 4.633870 31 C 3.668087 3.103796 2.557271 3.122691 3.614684 32 H 3.131557 4.464275 5.221886 6.638351 7.639444 33 H 1.080373 2.860420 3.598934 4.874859 5.922967 34 H 4.404461 2.664628 1.930538 2.481072 3.076174 35 H 4.909196 2.737907 2.163813 1.091708 2.153264 36 H 8.162302 5.770432 5.884714 4.952552 5.661432 37 H 8.609482 6.547597 6.810321 6.305189 7.047553 38 H 10.073445 8.327045 8.544646 8.268868 8.869989 39 H 8.619412 7.278137 6.937772 7.076259 7.229396 40 H 6.861610 5.149899 4.633804 4.619377 4.804996 41 H 4.036902 3.830743 2.733548 3.865119 3.816573 42 H 5.526398 6.123679 5.431264 6.168388 6.054338 43 H 4.998182 5.062707 4.689753 5.088637 5.344601 44 H 2.719631 1.089644 2.184943 2.812689 4.224810 45 H 3.297444 1.089273 2.176718 2.737935 4.183663 46 H 6.080919 4.222871 2.784295 2.169418 1.091289 47 H 6.848293 4.710610 3.511979 2.171149 1.091836 48 H 5.884180 4.244416 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716477 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320127 5.196272 4.265650 1.433939 2.792163 24 C 5.542482 4.933610 3.763208 2.452062 2.418972 25 C 4.161133 3.753899 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761675 10.287689 6.766976 27 C 4.877198 7.243033 6.561267 10.529269 7.377182 28 C 6.126728 8.530427 7.909936 11.864811 8.754483 29 C 6.576019 8.989374 8.553697 12.909117 9.548792 30 C 5.870220 8.219307 7.962842 12.722173 9.092859 31 C 4.531563 6.861886 6.611890 11.478690 7.764399 32 H 6.787049 7.986871 7.085095 8.883235 7.166555 33 H 5.739707 7.646854 7.230627 11.274881 8.085939 34 H 2.439526 4.188748 3.174150 7.094006 3.779781 35 H 2.120372 4.267241 4.332032 9.797813 5.703130 36 H 3.489435 1.079299 2.205187 6.597052 2.932813 37 H 4.820157 2.742000 2.723896 4.581579 2.158339 38 H 6.858707 5.066056 4.644079 2.673057 3.401434 39 H 6.184580 5.870664 4.631904 2.673274 3.401518 40 H 3.784771 4.022197 2.686915 4.590046 2.148123 41 H 4.899598 7.145156 6.289965 9.773821 6.919526 42 H 7.639158 10.054632 9.629208 13.927028 10.618569 43 H 6.511065 8.775826 8.659598 13.610900 9.864587 44 H 3.387163 5.160332 5.010085 9.858273 6.122568 45 H 2.569930 3.956503 3.547399 8.105379 4.479173 46 H 2.769311 4.791207 4.198036 8.597412 5.102100 47 H 2.685091 4.464672 4.392270 9.448351 5.588341 48 H 3.436944 5.698704 5.407160 10.257756 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031457 9.070360 9.025228 7.924642 6.718106 27 C 8.701734 9.608526 9.365066 8.151017 7.068813 28 C 10.081833 10.989913 10.723913 9.488891 8.429770 29 C 10.838675 11.845709 11.705927 10.526269 9.386614 30 C 10.316425 11.422384 11.444668 10.359956 9.132591 31 C 8.962963 10.091717 10.173520 9.140093 7.882065 32 H 7.934962 8.373605 8.096593 7.338478 6.842630 33 H 9.088315 10.046660 10.107715 9.217912 8.169323 34 H 5.104255 5.995079 5.838667 4.726266 3.538414 35 H 6.797010 8.065402 8.393763 7.543022 6.170852 36 H 2.929261 4.246323 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262987 9.055532 8.680466 7.413504 6.432201 42 H 11.915373 12.911661 12.743480 11.543385 10.425193 43 H 11.040872 12.198913 12.304750 11.266697 10.006839 44 H 7.076367 8.228549 8.539507 7.771663 6.543234 45 H 5.409812 6.502858 6.797633 6.086049 4.904881 46 H 6.455211 7.444986 7.325354 6.172381 4.940673 47 H 6.782770 7.941756 8.097613 7.136100 5.821976 48 H 7.837320 8.942433 8.944954 7.838063 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625051 5.611884 6.428132 7.187737 7.198969 33 H 3.166886 3.691597 4.096269 4.084709 3.606289 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037542 4.989288 5.046447 4.094397 36 H 7.308995 8.318703 9.600880 10.029837 9.215966 37 H 8.331274 9.142048 10.507938 11.150881 10.504467 38 H 10.045634 10.629562 12.012707 12.838477 12.368666 39 H 8.148535 8.190931 9.476232 10.606161 10.581243 40 H 5.904581 6.138628 7.477505 8.484017 8.322432 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921044 4.976232 4.040818 45 H 3.461034 4.488505 5.708020 6.129332 5.423662 46 H 3.319627 3.649004 4.727623 5.433285 5.217089 47 H 4.007774 4.724206 5.633686 5.956781 5.404706 48 H 2.671910 3.194777 3.927229 4.236247 3.849945 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026272 4.983557 0.000000 35 H 2.828095 7.126641 4.779191 3.483164 0.000000 36 H 7.861199 8.798007 8.573832 5.229439 5.211595 37 H 9.129066 8.396079 9.261367 5.632011 6.806423 38 H 11.022559 9.126354 10.880948 7.017272 8.931439 39 H 9.437223 7.384895 9.494971 5.012477 8.081789 40 H 7.130502 6.481884 7.592191 2.756268 5.633051 41 H 3.363428 5.278300 4.255427 3.182953 4.521409 42 H 3.383810 7.965852 4.849048 6.933383 6.052597 43 H 2.132516 7.984644 4.102597 6.554029 4.562909 44 H 2.800510 5.158917 2.676935 3.644980 2.560718 45 H 4.099162 4.603029 3.783538 2.559557 3.028966 46 H 4.242060 7.415964 6.260361 2.653071 3.060131 47 H 4.428574 8.596696 6.840280 3.880962 2.513987 48 H 3.069167 7.887755 5.750833 3.754141 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282729 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814569 10.098933 7.350795 5.456053 42 H 11.091098 12.233131 13.909622 11.582254 9.502331 43 H 9.723645 11.145116 13.113332 11.540800 9.239039 44 H 6.055983 7.086928 9.032309 8.286590 6.107770 45 H 4.864962 5.513125 7.318630 6.655902 4.598883 46 H 5.798735 6.885339 8.468916 6.399684 4.061966 47 H 5.351615 6.963084 8.869817 7.555819 5.164770 48 H 6.691859 8.110820 9.929620 8.105710 5.719952 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479375 5.975358 4.514478 0.000000 45 H 4.571328 7.187102 6.069811 1.770076 0.000000 46 H 3.490850 6.386953 6.050418 4.763258 4.411889 47 H 4.893529 6.869835 5.982848 4.908572 4.829300 48 H 3.558061 5.131263 4.544450 4.417576 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452835683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000027 -0.000002 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2711 2647. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000096 0.000000642 0.000000178 2 9 0.000000323 0.000001123 0.000000753 3 9 -0.000000450 0.000000411 -0.000000047 4 8 -0.000000193 -0.000000209 0.000000036 5 7 0.000000733 -0.000000127 0.000000358 6 7 0.000000827 -0.000000725 0.000000186 7 7 0.000001036 -0.000000680 0.000000380 8 7 -0.000000146 0.000000155 -0.000000027 9 7 -0.000000441 -0.000002187 -0.000001160 10 6 0.000000921 -0.000000665 0.000000370 11 6 0.000001028 0.000000065 0.000000476 12 6 0.000000348 0.000000060 0.000000418 13 6 0.000000180 0.000000367 0.000000103 14 6 -0.000000179 0.000000681 0.000000218 15 6 -0.000000719 0.000000851 -0.000000077 16 6 -0.000000467 0.000000445 -0.000000148 17 6 -0.000000068 0.000000332 0.000000089 18 6 -0.000000216 -0.000000148 -0.000000005 19 6 -0.000000470 -0.000001756 -0.000000982 20 6 -0.000000161 -0.000000486 -0.000000367 21 6 -0.000000076 -0.000000720 -0.000000297 22 6 -0.000000055 -0.000001105 -0.000000534 23 6 -0.000000364 -0.000001373 -0.000000773 24 6 -0.000000518 -0.000001245 -0.000000710 25 6 -0.000000434 -0.000000731 -0.000000593 26 6 -0.000000106 0.000000537 0.000000232 27 6 -0.000000206 0.000000389 0.000000060 28 6 -0.000000122 0.000000572 0.000000011 29 6 -0.000000105 0.000000951 0.000000365 30 6 0.000000141 0.000001127 0.000000599 31 6 0.000000254 0.000000927 0.000000417 32 1 0.000001015 -0.000001157 0.000000160 33 1 0.000000972 0.000000162 0.000000671 34 1 -0.000000083 0.000000002 -0.000000252 35 1 0.000000027 0.000001089 0.000000428 36 1 0.000000010 0.000000316 0.000000086 37 1 0.000000110 -0.000000459 -0.000000159 38 1 0.000000007 -0.000001217 -0.000000539 39 1 -0.000000677 -0.000001422 -0.000000964 40 1 -0.000000587 -0.000000669 -0.000000585 41 1 -0.000000297 0.000000085 -0.000000158 42 1 -0.000000087 0.000001106 0.000000408 43 1 0.000000274 0.000001437 0.000000755 44 1 0.000000686 0.000000497 0.000000568 45 1 0.000000544 0.000000062 0.000000361 46 1 -0.000000826 0.000000560 -0.000000270 47 1 -0.000000808 0.000001083 -0.000000060 48 1 -0.000000672 0.000001048 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002187 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 0.000000265 RMS 0.000000067 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 90 119 DE= 6.82D-12 DEPred=-1.38D-11 R=-4.93D-01 Trust test=-4.93D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00269 0.00291 0.00331 0.00449 0.00542 Eigenvalues --- 0.00866 0.01018 0.01221 0.01575 0.01658 Eigenvalues --- 0.01849 0.01964 0.02071 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02237 0.02241 0.02264 0.02272 0.02284 Eigenvalues --- 0.02297 0.02300 0.02326 0.02348 0.02476 Eigenvalues --- 0.02524 0.02869 0.03022 0.03350 0.04365 Eigenvalues --- 0.04737 0.04835 0.05210 0.05421 0.05543 Eigenvalues --- 0.05612 0.05980 0.06659 0.07092 0.07350 Eigenvalues --- 0.07739 0.08362 0.08536 0.09587 0.12731 Eigenvalues --- 0.15322 0.15381 0.15858 0.15965 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16111 0.16237 0.17292 0.17847 Eigenvalues --- 0.18832 0.19392 0.21274 0.21982 0.22030 Eigenvalues --- 0.22665 0.23034 0.23175 0.23399 0.23728 Eigenvalues --- 0.24122 0.24522 0.24777 0.24993 0.25009 Eigenvalues --- 0.25087 0.25305 0.25795 0.26540 0.26961 Eigenvalues --- 0.28311 0.29314 0.29473 0.30371 0.31126 Eigenvalues --- 0.33033 0.33283 0.33669 0.34516 0.34658 Eigenvalues --- 0.34699 0.34860 0.34982 0.35146 0.35488 Eigenvalues --- 0.35533 0.35570 0.35599 0.35620 0.35722 Eigenvalues --- 0.35906 0.36006 0.36104 0.36220 0.37391 Eigenvalues --- 0.38918 0.40531 0.41023 0.42716 0.42902 Eigenvalues --- 0.43414 0.45159 0.45925 0.46112 0.46696 Eigenvalues --- 0.47083 0.47328 0.47455 0.47885 0.48101 Eigenvalues --- 0.48613 0.48739 0.49877 0.51442 0.52546 Eigenvalues --- 0.52966 0.53424 0.54404 0.55918 0.59944 Eigenvalues --- 0.65171 0.66657 1.30954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.70914751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69299297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.955266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926460 6.673989 2 9 0 -1.988324 10.819612 2.821629 3 9 0 2.368694 9.374724 -0.053921 4 8 0 1.084360 8.418118 4.470998 5 7 0 1.125693 11.198090 5.088917 6 7 0 2.144344 10.918954 5.933742 7 7 0 2.700495 12.625123 4.565934 8 7 0 -0.492537 7.381475 6.490038 9 7 0 3.769643 4.254579 11.989584 10 6 0 3.060429 11.797964 5.581534 11 6 0 1.478408 12.214605 4.284373 12 6 0 -0.101726 10.427986 5.116295 13 6 0 -0.055007 9.191336 4.180186 14 6 0 -1.351359 8.339595 4.374187 15 6 0 -1.369561 7.118391 3.444118 16 6 0 -1.478636 7.879729 5.803598 17 6 0 -2.193956 7.228461 8.034310 18 6 0 -0.874665 7.012504 7.765519 19 6 0 2.985515 4.722272 11.278222 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114467 6.371081 10.060131 22 6 0 0.818280 5.809771 10.914035 23 6 0 2.013886 5.301515 10.396975 24 6 0 2.264302 5.361373 9.023447 25 6 0 1.322285 5.921862 8.177759 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179539 9.294250 1.966893 28 6 0 1.284297 9.733448 0.659016 29 6 0 0.321849 10.524088 0.058196 30 6 0 -0.789951 10.885364 0.808466 31 6 0 -0.892051 10.445695 2.114859 32 1 0 4.019542 11.849476 6.077684 33 1 0 0.822123 12.620296 3.528126 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207659 8.975382 4.141056 36 1 0 -2.744231 7.002618 8.934909 37 1 0 -1.027504 6.781862 10.475326 38 1 0 0.628979 5.770638 11.980291 39 1 0 3.191467 4.967061 8.624158 40 1 0 1.510921 5.962854 7.112281 41 1 0 1.954260 8.676509 2.399712 42 1 0 0.442374 10.846406 -0.968793 43 1 0 -1.578163 11.502473 0.394367 44 1 0 -0.929907 11.080878 4.842120 45 1 0 -0.239444 10.104762 6.147351 46 1 0 -0.487760 6.499154 3.616988 47 1 0 -2.260834 6.514980 3.627512 48 1 0 -1.377742 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482510 3.870522 5.596293 2.848118 0.000000 6 N 5.978578 5.174366 6.187657 3.085023 1.352515 7 N 7.666085 5.318599 5.658467 4.507748 2.188592 8 N 2.551342 5.245511 7.415058 2.763649 4.375883 9 N 9.341927 12.661171 13.161481 9.004162 10.140120 10 C 7.255824 5.836450 6.173244 4.069582 2.084640 11 C 6.630216 4.012961 5.261020 3.821441 1.343503 12 C 4.118024 2.996351 5.826103 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438907 3.849366 15 C 3.697668 3.803866 5.594807 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278413 17 C 1.718345 6.333300 9.531196 4.985963 5.954272 18 C 2.539999 6.338482 8.788806 4.082572 5.355815 19 C 8.187284 11.551216 12.265531 7.975711 9.148915 20 C 3.984752 7.620254 9.489283 4.755734 6.054827 21 C 4.699586 8.700384 10.838912 6.071734 7.039246 22 C 6.072199 9.922831 11.636526 6.956076 7.941063 23 C 6.758094 10.190826 11.222217 6.759765 7.983355 24 C 6.291535 9.291918 9.925547 5.608987 7.130513 25 C 4.977336 7.977231 8.987646 4.475263 6.117039 26 C 5.273792 2.369921 3.620821 2.360742 3.012519 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836241 3.613973 2.350146 4.948672 5.138930 30 C 6.924441 2.343768 3.605938 4.797342 4.699973 31 C 5.611079 1.356890 4.059933 3.683567 3.671840 32 H 8.044499 6.910642 6.815151 4.792802 3.126712 33 H 6.809623 3.411776 5.075104 4.314635 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278197 6.220958 3.355115 4.117051 36 H 2.453566 7.246587 10.609805 6.048822 6.882583 37 H 4.423287 8.706645 11.363193 6.571853 7.290592 38 H 6.768761 10.780700 12.682204 7.975337 8.786068 39 H 7.115191 9.734061 9.767984 5.796415 7.455942 40 H 4.919352 7.364952 7.983175 3.631343 5.625842 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991665 6.106263 43 H 7.360816 2.554630 4.506213 5.763783 5.426075 44 H 4.183489 2.295842 6.145157 3.359359 2.073677 45 H 3.538800 3.824920 6.766913 2.721651 2.044321 46 H 4.193414 4.642267 5.468438 2.623608 5.181679 47 H 3.433352 4.387889 6.569903 3.940016 5.961190 48 H 4.592861 3.471640 4.882129 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433776 0.000000 9 N 9.150339 11.239202 7.628150 0.000000 10 C 1.317543 1.358377 5.740585 9.923142 0.000000 11 C 2.200591 1.319582 5.666456 11.312915 2.087823 12 C 2.440102 3.603158 3.364688 10.017013 3.477428 13 C 3.301025 4.419557 2.966891 9.999311 4.297001 14 C 4.615761 5.900851 2.476367 10.045212 5.734272 15 C 5.743695 6.938870 3.180567 10.374865 6.789091 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070664 8.069029 2.302828 7.749366 7.382752 18 C 5.265945 7.383807 1.381671 6.857002 6.569276 19 C 8.226171 10.372613 6.488059 1.157424 9.084233 20 C 5.639480 7.872989 2.467409 5.383526 6.861166 21 C 6.543123 8.787676 3.729531 4.825835 7.719382 22 C 7.257101 9.502113 4.874449 3.505135 8.325939 23 C 7.175868 9.386570 5.086506 2.591364 8.153991 24 C 6.359824 8.533565 4.254308 3.505570 7.342362 25 C 5.539162 7.738116 2.876187 4.826946 6.655081 26 C 4.021793 4.375267 4.426474 11.336555 4.656877 27 C 4.393906 4.490327 5.187811 11.513526 4.782464 28 C 5.474289 5.062747 6.533738 12.828747 5.625660 29 C 6.164370 5.512895 7.204709 13.912299 6.295224 30 C 5.905902 5.415583 6.681763 13.775871 6.200035 31 C 4.901790 4.864572 5.356421 12.552749 5.428496 32 H 2.098323 2.151024 6.363327 9.627849 1.081073 33 H 3.229524 2.146008 6.160073 12.258441 3.146860 34 H 3.252145 5.042287 1.918614 8.150425 4.395672 35 H 5.092262 6.131159 3.316609 10.936797 6.147739 36 H 6.945707 8.963567 3.345303 7.701514 8.242241 37 H 6.913909 9.108380 4.065495 5.629633 8.113056 38 H 8.084691 10.307658 5.830564 3.487448 9.120564 39 H 6.615122 8.680792 4.894462 3.488268 7.479035 40 H 5.133527 7.230822 2.532493 5.639868 6.228376 41 H 4.189756 4.565187 4.939098 10.715164 4.592502 42 H 7.109638 6.236677 8.277316 14.914504 7.118037 43 H 6.699421 6.080233 7.437635 14.682645 6.964952 44 H 3.266325 3.954844 4.073390 10.943965 4.121131 45 H 2.528040 4.182863 2.756407 9.188532 3.751832 46 H 5.641804 6.970865 3.005483 9.657327 6.672816 47 H 6.642234 7.926491 3.474441 10.554635 7.748804 48 H 6.090223 6.952532 4.187047 11.338846 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976891 2.526361 1.506948 2.481668 17 C 7.239469 4.809282 4.825169 3.916770 4.664933 18 C 6.687091 4.391052 4.274782 3.672811 4.350935 19 C 10.359553 8.947377 8.921851 8.919596 9.277998 20 C 7.392656 5.362207 5.284582 4.937098 5.489385 21 C 8.369194 6.395322 6.521590 6.142875 6.775349 22 C 9.241758 7.469143 7.585667 7.340092 7.892958 23 C 9.243454 7.657812 7.619678 7.538486 7.942982 24 C 8.369183 6.821618 6.595831 6.599880 6.886289 25 C 7.401448 5.630765 5.344809 5.240321 5.575399 26 C 3.313427 2.515640 1.525462 2.537342 2.997908 27 C 3.740122 3.584094 2.536407 3.621032 3.662576 28 C 4.397390 4.719193 3.806082 4.763613 4.651697 29 C 4.696387 5.076714 4.348454 5.118536 5.091572 30 C 4.358241 4.386370 3.844265 4.417068 4.633864 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221892 6.638354 7.639455 33 H 1.080373 2.860420 3.598931 4.874859 5.922963 34 H 4.404457 2.664629 1.930538 2.481074 3.076180 35 H 4.909195 2.737902 2.163812 1.091708 2.153264 36 H 8.162289 5.770423 5.884709 4.952553 5.661440 37 H 8.609424 6.547556 6.810294 6.305181 7.047562 38 H 10.073400 8.327019 8.544627 8.268863 8.869997 39 H 8.619466 7.278181 6.937794 7.076264 7.229385 40 H 6.861669 5.149950 4.633833 4.619383 4.804983 41 H 4.036892 3.830740 2.733548 3.865123 3.816582 42 H 5.526399 6.123677 5.431264 6.168388 6.054336 43 H 4.998190 5.062707 4.689753 5.088635 5.344593 44 H 2.719632 1.089644 2.184943 2.812689 4.224808 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080921 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287687 6.766973 27 C 4.877199 7.243031 6.561264 10.529263 7.377177 28 C 6.126728 8.530426 7.909933 11.864804 8.754478 29 C 6.576019 8.989373 8.553695 12.909112 9.548788 30 C 5.870219 8.219306 7.962839 12.722171 9.092856 31 C 4.531562 6.861884 6.611888 11.478689 7.764397 32 H 6.787045 7.986847 7.085079 8.883233 7.166541 33 H 5.739707 7.646850 7.230624 11.274885 8.085936 34 H 2.439526 4.188743 3.174144 7.094003 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899599 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054632 9.629205 13.927022 10.618565 43 H 6.511064 8.775825 8.659597 13.610899 9.864586 44 H 3.387167 5.160330 5.010087 9.858286 6.122574 45 H 2.569929 3.956493 3.547398 8.105393 4.479177 46 H 2.769311 4.791213 4.198039 8.597409 5.102102 47 H 2.685092 4.464683 4.392277 9.448351 5.588346 48 H 3.436944 5.698709 5.407162 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070346 9.025226 7.924651 6.718116 27 C 8.701717 9.608510 9.365060 8.151023 7.068821 28 C 10.081816 10.989897 10.723907 9.488896 8.429776 29 C 10.838660 11.845694 11.705922 10.526275 9.386621 30 C 10.316411 11.422372 11.444666 10.359964 9.132600 31 C 8.962950 10.091706 10.173519 9.140103 7.882075 32 H 7.934905 8.373554 8.096587 7.338519 6.842669 33 H 9.088288 10.046637 10.107717 9.217938 8.169349 34 H 5.104236 5.995063 5.838663 4.726276 3.538427 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246329 5.260329 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680458 7.413508 6.432208 42 H 11.915359 12.911646 12.743474 11.543390 10.425200 43 H 11.040860 12.198902 12.304749 11.266706 10.006848 44 H 7.076352 8.228540 8.539517 7.771692 6.543263 45 H 5.409791 6.502846 6.797645 6.086083 4.904916 46 H 6.455218 7.444990 7.325352 6.172373 4.940664 47 H 6.782786 7.941768 8.097614 7.136090 5.821966 48 H 7.837324 8.942436 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625064 5.611899 6.428150 7.187756 7.198986 33 H 3.166880 3.691582 4.096253 4.084700 3.606289 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094397 36 H 7.308992 8.318701 9.600879 10.029837 9.215965 37 H 8.331249 9.142022 10.507913 11.150857 10.504444 38 H 10.045614 10.629539 12.012684 12.838456 12.368648 39 H 8.148554 8.190947 9.476246 10.606176 10.581259 40 H 5.904605 6.138651 7.477524 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976227 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319626 3.649008 4.727626 5.433283 5.217083 47 H 4.007773 4.724210 5.633690 5.956779 5.404700 48 H 2.671908 3.194783 3.927233 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026275 4.983551 0.000000 35 H 2.828095 7.126639 4.779191 3.483165 0.000000 36 H 7.861197 8.797976 8.573826 5.229432 5.211596 37 H 9.129043 8.395990 9.261318 5.631984 6.806414 38 H 11.022542 9.126278 10.880910 7.017251 8.931433 39 H 9.437242 7.384976 9.495017 5.012498 8.081795 40 H 7.130524 6.481966 7.592242 2.756304 5.633058 41 H 3.363428 5.278313 4.255409 3.182953 4.521413 42 H 3.383810 7.965872 4.849039 6.933383 6.052600 43 H 2.132515 7.984661 4.102603 6.554029 4.562909 44 H 2.800508 5.158915 2.676938 3.644982 2.560714 45 H 4.099161 4.603026 3.783540 2.559561 3.028958 46 H 4.242055 7.415979 6.260357 2.653079 3.060131 47 H 4.428567 8.596704 6.840277 3.880969 2.513987 48 H 3.069159 7.887767 5.750826 3.754146 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814541 10.098908 7.350810 5.456077 42 H 11.091098 12.233107 13.909601 11.582267 9.502349 43 H 9.723645 11.145094 13.113315 11.540817 9.239058 44 H 6.055980 7.086894 9.032289 8.286633 6.107818 45 H 4.864949 5.513082 7.318605 6.655952 4.598942 46 H 5.798742 6.885350 8.468924 6.399670 4.061948 47 H 5.351628 6.963109 8.869835 7.555800 5.164746 48 H 6.691866 8.110827 9.929625 8.105702 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490859 6.386950 6.050410 4.763259 4.411893 47 H 4.893538 6.869833 5.982838 4.908570 4.829300 48 H 3.558071 5.131261 4.544439 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452182995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000026 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2787 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1110 585. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000093 0.000000763 0.000000361 2 9 0.000000412 0.000001137 0.000000641 3 9 -0.000000325 0.000000362 -0.000000146 4 8 -0.000000104 -0.000000087 -0.000000138 5 7 0.000000740 -0.000000019 0.000000311 6 7 0.000000776 -0.000000586 0.000000323 7 7 0.000001062 -0.000000426 0.000000471 8 7 -0.000000271 0.000000148 -0.000000221 9 7 -0.000000517 -0.000002123 -0.000001195 10 6 0.000000951 -0.000000950 0.000000162 11 6 0.000000912 -0.000000249 0.000000552 12 6 0.000000543 0.000000068 0.000000373 13 6 -0.000000068 0.000000377 0.000000137 14 6 -0.000000175 0.000000618 0.000000171 15 6 -0.000000656 0.000000914 -0.000000016 16 6 0.000000152 0.000000379 0.000000197 17 6 -0.000000148 0.000000257 0.000000039 18 6 -0.000000161 -0.000000032 -0.000000119 19 6 -0.000000344 -0.000001846 -0.000000951 20 6 -0.000000243 -0.000000513 -0.000000302 21 6 -0.000000098 -0.000000657 -0.000000346 22 6 -0.000000174 -0.000001105 -0.000000567 23 6 -0.000000352 -0.000001355 -0.000000778 24 6 -0.000000481 -0.000001175 -0.000000796 25 6 -0.000000415 -0.000000785 -0.000000584 26 6 0.000000049 0.000000576 0.000000250 27 6 -0.000000117 0.000000361 -0.000000022 28 6 -0.000000357 0.000000584 0.000000245 29 6 -0.000000012 0.000000973 0.000000308 30 6 0.000000151 0.000001148 0.000000516 31 6 0.000000064 0.000000973 0.000000561 32 1 0.000001053 -0.000001176 0.000000150 33 1 0.000000964 0.000000223 0.000000680 34 1 -0.000000224 -0.000000157 -0.000000120 35 1 -0.000000015 0.000001000 0.000000382 36 1 -0.000000038 0.000000279 0.000000112 37 1 0.000000082 -0.000000512 -0.000000141 38 1 -0.000000048 -0.000001250 -0.000000503 39 1 -0.000000657 -0.000001376 -0.000000973 40 1 -0.000000531 -0.000000618 -0.000000603 41 1 -0.000000335 0.000000081 -0.000000189 42 1 -0.000000099 0.000001106 0.000000399 43 1 0.000000257 0.000001454 0.000000749 44 1 0.000000650 0.000000489 0.000000565 45 1 0.000000534 0.000000062 0.000000361 46 1 -0.000000805 0.000000560 -0.000000256 47 1 -0.000000805 0.000001075 -0.000000044 48 1 -0.000000682 0.000001030 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 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 0.000000164 RMS 0.000000032 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= -7.28D-12 DEPred=-1.96D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00269 0.00291 0.00331 0.00449 0.00542 Eigenvalues --- 0.00866 0.01018 0.01221 0.01575 0.01658 Eigenvalues --- 0.01849 0.01964 0.02071 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02237 0.02241 0.02264 0.02272 0.02284 Eigenvalues --- 0.02297 0.02300 0.02326 0.02348 0.02476 Eigenvalues --- 0.02524 0.02869 0.03022 0.03350 0.04365 Eigenvalues --- 0.04737 0.04835 0.05210 0.05421 0.05543 Eigenvalues --- 0.05612 0.05980 0.06659 0.07092 0.07350 Eigenvalues --- 0.07739 0.08362 0.08536 0.09587 0.12731 Eigenvalues --- 0.15322 0.15381 0.15858 0.15965 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16111 0.16237 0.17292 0.17847 Eigenvalues --- 0.18832 0.19392 0.21274 0.21982 0.22030 Eigenvalues --- 0.22665 0.23034 0.23175 0.23399 0.23728 Eigenvalues --- 0.24122 0.24522 0.24777 0.24993 0.25009 Eigenvalues --- 0.25087 0.25305 0.25795 0.26540 0.26961 Eigenvalues --- 0.28311 0.29314 0.29473 0.30371 0.31126 Eigenvalues --- 0.33033 0.33283 0.33669 0.34516 0.34658 Eigenvalues --- 0.34699 0.34860 0.34982 0.35146 0.35488 Eigenvalues --- 0.35533 0.35570 0.35599 0.35620 0.35722 Eigenvalues --- 0.35906 0.36006 0.36104 0.36220 0.37391 Eigenvalues --- 0.38918 0.40531 0.41023 0.42716 0.42902 Eigenvalues --- 0.43414 0.45159 0.45925 0.46112 0.46696 Eigenvalues --- 0.47083 0.47328 0.47455 0.47885 0.48101 Eigenvalues --- 0.48613 0.48739 0.49877 0.51442 0.52546 Eigenvalues --- 0.52966 0.53424 0.54404 0.55918 0.59944 Eigenvalues --- 0.65171 0.66657 1.30954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.91872185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.69299294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 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0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.863548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926446 6.673984 2 9 0 -1.988319 10.819621 2.821636 3 9 0 2.368686 9.374718 -0.053927 4 8 0 1.084358 8.418110 4.470994 5 7 0 1.125701 11.198084 5.088915 6 7 0 2.144359 10.918939 5.933731 7 7 0 2.700504 12.625115 4.565928 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769645 4.254599 11.989595 10 6 0 3.060443 11.797948 5.581520 11 6 0 1.478413 12.214602 4.284375 12 6 0 -0.101719 10.427982 5.116297 13 6 0 -0.055006 9.191334 4.180185 14 6 0 -1.351361 8.339598 4.374188 15 6 0 -1.369572 7.118397 3.444117 16 6 0 -1.478637 7.879728 5.803598 17 6 0 -2.193961 7.228446 8.034305 18 6 0 -0.874667 7.012500 7.765518 19 6 0 2.985516 4.722288 11.278230 20 6 0 0.120904 6.429461 8.682176 21 6 0 -0.114481 6.371060 10.060129 22 6 0 0.818267 5.809754 10.914035 23 6 0 2.013886 5.301525 10.396980 24 6 0 2.264316 5.361406 9.023456 25 6 0 1.322298 5.921889 8.177766 26 6 0 0.070371 9.649148 2.730454 27 6 0 1.179535 9.294246 1.966890 28 6 0 1.284292 9.733446 0.659013 29 6 0 0.321846 10.524091 0.058197 30 6 0 -0.789950 10.885371 0.808470 31 6 0 -0.892050 10.445700 2.114863 32 1 0 4.019561 11.849454 6.077663 33 1 0 0.822123 12.620301 3.528136 34 1 0 0.911355 7.972160 5.323311 35 1 0 -2.207660 8.975389 4.141062 36 1 0 -2.744238 7.002596 8.934901 37 1 0 -1.027530 6.781819 10.475321 38 1 0 0.628956 5.770604 11.980289 39 1 0 3.191492 4.967115 8.624171 40 1 0 1.510944 5.962898 7.112291 41 1 0 1.954254 8.676502 2.399706 42 1 0 0.442370 10.846410 -0.968792 43 1 0 -1.578161 11.502483 0.394373 44 1 0 -0.929899 11.080877 4.842125 45 1 0 -0.239435 10.104757 6.147352 46 1 0 -0.487774 6.499155 3.616983 47 1 0 -2.260848 6.514990 3.627511 48 1 0 -1.377754 7.428465 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482524 3.870519 5.596294 2.848121 0.000000 6 N 5.978596 5.174363 6.187648 3.085020 1.352516 7 N 7.666099 5.318593 5.658467 4.507752 2.188592 8 N 2.551342 5.245509 7.415059 2.763647 4.375879 9 N 9.341927 12.661166 13.161486 9.004163 10.140108 10 C 7.255841 5.836445 6.173235 4.069581 2.084640 11 C 6.630228 4.012956 5.261026 3.821448 1.343503 12 C 4.118036 2.996350 5.826103 2.421318 1.449264 13 C 4.045249 2.869612 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697658 3.803865 5.594807 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938475 4.278415 17 C 1.718345 6.333304 9.531198 4.985966 5.954284 18 C 2.539999 6.338483 8.788808 4.082574 5.355818 19 C 8.187285 11.551212 12.265536 7.975711 9.148905 20 C 3.984752 7.620253 9.489287 4.755736 6.054825 21 C 4.699585 8.700388 10.838922 6.071743 7.039260 22 C 6.072198 9.922833 11.636536 6.956084 7.941073 23 C 6.758095 10.190823 11.222221 6.759766 7.983347 24 C 6.291536 9.291909 9.925545 5.608979 7.130488 25 C 4.977338 7.977223 8.987643 4.475253 6.117015 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654659 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613973 2.350146 4.948673 5.138928 30 C 6.924445 2.343768 3.605938 4.797342 4.699971 31 C 5.611083 1.356890 4.059933 3.683567 3.671837 32 H 8.044518 6.910637 6.815138 4.792799 3.126712 33 H 6.809633 3.411771 5.075120 4.314645 2.133282 34 H 4.117651 4.772266 5.745056 0.977366 3.241523 35 H 2.847756 2.278198 6.220959 3.355115 4.117049 36 H 2.453565 7.246592 10.609806 6.048825 6.882598 37 H 4.423285 8.706656 11.363207 6.571869 7.290622 38 H 6.768759 10.780706 12.682218 7.975348 8.786087 39 H 7.115193 9.734048 9.767977 5.796401 7.455904 40 H 4.919355 7.364938 7.983164 3.631320 5.625800 41 H 6.569714 4.507202 2.584488 2.261354 3.778455 42 H 8.867836 4.502923 2.591051 5.991666 6.106262 43 H 7.360820 2.554630 4.506214 5.763784 5.426072 44 H 4.183501 2.295841 6.145158 3.359359 2.073677 45 H 3.538816 3.824920 6.766913 2.721651 2.044321 46 H 4.193405 4.642267 5.468437 2.623609 5.181681 47 H 3.433336 4.387887 6.569903 3.940016 5.961190 48 H 4.592852 3.471639 4.882129 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433773 0.000000 9 N 9.150326 11.239191 7.628151 0.000000 10 C 1.317543 1.358377 5.740582 9.923130 0.000000 11 C 2.200591 1.319582 5.666453 11.312905 2.087823 12 C 2.440103 3.603158 3.364682 10.017002 3.477428 13 C 3.301022 4.419557 2.966890 9.999309 4.296999 14 C 4.615759 5.900850 2.476368 10.045214 5.734270 15 C 5.743693 6.938870 3.180574 10.374878 6.789089 16 C 4.730733 6.443271 1.300710 8.885527 6.000418 17 C 6.070681 8.069043 2.302828 7.749367 7.382768 18 C 5.265950 7.383812 1.381671 6.857002 6.569282 19 C 8.226160 10.372604 6.488060 1.157424 9.084222 20 C 5.639480 7.872989 2.467410 5.383526 6.861167 21 C 6.543144 8.787696 3.729533 4.825835 7.719405 22 C 7.257115 9.502127 4.874450 3.505135 8.325956 23 C 7.175859 9.386564 5.086507 2.591364 8.153984 24 C 6.359793 8.533538 4.254307 3.505570 7.342330 25 C 5.539132 7.738091 2.876186 4.826946 6.655052 26 C 4.021788 4.375265 4.426474 11.336555 4.656871 27 C 4.393898 4.490327 5.187812 11.513528 4.782457 28 C 5.474282 5.062746 6.533739 12.828750 5.625652 29 C 6.164362 5.512890 7.204709 13.912301 6.295215 30 C 5.905895 5.415577 6.681762 13.775870 6.200027 31 C 4.901784 4.864567 5.356420 12.552747 5.428489 32 H 2.098323 2.151024 6.363324 9.627836 1.081073 33 H 3.229524 2.146008 6.160070 12.258431 3.146860 34 H 3.252141 5.042288 1.918613 8.150425 4.395669 35 H 5.092260 6.131156 3.316609 10.936796 6.147737 36 H 6.945728 8.963585 3.345303 7.701514 8.242262 37 H 6.913948 9.108417 4.065498 5.629632 8.113098 38 H 8.084718 10.307685 5.830566 3.487447 9.120595 39 H 6.615072 8.680747 4.894460 3.488268 7.478983 40 H 5.133475 7.230778 2.532490 5.639868 6.228324 41 H 4.189749 4.565190 4.939099 10.715168 4.592496 42 H 7.109631 6.236673 8.277316 14.914507 7.118028 43 H 6.699415 6.080226 7.437634 14.682643 6.964943 44 H 3.266326 3.954842 4.073383 10.943953 4.121132 45 H 2.528043 4.182863 2.756400 9.188519 3.751834 46 H 5.641803 6.970868 3.005491 9.657343 6.672815 47 H 6.642233 7.926491 3.474449 10.554651 7.748802 48 H 6.090220 6.952531 4.187052 11.338859 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239480 4.809291 4.825173 3.916770 4.664928 18 C 6.687093 4.391052 4.274784 3.672811 4.350937 19 C 10.359544 8.947367 8.921849 8.919598 9.278010 20 C 7.392655 5.362203 5.284582 4.937099 5.489391 21 C 8.369208 6.395331 6.521597 6.142877 6.775352 22 C 9.241768 7.469148 7.585672 7.340095 7.892963 23 C 9.243447 7.657804 7.619676 7.538488 7.942992 24 C 8.369159 6.821598 6.595822 6.599881 6.886304 25 C 7.401426 5.630745 5.344800 5.240321 5.575413 26 C 3.313428 2.515640 1.525462 2.537343 2.997908 27 C 3.740126 3.584094 2.536407 3.621032 3.662576 28 C 4.397393 4.719193 3.806082 4.763613 4.651696 29 C 4.696388 5.076714 4.348454 5.118537 5.091572 30 C 4.358239 4.386370 3.844265 4.417068 4.633863 31 C 3.668091 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638353 7.639452 33 H 1.080373 2.860420 3.598936 4.874860 5.922967 34 H 4.404459 2.664626 1.930537 2.481074 3.076184 35 H 4.909193 2.737900 2.163812 1.091708 2.153264 36 H 8.162303 5.770434 5.884714 4.952552 5.661433 37 H 8.609454 6.547577 6.810308 6.305185 7.047561 38 H 10.073420 8.327030 8.544636 8.268866 8.869999 39 H 8.619429 7.278151 6.937780 7.076263 7.229404 40 H 6.861630 5.149917 4.633815 4.619382 4.805002 41 H 4.036900 3.830741 2.733548 3.865123 3.816583 42 H 5.526400 6.123677 5.431264 6.168389 6.054335 43 H 4.998187 5.062706 4.689753 5.088636 5.344592 44 H 2.719630 1.089644 2.184942 2.812686 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761674 10.287687 6.766974 27 C 4.877199 7.243033 6.561266 10.529266 7.377179 28 C 6.126729 8.530428 7.909935 11.864807 8.754481 29 C 6.576020 8.989375 8.553696 12.909113 9.548790 30 C 5.870220 8.219309 7.962841 12.722170 9.092857 31 C 4.531563 6.861887 6.611889 11.478688 7.764397 32 H 6.787048 7.986866 7.085087 8.883223 7.166543 33 H 5.739709 7.646857 7.230625 11.274876 8.085935 34 H 2.439525 4.188745 3.174146 7.094003 3.779776 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773817 6.919523 42 H 7.639158 10.054634 9.629207 13.927024 10.618567 43 H 6.511065 8.775828 8.659598 13.610898 9.864586 44 H 3.387166 5.160338 5.010087 9.858275 6.122569 45 H 2.569930 3.956504 3.547399 8.105381 4.479172 46 H 2.769311 4.791208 4.198042 8.597425 5.102110 47 H 2.685092 4.464675 4.392279 9.448365 5.588353 48 H 3.436944 5.698705 5.407165 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070353 9.025226 7.924645 6.718109 27 C 8.701726 9.608518 9.365062 8.151019 7.068816 28 C 10.081825 10.989905 10.723909 9.488892 8.429772 29 C 10.838667 11.845701 11.705923 10.526271 9.386616 30 C 10.316418 11.422377 11.444665 10.359958 9.132594 31 C 8.962956 10.091710 10.173518 9.140096 7.882068 32 H 7.934932 8.373575 8.096580 7.338484 6.842638 33 H 9.088299 10.046645 10.107710 9.217918 8.169330 34 H 5.104245 5.995070 5.838663 4.726268 3.538417 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929266 4.246326 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262979 9.055524 8.680462 7.413505 6.432203 42 H 11.915366 12.911653 12.743476 11.543386 10.425195 43 H 11.040865 12.198906 12.304748 11.266699 10.006842 44 H 7.076359 8.228543 8.539508 7.771672 6.543244 45 H 5.409800 6.502850 6.797634 6.086059 4.904893 46 H 6.455222 7.444998 7.325366 6.172392 4.940682 47 H 6.782786 7.941771 8.097627 7.136111 5.821985 48 H 7.837327 8.942442 8.944962 7.838072 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625056 5.611889 6.428138 7.187744 7.198976 33 H 3.166887 3.691595 4.096266 4.084710 3.606293 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094398 36 H 7.308996 8.318704 9.600881 10.029839 9.215968 37 H 8.331262 9.142036 10.507926 11.150869 10.504456 38 H 10.045624 10.629551 12.012696 12.838467 12.368657 39 H 8.148542 8.190936 9.476237 10.606167 10.581249 40 H 5.904590 6.138637 7.477512 8.484025 8.322440 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976228 4.040814 45 H 3.461033 4.488504 5.708019 6.129331 5.423660 46 H 3.319626 3.649008 4.727625 5.433282 5.217082 47 H 4.007773 4.724210 5.633690 5.956778 5.404699 48 H 2.671907 3.194783 3.927233 4.236243 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026271 4.983556 0.000000 35 H 2.828096 7.126637 4.779189 3.483165 0.000000 36 H 7.861201 8.798001 8.573835 5.229436 5.211595 37 H 9.129055 8.396038 9.261343 5.631997 6.806416 38 H 11.022550 9.126315 10.880926 7.017261 8.931434 39 H 9.437230 7.384917 9.494985 5.012484 8.081792 40 H 7.130510 6.481910 7.592210 2.756282 5.633056 41 H 3.363428 5.278303 4.255423 3.182955 4.521414 42 H 3.383810 7.965860 4.849048 6.933384 6.052601 43 H 2.132516 7.984652 4.102603 6.554029 4.562910 44 H 2.800507 5.158917 2.676934 3.644979 2.560711 45 H 4.099161 4.603029 3.783538 2.559557 3.028957 46 H 4.242054 7.415977 6.260364 2.653085 3.060131 47 H 4.428566 8.596702 6.840278 3.880973 2.513987 48 H 3.069157 7.887762 5.750830 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814557 10.098922 7.350801 5.456063 42 H 11.091100 12.233120 13.909612 11.582259 9.502338 43 H 9.723648 11.145105 13.113323 11.540806 9.239047 44 H 6.055990 7.086912 9.032298 8.286605 6.107788 45 H 4.864963 5.513105 7.318616 6.655919 4.598905 46 H 5.798736 6.885349 8.468929 6.399693 4.061972 47 H 5.351617 6.963100 8.869834 7.555827 5.164775 48 H 6.691860 8.110826 9.929628 8.105719 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514475 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490860 6.386949 6.050409 4.763257 4.411894 47 H 4.893539 6.869832 5.982837 4.908567 4.829300 48 H 3.558072 5.131260 4.544437 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452196046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000000 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000060 0.000000743 0.000000259 2 9 0.000000268 0.000001168 0.000000698 3 9 -0.000000451 0.000000406 -0.000000049 4 8 -0.000000199 0.000000009 -0.000000145 5 7 0.000000663 -0.000000373 0.000000420 6 7 0.000000747 -0.000000571 0.000000208 7 7 0.000001118 -0.000000612 0.000000471 8 7 -0.000000108 -0.000000087 -0.000000072 9 7 -0.000000498 -0.000002154 -0.000001199 10 6 0.000000986 -0.000000686 0.000000258 11 6 0.000000972 -0.000000020 0.000000462 12 6 0.000000495 0.000000323 0.000000390 13 6 0.000000165 0.000000213 0.000000219 14 6 -0.000000190 0.000000703 0.000000136 15 6 -0.000000693 0.000000806 -0.000000073 16 6 -0.000000428 0.000000602 -0.000000001 17 6 0.000000049 0.000000311 0.000000053 18 6 -0.000000241 -0.000000092 0.000000077 19 6 -0.000000231 -0.000001896 -0.000000811 20 6 -0.000000214 -0.000000504 -0.000000430 21 6 -0.000000047 -0.000000660 -0.000000343 22 6 -0.000000275 -0.000001009 -0.000000460 23 6 -0.000000434 -0.000001325 -0.000000811 24 6 -0.000000514 -0.000001221 -0.000000976 25 6 -0.000000504 -0.000000763 -0.000000563 26 6 -0.000000002 0.000000583 0.000000208 27 6 -0.000000273 0.000000389 0.000000136 28 6 -0.000000123 0.000000578 -0.000000038 29 6 -0.000000096 0.000000961 0.000000405 30 6 0.000000091 0.000001141 0.000000599 31 6 0.000000313 0.000000901 0.000000361 32 1 0.000001015 -0.000001186 0.000000167 33 1 0.000000963 0.000000175 0.000000643 34 1 -0.000000144 -0.000000124 -0.000000188 35 1 -0.000000010 0.000000949 0.000000406 36 1 -0.000000023 0.000000298 0.000000085 37 1 0.000000119 -0.000000440 -0.000000137 38 1 0.000000011 -0.000001201 -0.000000518 39 1 -0.000000650 -0.000001454 -0.000000968 40 1 -0.000000554 -0.000000683 -0.000000582 41 1 -0.000000302 0.000000067 -0.000000136 42 1 -0.000000076 0.000001101 0.000000392 43 1 0.000000264 0.000001439 0.000000751 44 1 0.000000690 0.000000457 0.000000643 45 1 0.000000538 0.000000044 0.000000335 46 1 -0.000000784 0.000000569 -0.000000254 47 1 -0.000000782 0.000001087 -0.000000048 48 1 -0.000000678 0.000001037 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002154 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 0.000000404 RMS 0.000000085 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 90 121 DE= 3.18D-12 DEPred=-5.86D-12 R=-5.43D-01 Trust test=-5.43D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00280 0.00291 0.00349 0.00451 0.00682 Eigenvalues --- 0.00867 0.01029 0.01212 0.01600 0.01658 Eigenvalues --- 0.01850 0.01963 0.02077 0.02126 0.02131 Eigenvalues --- 0.02177 0.02190 0.02222 0.02229 0.02234 Eigenvalues --- 0.02237 0.02240 0.02264 0.02272 0.02284 Eigenvalues --- 0.02298 0.02305 0.02336 0.02352 0.02476 Eigenvalues --- 0.02524 0.02860 0.03007 0.03339 0.04358 Eigenvalues --- 0.04764 0.04851 0.05208 0.05414 0.05543 Eigenvalues --- 0.05611 0.05990 0.06657 0.07098 0.07410 Eigenvalues --- 0.07740 0.08323 0.08523 0.09586 0.12728 Eigenvalues --- 0.15223 0.15375 0.15857 0.15965 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16108 0.16235 0.17291 0.17858 Eigenvalues --- 0.18833 0.19394 0.21283 0.21964 0.22028 Eigenvalues --- 0.22721 0.23038 0.23202 0.23400 0.23728 Eigenvalues --- 0.24123 0.24546 0.24791 0.24994 0.25009 Eigenvalues --- 0.25097 0.25306 0.25795 0.26459 0.26980 Eigenvalues --- 0.28297 0.29287 0.29473 0.30367 0.31076 Eigenvalues --- 0.33033 0.33189 0.33662 0.34503 0.34658 Eigenvalues --- 0.34699 0.34831 0.34981 0.35125 0.35488 Eigenvalues --- 0.35532 0.35569 0.35598 0.35618 0.35720 Eigenvalues --- 0.35898 0.36006 0.36102 0.36219 0.37391 Eigenvalues --- 0.38757 0.40520 0.41041 0.42688 0.42879 Eigenvalues --- 0.43413 0.45172 0.45804 0.46112 0.46697 Eigenvalues --- 0.47015 0.47306 0.47456 0.47886 0.48073 Eigenvalues --- 0.48613 0.48711 0.49725 0.51423 0.52520 Eigenvalues --- 0.52947 0.53350 0.54329 0.55912 0.59944 Eigenvalues --- 0.65071 0.66636 1.30961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.80058851D-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= 2.80056904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00001 0.00001 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00002 0.00002 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00001 0.00001 3.11844 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 -0.00001 -0.00001 -3.11633 D13 0.03444 -0.00000 0.00000 -0.00001 -0.00001 0.03444 D14 -1.55817 -0.00000 0.00000 -0.00001 -0.00001 -1.55819 D15 2.58269 -0.00000 0.00000 -0.00001 -0.00001 2.58267 D16 0.54315 -0.00000 0.00000 -0.00001 -0.00001 0.54314 D17 1.55403 -0.00000 0.00000 -0.00001 -0.00001 1.55403 D18 -0.58829 -0.00000 0.00000 -0.00001 -0.00001 -0.58830 D19 -2.62783 0.00000 0.00000 -0.00001 -0.00001 -2.62784 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D29 -3.14050 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D102 0.01501 -0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.783699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926494 6.674002 2 9 0 -1.988332 10.819596 2.821614 3 9 0 2.368712 9.374732 -0.053909 4 8 0 1.084364 8.418133 4.471007 5 7 0 1.125677 11.198105 5.088916 6 7 0 2.144323 10.918982 5.933752 7 7 0 2.700474 12.625145 4.565937 8 7 0 -0.492535 7.381471 6.490037 9 7 0 3.769634 4.254530 11.989565 10 6 0 3.060405 11.797996 5.581545 11 6 0 1.478392 12.214617 4.284368 12 6 0 -0.101737 10.427995 5.116291 13 6 0 -0.055007 9.191341 4.180187 14 6 0 -1.351354 8.339592 4.374188 15 6 0 -1.369544 7.118382 3.444126 16 6 0 -1.478633 7.879735 5.803601 17 6 0 -2.193945 7.228492 8.034323 18 6 0 -0.874660 7.012514 7.765523 19 6 0 2.985508 4.722234 11.278207 20 6 0 0.120908 6.429460 8.682175 21 6 0 -0.114447 6.371108 10.060135 22 6 0 0.818297 5.809786 10.914035 23 6 0 2.013882 5.301490 10.396965 24 6 0 2.264282 5.361321 9.023432 25 6 0 1.322268 5.921822 8.177750 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179547 9.294256 1.966899 28 6 0 1.284309 9.733449 0.659021 29 6 0 0.321856 10.524078 0.058193 30 6 0 -0.789950 10.885349 0.808456 31 6 0 -0.892053 10.445684 2.114851 32 1 0 4.019514 11.849518 6.077704 33 1 0 0.822111 12.620298 3.528112 34 1 0 0.911358 7.972174 5.323319 35 1 0 -2.207658 8.975372 4.141050 36 1 0 -2.744217 7.002661 8.934926 37 1 0 -1.027467 6.781920 10.475336 38 1 0 0.629011 5.770675 11.980294 39 1 0 3.191430 4.966978 8.624137 40 1 0 1.510890 5.962794 7.112269 41 1 0 1.954272 8.676524 2.399725 42 1 0 0.442384 10.846393 -0.968797 43 1 0 -1.578166 11.502449 0.394351 44 1 0 -0.929921 11.080881 4.842110 45 1 0 -0.239459 10.104774 6.147347 46 1 0 -0.487738 6.499154 3.617003 47 1 0 -2.260812 6.514965 3.627521 48 1 0 -1.377723 7.428442 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647494 4.234263 4.799948 0.000000 5 N 5.482483 3.870527 5.596291 2.848116 0.000000 6 N 5.978549 5.174371 6.187661 3.085025 1.352515 7 N 7.666057 5.318606 5.658466 4.507746 2.188592 8 N 2.551342 5.245516 7.415056 2.763650 4.375894 9 N 9.341927 12.661185 13.161472 9.004165 10.140153 10 C 7.255795 5.836457 6.173249 4.069583 2.084640 11 C 6.630191 4.012968 5.261014 3.821438 1.343504 12 C 4.118000 2.996354 5.826101 2.421316 1.449264 13 C 4.045235 2.869613 4.882174 1.407336 2.499380 14 C 2.847170 2.994436 5.875241 2.438907 3.849366 15 C 3.697684 3.803867 5.594812 2.960658 5.057232 16 C 1.734486 4.218391 7.165718 2.938474 4.278409 17 C 1.718345 6.333295 9.531195 4.985958 5.954254 18 C 2.539999 6.338484 8.788803 4.082570 5.355814 19 C 8.187284 11.551228 12.265523 7.975712 9.148945 20 C 3.984752 7.620260 9.489279 4.755733 6.054837 21 C 4.699587 8.700384 10.838899 6.071722 7.039235 22 C 6.072200 9.922834 11.636513 6.956067 7.941062 23 C 6.758094 10.190837 11.222209 6.759766 7.983380 24 C 6.291533 9.291934 9.925548 5.609000 7.130560 25 C 4.977334 7.977245 8.987649 4.475277 6.117083 26 C 5.273787 2.369922 3.620821 2.360742 3.012520 27 C 6.427622 3.618378 2.346115 2.654658 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836239 3.613972 2.350146 4.948672 5.138931 30 C 6.924437 2.343768 3.605938 4.797342 4.699977 31 C 5.611072 1.356890 4.059932 3.683567 3.671843 32 H 8.044469 6.910649 6.815159 4.792805 3.126712 33 H 6.809602 3.411783 5.075092 4.314629 2.133282 34 H 4.117643 4.772268 5.745053 0.977366 3.241528 35 H 2.847754 2.278196 6.220959 3.355115 4.117052 36 H 2.453566 7.246581 10.609804 6.048816 6.882560 37 H 4.423290 8.706638 11.363174 6.571833 7.290558 38 H 6.768763 10.780700 12.682186 7.975322 8.786055 39 H 7.115189 9.734082 9.767991 5.796437 7.456009 40 H 4.919348 7.364971 7.983188 3.631374 5.625907 41 H 6.569712 4.507202 2.584488 2.261352 3.778450 42 H 8.867834 4.502923 2.591051 5.991665 6.106265 43 H 7.360811 2.554630 4.506213 5.763783 5.426079 44 H 4.183464 2.295846 6.145155 3.359359 2.073677 45 H 3.538770 3.824922 6.766912 2.721650 2.044320 46 H 4.193431 4.642267 5.468442 2.623606 5.181677 47 H 3.433377 4.387890 6.569908 3.940015 5.961189 48 H 4.592875 3.471641 4.882135 3.367358 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447073 6.433785 0.000000 9 N 9.150379 11.239242 7.628149 0.000000 10 C 1.317543 1.358377 5.740595 9.923185 0.000000 11 C 2.200591 1.319582 5.666466 11.312950 2.087823 12 C 2.440102 3.603158 3.364700 10.017039 3.477428 13 C 3.301028 4.419557 2.966895 9.999318 4.297004 14 C 4.615761 5.900851 2.476365 10.045209 5.734273 15 C 5.743697 6.938871 3.180555 10.374841 6.789093 16 C 4.730726 6.443265 1.300711 8.885526 6.000411 17 C 6.070641 8.069009 2.302828 7.749366 7.382728 18 C 5.265941 7.383804 1.381671 6.857002 6.569272 19 C 8.226207 10.372648 6.488058 1.157424 9.084271 20 C 5.639490 7.872998 2.467409 5.383526 6.861175 21 C 6.543106 8.787661 3.729529 4.825835 7.719363 22 C 7.257096 9.502108 4.874447 3.505136 8.325932 23 C 7.175897 9.386598 5.086505 2.591364 8.154021 24 C 6.359883 8.533620 4.254308 3.505570 7.342423 25 C 5.539215 7.738164 2.876188 4.826946 6.655134 26 C 4.021798 4.375269 4.426476 11.336559 4.656882 27 C 4.393910 4.490327 5.187811 11.513524 4.782469 28 C 5.474295 5.062748 6.533738 12.828743 5.625666 29 C 6.164376 5.512899 7.204709 13.912299 6.295231 30 C 5.905908 5.415590 6.681764 13.775876 6.200043 31 C 4.901795 4.864578 5.356424 12.552757 5.428503 32 H 2.098323 2.151024 6.363336 9.627896 1.081073 33 H 3.229524 2.146008 6.160081 12.258473 3.146860 34 H 3.252154 5.042291 1.918614 8.150427 4.395679 35 H 5.092263 6.131161 3.316611 10.936799 6.147741 36 H 6.945678 8.963541 3.345303 7.701513 8.242211 37 H 6.913864 9.108338 4.065492 5.629633 8.113008 38 H 8.084671 10.307639 5.830562 3.487448 9.120540 39 H 6.615207 8.680873 4.894463 3.488268 7.479127 40 H 5.133609 7.230895 2.532495 5.639868 6.228458 41 H 4.189759 4.565183 4.939097 10.715158 4.592504 42 H 7.109644 6.236682 8.277316 14.914503 7.118045 43 H 6.699427 6.080241 7.437637 14.682653 6.964960 44 H 3.266324 3.954844 4.073402 10.943994 4.121131 45 H 2.528038 4.182862 2.756422 9.188563 3.751830 46 H 5.641804 6.970864 3.005467 9.657295 6.672816 47 H 6.642235 7.926493 3.474425 10.554602 7.748805 48 H 6.090227 6.952536 4.187037 11.338822 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918801 2.562606 1.535154 0.000000 16 C 5.462899 2.976888 2.526360 1.506947 2.481669 17 C 7.239452 4.809268 4.825163 3.916770 4.664940 18 C 6.687090 4.391053 4.274781 3.672810 4.350930 19 C 10.359584 8.947402 8.921857 8.919593 9.277975 20 C 7.392666 5.362218 5.284584 4.937096 5.489372 21 C 8.369183 6.395317 6.521583 6.142871 6.775342 22 C 9.241757 7.469146 7.585663 7.340089 7.892946 23 C 9.243480 7.657833 7.619683 7.538483 7.942961 24 C 8.369230 6.821655 6.595845 6.599878 6.886262 25 C 7.401490 5.630800 5.344824 5.240319 5.575374 26 C 3.313427 2.515640 1.525462 2.537343 2.997910 27 C 3.740117 3.584093 2.536407 3.621034 3.662580 28 C 4.397386 4.719192 3.806082 4.763615 4.651701 29 C 4.696387 5.076714 4.348454 5.118537 5.091576 30 C 4.358245 4.386371 3.844265 4.417069 4.633867 31 C 3.668098 3.103797 2.557272 3.122689 3.614680 32 H 3.131557 4.464275 5.221895 6.638356 7.639457 33 H 1.080373 2.860420 3.598928 4.874858 5.922962 34 H 4.404460 2.664634 1.930538 2.481071 3.076173 35 H 4.909197 2.737903 2.163812 1.091708 2.153264 36 H 8.162267 5.770406 5.884702 4.952554 5.661449 37 H 8.609391 6.547534 6.810278 6.305177 7.047562 38 H 10.073386 8.327013 8.544618 8.268859 8.869988 39 H 8.619534 7.278231 6.937816 7.076262 7.229352 40 H 6.861732 5.150001 4.633859 4.619382 4.804950 41 H 4.036885 3.830738 2.733547 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168390 6.054340 43 H 4.998196 5.062708 4.689754 5.088635 5.344595 44 H 2.719634 1.089644 2.184943 2.812690 4.224810 45 H 3.297445 1.089273 2.176718 2.737932 4.183662 46 H 6.080918 4.222872 2.784296 2.169418 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884182 4.244415 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451978 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287691 6.766973 27 C 4.877199 7.243028 6.561262 10.529261 7.377174 28 C 6.126729 8.530424 7.909931 11.864800 8.754476 29 C 6.576019 8.989371 8.553694 12.909111 9.548787 30 C 5.870219 8.219303 7.962839 12.722176 9.092857 31 C 4.531562 6.861880 6.611888 11.478696 7.764399 32 H 6.787040 7.986821 7.085074 8.883275 7.166549 33 H 5.739705 7.646836 7.230624 11.274914 8.085946 34 H 2.439523 4.188737 3.174141 7.094005 3.779774 35 H 2.120371 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858705 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899599 7.145151 6.289958 9.773807 6.919515 42 H 7.639158 10.054630 9.629204 13.927021 10.618564 43 H 6.511064 8.775822 8.659597 13.610906 9.864588 44 H 3.387165 5.160317 5.010091 9.858312 6.122586 45 H 2.569924 3.956474 3.547400 8.105422 4.479191 46 H 2.769312 4.791220 4.198031 8.597379 5.102085 47 H 2.685093 4.464693 4.392270 9.448320 5.588329 48 H 3.436944 5.698715 5.407158 10.257731 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398267 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031434 9.070341 9.025229 7.924662 6.718127 27 C 8.701706 9.608500 9.365058 8.151030 7.068829 28 C 10.081806 10.989887 10.723903 9.488901 8.429782 29 C 10.838652 11.845687 11.705921 10.526281 9.386628 30 C 10.316407 11.422369 11.444669 10.359973 9.132609 31 C 8.962945 10.091704 10.173525 9.140115 7.882086 32 H 7.934882 8.373544 8.096619 7.338586 6.842726 33 H 9.088281 10.046638 10.107740 9.217979 8.169386 34 H 5.104226 5.995055 5.838664 4.726288 3.538441 35 H 6.797007 8.065399 8.393765 7.543028 6.170858 36 H 2.929275 4.246332 5.260328 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262954 9.055500 8.680452 7.413513 6.432214 42 H 11.915350 12.911638 12.743472 11.543395 10.425205 43 H 11.040857 12.198902 12.304755 11.266716 10.006858 44 H 7.076351 8.228546 8.539540 7.771728 6.543297 45 H 5.409787 6.502852 6.797671 6.086126 4.904957 46 H 6.455207 7.444973 7.325325 6.172338 4.940632 47 H 6.782780 7.941755 8.097586 7.136051 5.821929 48 H 7.837317 8.942424 8.944932 7.838032 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625070 5.611906 6.428158 7.187765 7.198996 33 H 3.166875 3.691572 4.096243 4.084695 3.606289 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308987 8.318698 9.600877 10.029834 9.215961 37 H 8.331234 9.142005 10.507896 11.150843 10.504433 38 H 10.045605 10.629524 12.012669 12.838445 12.368642 39 H 8.148571 8.190960 9.476257 10.606188 10.581275 40 H 5.904625 6.138669 7.477539 8.484050 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988574 4.921039 4.976227 4.040815 45 H 3.461033 4.488503 5.708019 6.129330 5.423661 46 H 3.319627 3.649011 4.727629 5.433285 5.217085 47 H 4.007775 4.724214 5.633695 5.956784 5.404703 48 H 2.671911 3.194787 3.927239 4.236249 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465171 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026282 4.983552 0.000000 35 H 2.828094 7.126641 4.779193 3.483164 0.000000 36 H 7.861193 8.797942 8.573808 5.229426 5.211596 37 H 9.129032 8.395935 9.261291 5.631965 6.806414 38 H 11.022537 9.126248 10.880901 7.017238 8.931434 39 H 9.437260 7.385079 9.495075 5.012518 8.081797 40 H 7.130542 6.482055 7.592296 2.756336 5.633060 41 H 3.363428 5.278318 4.255396 3.182950 4.521413 42 H 3.383810 7.965883 4.849033 6.933382 6.052600 43 H 2.132515 7.984671 4.102606 6.554029 4.562908 44 H 2.800509 5.158914 2.676941 3.644987 2.560716 45 H 4.099162 4.603024 3.783541 2.559567 3.028958 46 H 4.242056 7.415980 6.260353 2.653069 3.060131 47 H 4.428569 8.596705 6.840277 3.880961 2.513988 48 H 3.069161 7.887773 5.750826 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221099 8.814521 10.098889 7.350823 5.456096 42 H 11.091097 12.233094 13.909590 11.582277 9.502361 43 H 9.723641 11.145085 13.113311 11.540832 9.239072 44 H 6.055963 7.086876 9.032288 8.286681 6.107863 45 H 4.864927 5.513057 7.318601 6.656008 4.598999 46 H 5.798752 6.885347 8.468910 6.399628 4.061905 47 H 5.351642 6.963115 8.869828 7.555752 5.164697 48 H 6.691875 8.110826 9.929616 8.105670 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479368 5.975353 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770075 0.000000 46 H 3.490862 6.386954 6.050412 4.763259 4.411891 47 H 4.893542 6.869838 5.982841 4.908572 4.829298 48 H 3.558076 5.131266 4.544442 4.417573 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449454693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 -0.000000149 0.000000788 0.000000364 2 9 0.000000531 0.000001100 0.000000642 3 9 -0.000000222 0.000000325 -0.000000218 4 8 -0.000000018 -0.000000196 -0.000000044 5 7 0.000000759 0.000000285 0.000000273 6 7 0.000000833 -0.000000606 0.000000308 7 7 0.000001129 -0.000000351 0.000000460 8 7 -0.000000419 0.000000370 -0.000000181 9 7 -0.000000554 -0.000002082 -0.000001227 10 6 0.000000919 -0.000001092 0.000000206 11 6 0.000000825 -0.000000433 0.000000588 12 6 0.000000517 -0.000000185 0.000000331 13 6 -0.000000196 0.000000644 -0.000000048 14 6 -0.000000180 0.000000664 0.000000238 15 6 -0.000000582 0.000000987 0.000000040 16 6 0.000000383 0.000000103 0.000000172 17 6 -0.000000220 0.000000238 0.000000028 18 6 -0.000000097 -0.000000063 -0.000000236 19 6 -0.000000300 -0.000001892 -0.000000905 20 6 -0.000000213 -0.000000512 -0.000000231 21 6 -0.000000108 -0.000000681 -0.000000428 22 6 -0.000000027 -0.000001174 -0.000000601 23 6 -0.000000459 -0.000001295 -0.000000803 24 6 -0.000000472 -0.000001166 -0.000000704 25 6 -0.000000436 -0.000000753 -0.000000562 26 6 -0.000000040 0.000000562 0.000000305 27 6 -0.000000025 0.000000356 -0.000000119 28 6 -0.000000523 0.000000591 0.000000446 29 6 0.000000024 0.000000977 0.000000228 30 6 0.000000219 0.000001142 0.000000472 31 6 -0.000000063 0.000000980 0.000000726 32 1 0.000001067 -0.000001144 0.000000131 33 1 0.000000947 0.000000254 0.000000686 34 1 -0.000000204 -0.000000207 -0.000000112 35 1 -0.000000047 0.000001027 0.000000342 36 1 -0.000000027 0.000000282 0.000000129 37 1 0.000000062 -0.000000527 -0.000000142 38 1 -0.000000044 -0.000001268 -0.000000506 39 1 -0.000000668 -0.000001357 -0.000000953 40 1 -0.000000547 -0.000000601 -0.000000607 41 1 -0.000000337 0.000000081 -0.000000232 42 1 -0.000000118 0.000001110 0.000000413 43 1 0.000000262 0.000001461 0.000000748 44 1 0.000000631 0.000000531 0.000000502 45 1 0.000000550 0.000000076 0.000000395 46 1 -0.000000834 0.000000549 -0.000000265 47 1 -0.000000842 0.000001056 -0.000000043 48 1 -0.000000686 0.000001046 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 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 0.000000311 RMS 0.000000077 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 90 122 DE= 5.05D-11 DEPred=-4.78D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00258 0.00298 0.00319 0.00450 0.00506 Eigenvalues --- 0.00867 0.01018 0.01299 0.01549 0.01658 Eigenvalues --- 0.01848 0.01966 0.02088 0.02126 0.02131 Eigenvalues --- 0.02177 0.02189 0.02221 0.02230 0.02234 Eigenvalues --- 0.02238 0.02243 0.02264 0.02274 0.02287 Eigenvalues --- 0.02294 0.02299 0.02319 0.02349 0.02484 Eigenvalues --- 0.02522 0.02869 0.03044 0.03361 0.04401 Eigenvalues --- 0.04755 0.04822 0.05215 0.05446 0.05544 Eigenvalues --- 0.05613 0.05982 0.06664 0.07095 0.07334 Eigenvalues --- 0.07730 0.08441 0.08585 0.09595 0.12761 Eigenvalues --- 0.15359 0.15615 0.15857 0.15969 0.15982 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16025 0.16122 0.16240 0.17308 0.17896 Eigenvalues --- 0.18883 0.19419 0.21533 0.22024 0.22160 Eigenvalues --- 0.22692 0.23034 0.23236 0.23401 0.23730 Eigenvalues --- 0.24121 0.24528 0.24791 0.24993 0.25013 Eigenvalues --- 0.25095 0.25327 0.25797 0.26729 0.27050 Eigenvalues --- 0.28335 0.29369 0.29472 0.30397 0.31099 Eigenvalues --- 0.33033 0.33552 0.33692 0.34534 0.34658 Eigenvalues --- 0.34703 0.34961 0.34985 0.35244 0.35488 Eigenvalues --- 0.35540 0.35573 0.35603 0.35629 0.35726 Eigenvalues --- 0.35963 0.36012 0.36132 0.36219 0.37397 Eigenvalues --- 0.39217 0.40594 0.41120 0.42781 0.42934 Eigenvalues --- 0.43412 0.45260 0.46023 0.46114 0.46695 Eigenvalues --- 0.47223 0.47358 0.47476 0.47887 0.48133 Eigenvalues --- 0.48613 0.48833 0.50363 0.51432 0.52638 Eigenvalues --- 0.52945 0.53426 0.54501 0.55912 0.59977 Eigenvalues --- 0.64966 0.66693 1.31061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.20969605D-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: 0.56997 0.43003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 -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 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.545762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926470 6.673993 2 9 0 -1.988326 10.819607 2.821624 3 9 0 2.368701 9.374728 -0.053917 4 8 0 1.084362 8.418122 4.471001 5 7 0 1.125687 11.198095 5.088916 6 7 0 2.144339 10.918962 5.933743 7 7 0 2.700486 12.625131 4.565934 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769639 4.254563 11.989580 10 6 0 3.060421 11.797974 5.581535 11 6 0 1.478401 12.214610 4.284372 12 6 0 -0.101729 10.427988 5.116294 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351357 8.339594 4.374187 15 6 0 -1.369556 7.118389 3.444121 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193952 7.228470 8.034314 18 6 0 -0.874663 7.012507 7.765521 19 6 0 2.985512 4.722259 11.278218 20 6 0 0.120907 6.429460 8.682175 21 6 0 -0.114460 6.371091 10.060133 22 6 0 0.818285 5.809777 10.914036 23 6 0 2.013884 5.301507 10.396972 24 6 0 2.264295 5.361356 9.023443 25 6 0 1.322280 5.921849 8.177757 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179542 9.294253 1.966895 28 6 0 1.284302 9.733449 0.659017 29 6 0 0.321852 10.524086 0.058195 30 6 0 -0.789950 10.885360 0.808463 31 6 0 -0.892052 10.445692 2.114857 32 1 0 4.019535 11.849488 6.077686 33 1 0 0.822116 12.620300 3.528125 34 1 0 0.911357 7.972167 5.323314 35 1 0 -2.207658 8.975379 4.141055 36 1 0 -2.744226 7.002631 8.934914 37 1 0 -1.027492 6.781882 10.475330 38 1 0 0.628989 5.770651 11.980292 39 1 0 3.191455 4.967033 8.624152 40 1 0 1.510911 5.962834 7.112278 41 1 0 1.954264 8.676514 2.399716 42 1 0 0.442378 10.846403 -0.968794 43 1 0 -1.578163 11.502465 0.394362 44 1 0 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6.333299 9.531197 4.985961 5.954267 18 C 2.539999 6.338483 8.788806 4.082572 5.355815 19 C 8.187284 11.551220 12.265530 7.975712 9.148926 20 C 3.984752 7.620256 9.489283 4.755734 6.054830 21 C 4.699586 8.700384 10.838909 6.071730 7.039242 22 C 6.072199 9.922832 11.636523 6.956074 7.941063 23 C 6.758094 10.190830 11.222216 6.759766 7.983364 24 C 6.291534 9.291924 9.925549 5.608992 7.130529 25 C 4.977336 7.977236 8.987649 4.475268 6.117054 26 C 5.273791 2.369921 3.620821 2.360742 3.012519 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836241 3.613972 2.350146 4.948673 5.138929 30 C 6.924440 2.343768 3.605938 4.797342 4.699974 31 C 5.611077 1.356890 4.059933 3.683567 3.671840 32 H 8.044491 6.910643 6.815148 4.792802 3.126712 33 H 6.809615 3.411777 5.075105 4.314637 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278196 6.220960 3.355115 4.117050 36 H 2.453566 7.246585 10.609805 6.048820 6.882576 37 H 4.423288 8.706642 11.363187 6.571847 7.290580 38 H 6.768761 10.780700 12.682199 7.975332 8.786064 39 H 7.115191 9.734068 9.767988 5.796423 7.455966 40 H 4.919351 7.364958 7.983181 3.631353 5.625864 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106263 43 H 7.360814 2.554630 4.506214 5.763784 5.426075 44 H 4.183481 2.295842 6.145156 3.359359 2.073677 45 H 3.538790 3.824921 6.766913 2.721651 2.044321 46 H 4.193419 4.642267 5.468441 2.623608 5.181680 47 H 3.433359 4.387888 6.569906 3.940016 5.961190 48 H 4.592865 3.471640 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447065 6.433779 0.000000 9 N 9.150354 11.239218 7.628150 0.000000 10 C 1.317543 1.358377 5.740588 9.923159 0.000000 11 C 2.200591 1.319582 5.666459 11.312928 2.087823 12 C 2.440102 3.603158 3.364691 10.017022 3.477428 13 C 3.301025 4.419557 2.966893 9.999314 4.297001 14 C 4.615760 5.900850 2.476366 10.045212 5.734271 15 C 5.743695 6.938871 3.180564 10.374859 6.789091 16 C 4.730729 6.443267 1.300711 8.885526 6.000414 17 C 6.070658 8.069023 2.302828 7.749366 7.382745 18 C 5.265944 7.383806 1.381671 6.857002 6.569275 19 C 8.226184 10.372627 6.488059 1.157424 9.084247 20 C 5.639484 7.872992 2.467409 5.383526 6.861170 21 C 6.543118 8.787671 3.729530 4.825835 7.719376 22 C 7.257100 9.502112 4.874448 3.505135 8.325938 23 C 7.175879 9.386581 5.086506 2.591364 8.154003 24 C 6.359844 8.533585 4.254308 3.505570 7.342383 25 C 5.539180 7.738134 2.876188 4.826946 6.655099 26 C 4.021793 4.375267 4.426475 11.336558 4.656877 27 C 4.393905 4.490327 5.187812 11.513527 4.782463 28 C 5.474288 5.062747 6.533738 12.828747 5.625659 29 C 6.164369 5.512895 7.204709 13.912300 6.295223 30 C 5.905902 5.415583 6.681763 13.775874 6.200035 31 C 4.901790 4.864573 5.356422 12.552753 5.428496 32 H 2.098323 2.151024 6.363329 9.627867 1.081073 33 H 3.229524 2.146008 6.160076 12.258453 3.146860 34 H 3.252148 5.042290 1.918613 8.150426 4.395674 35 H 5.092261 6.131158 3.316610 10.936798 6.147738 36 H 6.945700 8.963559 3.345303 7.701513 8.242233 37 H 6.913895 9.108366 4.065494 5.629633 8.113041 38 H 8.084686 10.307653 5.830563 3.487448 9.120558 39 H 6.615150 8.680821 4.894462 3.488268 7.479067 40 H 5.133554 7.230848 2.532493 5.639868 6.228404 41 H 4.189755 4.565186 4.939098 10.715164 4.592500 42 H 7.109638 6.236677 8.277316 14.914505 7.118036 43 H 6.699421 6.080234 7.437636 14.682648 6.964952 44 H 3.266325 3.954843 4.073393 10.943975 4.121131 45 H 2.528040 4.182863 2.756411 9.188542 3.751832 46 H 5.641804 6.970866 3.005479 9.657319 6.672816 47 H 6.642234 7.926492 3.474437 10.554627 7.748803 48 H 6.090223 6.952533 4.187044 11.338840 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976889 2.526361 1.506948 2.481668 17 C 7.239463 4.809277 4.825167 3.916770 4.664935 18 C 6.687090 4.391052 4.274782 3.672810 4.350934 19 C 10.359565 8.947386 8.921854 8.919596 9.277992 20 C 7.392660 5.362210 5.284583 4.937097 5.489382 21 C 8.369190 6.395320 6.521587 6.142873 6.775348 22 C 9.241758 7.469144 7.585666 7.340091 7.892956 23 C 9.243464 7.657819 7.619680 7.538485 7.942976 24 C 8.369200 6.821631 6.595836 6.599880 6.886282 25 C 7.401463 5.630776 5.344815 5.240321 5.575392 26 C 3.313427 2.515640 1.525462 2.537343 2.997909 27 C 3.740122 3.584094 2.536407 3.621033 3.662579 28 C 4.397389 4.719192 3.806082 4.763614 4.651699 29 C 4.696387 5.076713 4.348454 5.118537 5.091574 30 C 4.358242 4.386370 3.844265 4.417069 4.633865 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221892 6.638354 7.639454 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404460 2.664631 1.930538 2.481072 3.076178 35 H 4.909195 2.737901 2.163812 1.091708 2.153264 36 H 8.162282 5.770418 5.884707 4.952553 5.661442 37 H 8.609412 6.547548 6.810289 6.305180 7.047563 38 H 10.073395 8.327017 8.544624 8.268861 8.869995 39 H 8.619491 7.278198 6.937802 7.076264 7.229376 40 H 6.861692 5.149967 4.633842 4.619384 4.804974 41 H 4.036892 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168389 6.054338 43 H 4.998192 5.062707 4.689753 5.088635 5.344593 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080922 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753894 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877199 7.243031 6.561264 10.529264 7.377177 28 C 6.126729 8.530426 7.909933 11.864804 8.754478 29 C 6.576019 8.989373 8.553695 12.909113 9.548789 30 C 5.870220 8.219306 7.962840 12.722174 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764398 32 H 6.787044 7.986840 7.085079 8.883250 7.166545 33 H 5.739707 7.646845 7.230624 11.274896 8.085940 34 H 2.439524 4.188740 3.174143 7.094004 3.779775 35 H 2.120371 4.267241 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022188 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054632 9.629206 13.927023 10.618565 43 H 6.511064 8.775825 8.659597 13.610902 9.864587 44 H 3.387165 5.160326 5.010088 9.858295 6.122577 45 H 2.569927 3.956487 3.547398 8.105403 4.479181 46 H 2.769311 4.791215 4.198037 8.597402 5.102098 47 H 2.685093 4.464686 4.392276 9.448343 5.588342 48 H 3.436944 5.698711 5.407161 10.257748 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031439 9.070345 9.025227 7.924656 6.718120 27 C 8.701714 9.608507 9.365060 8.151027 7.068825 28 C 10.081814 10.989894 10.723907 9.488899 8.429779 29 C 10.838658 11.845693 11.705922 10.526278 9.386625 30 C 10.316410 11.422371 11.444668 10.359968 9.132603 31 C 8.962948 10.091705 10.173522 9.140107 7.882079 32 H 7.934900 8.373553 8.096600 7.338542 6.842688 33 H 9.088285 10.046637 10.107725 9.217954 8.169363 34 H 5.104233 5.995061 5.838664 4.726280 3.538432 35 H 6.797006 8.065398 8.393763 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055511 8.680457 7.413511 6.432211 42 H 11.915356 12.911644 12.743475 11.543393 10.425202 43 H 11.040859 12.198902 12.304752 11.266710 10.006852 44 H 7.076352 8.228542 8.539525 7.771704 6.543274 45 H 5.409789 6.502847 6.797654 6.086097 4.904930 46 H 6.455215 7.444986 7.325345 6.172363 4.940655 47 H 6.782785 7.941765 8.097607 7.136079 5.821956 48 H 7.837323 8.942433 8.944947 7.838051 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611897 6.428148 7.187755 7.198986 33 H 3.166881 3.691583 4.096254 4.084702 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308991 8.318701 9.600879 10.029837 9.215964 37 H 8.331244 9.142017 10.507908 11.150852 10.504440 38 H 10.045611 10.629535 12.012680 12.838453 12.368646 39 H 8.148561 8.190952 9.476251 10.606181 10.581266 40 H 5.904612 6.138658 7.477531 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649011 4.727628 5.433285 5.217084 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671909 3.194785 3.927236 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026277 4.983554 0.000000 35 H 2.828095 7.126638 4.779191 3.483164 0.000000 36 H 7.861196 8.797968 8.573819 5.229430 5.211596 37 H 9.129039 8.395974 9.261308 5.631978 6.806413 38 H 11.022540 9.126271 10.880906 7.017247 8.931433 39 H 9.437249 7.385012 9.495039 5.012505 8.081796 40 H 7.130530 6.481996 7.592262 2.756315 5.633059 41 H 3.363428 5.278311 4.255409 3.182953 4.521414 42 H 3.383810 7.965871 4.849040 6.933383 6.052601 43 H 2.132515 7.984662 4.102604 6.554029 4.562909 44 H 2.800507 5.158916 2.676937 3.644983 2.560713 45 H 4.099161 4.603026 3.783540 2.559563 3.028957 46 H 4.242055 7.415979 6.260359 2.653077 3.060131 47 H 4.428567 8.596704 6.840278 3.880967 2.513987 48 H 3.069159 7.887767 5.750828 3.754144 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814536 10.098903 7.350816 5.456085 42 H 11.091098 12.233103 13.909598 11.582272 9.502354 43 H 9.723644 11.145091 13.113314 11.540823 9.239064 44 H 6.055975 7.086887 9.032288 8.286649 6.107833 45 H 4.864942 5.513073 7.318603 6.655971 4.598961 46 H 5.798745 6.885350 8.468921 6.399658 4.061936 47 H 5.351632 6.963112 8.869834 7.555787 5.164732 48 H 6.691869 8.110827 9.929623 8.105693 5.719934 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490862 6.386953 6.050411 4.763258 4.411892 47 H 4.893541 6.869835 5.982838 4.908569 4.829299 48 H 3.558074 5.131263 4.544440 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451113640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000009 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000011 0.000000789 0.000000308 2 9 0.000000329 0.000001144 0.000000679 3 9 -0.000000390 0.000000388 -0.000000090 4 8 -0.000000152 -0.000000037 -0.000000104 5 7 0.000000711 -0.000000186 0.000000364 6 7 0.000000754 -0.000000577 0.000000276 7 7 0.000001097 -0.000000537 0.000000452 8 7 -0.000000213 -0.000000022 -0.000000196 9 7 -0.000000369 -0.000002238 -0.000001080 10 6 0.000000960 -0.000000797 0.000000239 11 6 0.000000949 -0.000000137 0.000000478 12 6 0.000000524 0.000000178 0.000000369 13 6 0.000000049 0.000000316 0.000000159 14 6 -0.000000195 0.000000659 0.000000165 15 6 -0.000000648 0.000000844 -0.000000056 16 6 -0.000000161 0.000000508 0.000000079 17 6 -0.000000063 0.000000311 0.000000068 18 6 -0.000000219 -0.000000043 -0.000000023 19 6 -0.000000724 -0.000001598 -0.000001263 20 6 -0.000000220 -0.000000503 -0.000000372 21 6 -0.000000048 -0.000000659 -0.000000271 22 6 0.000000030 -0.000001152 -0.000000582 23 6 -0.000000284 -0.000001415 -0.000000680 24 6 -0.000000528 -0.000001246 -0.000000624 25 6 -0.000000405 -0.000000815 -0.000000566 26 6 0.000000009 0.000000572 0.000000236 27 6 -0.000000193 0.000000387 0.000000059 28 6 -0.000000234 0.000000585 0.000000094 29 6 -0.000000060 0.000000959 0.000000361 30 6 0.000000117 0.000001135 0.000000553 31 6 0.000000206 0.000000934 0.000000458 32 1 0.000001029 -0.000001173 0.000000165 33 1 0.000000969 0.000000188 0.000000660 34 1 -0.000000167 -0.000000142 -0.000000166 35 1 -0.000000020 0.000000962 0.000000395 36 1 -0.000000026 0.000000294 0.000000106 37 1 0.000000088 -0.000000436 -0.000000142 38 1 -0.000000026 -0.000001193 -0.000000551 39 1 -0.000000708 -0.000001420 -0.000000983 40 1 -0.000000563 -0.000000659 -0.000000619 41 1 -0.000000310 0.000000082 -0.000000160 42 1 -0.000000088 0.000001101 0.000000396 43 1 0.000000258 0.000001436 0.000000747 44 1 0.000000673 0.000000476 0.000000605 45 1 0.000000541 0.000000052 0.000000351 46 1 -0.000000809 0.000000570 -0.000000259 47 1 -0.000000799 0.000001081 -0.000000046 48 1 -0.000000683 0.000001034 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 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 0.000000400 RMS 0.000000079 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 90 123 DE= -7.14D-11 DEPred=-2.55D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00284 0.00295 0.00364 0.00451 0.00813 Eigenvalues --- 0.00866 0.01061 0.01268 0.01628 0.01658 Eigenvalues --- 0.01852 0.01964 0.02103 0.02126 0.02133 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02309 0.02342 0.02370 0.02484 Eigenvalues --- 0.02525 0.02855 0.03013 0.03341 0.04386 Eigenvalues --- 0.04791 0.04889 0.05210 0.05427 0.05544 Eigenvalues --- 0.05612 0.06001 0.06658 0.07101 0.07504 Eigenvalues --- 0.07750 0.08364 0.08533 0.09592 0.12754 Eigenvalues --- 0.15330 0.15434 0.15856 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16108 0.16235 0.17296 0.17910 Eigenvalues --- 0.18877 0.19408 0.21512 0.22019 0.22050 Eigenvalues --- 0.22846 0.23070 0.23237 0.23407 0.23729 Eigenvalues --- 0.24125 0.24563 0.24813 0.24995 0.25012 Eigenvalues --- 0.25110 0.25321 0.25796 0.26540 0.27033 Eigenvalues --- 0.28308 0.29305 0.29474 0.30385 0.31051 Eigenvalues --- 0.33033 0.33334 0.33665 0.34516 0.34658 Eigenvalues --- 0.34700 0.34890 0.34981 0.35145 0.35488 Eigenvalues --- 0.35535 0.35571 0.35600 0.35622 0.35721 Eigenvalues --- 0.35918 0.36008 0.36110 0.36219 0.37396 Eigenvalues --- 0.38854 0.40550 0.41034 0.42747 0.42975 Eigenvalues --- 0.43413 0.45230 0.45919 0.46114 0.46694 Eigenvalues --- 0.47131 0.47315 0.47465 0.47888 0.48057 Eigenvalues --- 0.48613 0.48753 0.49892 0.51421 0.52541 Eigenvalues --- 0.52935 0.53334 0.54349 0.55912 0.59958 Eigenvalues --- 0.64948 0.66644 1.30968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.39475712D-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= 2.83697384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 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0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000168 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.822740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978180 7.926508 6.674008 2 9 0 -1.988335 10.819588 2.821609 3 9 0 2.368720 9.374737 -0.053905 4 8 0 1.084367 8.418138 4.471011 5 7 0 1.125670 11.198112 5.088915 6 7 0 2.144316 10.918993 5.933753 7 7 0 2.700464 12.625156 4.565935 8 7 0 -0.492534 7.381469 6.490037 9 7 0 3.769628 4.254508 11.989559 10 6 0 3.060395 11.798009 5.581546 11 6 0 1.478384 12.214623 4.284365 12 6 0 -0.101742 10.427997 5.116289 13 6 0 -0.055006 9.191343 4.180188 14 6 0 -1.351351 8.339590 4.374188 15 6 0 -1.369536 7.118379 3.444130 16 6 0 -1.478630 7.879737 5.803602 17 6 0 -2.193940 7.228506 8.034328 18 6 0 -0.874657 7.012519 7.765526 19 6 0 2.985504 4.722217 11.278202 20 6 0 0.120910 6.429459 8.682175 21 6 0 -0.114439 6.371118 10.060138 22 6 0 0.818303 5.809790 10.914035 23 6 0 2.013880 5.301479 10.396962 24 6 0 2.264273 5.361300 9.023428 25 6 0 1.322261 5.921807 8.177747 26 6 0 0.070376 9.649148 2.730454 27 6 0 1.179552 9.294259 1.966902 28 6 0 1.284314 9.733451 0.659023 29 6 0 0.321859 10.524075 0.058192 30 6 0 -0.789950 10.885342 0.808453 31 6 0 -0.892053 10.445680 2.114848 32 1 0 4.019503 11.849535 6.077706 33 1 0 0.822103 12.620301 3.528108 34 1 0 0.911360 7.972177 5.323321 35 1 0 -2.207657 8.975367 4.141047 36 1 0 -2.744211 7.002681 8.934934 37 1 0 -1.027453 6.781943 10.475341 38 1 0 0.629022 5.770687 11.980295 39 1 0 3.191415 4.966944 8.624130 40 1 0 1.510878 5.962770 7.112265 41 1 0 1.954278 8.676531 2.399730 42 1 0 0.442387 10.846389 -0.968798 43 1 0 -1.578167 11.502438 0.394345 44 1 0 -0.929927 11.080881 4.842105 45 1 0 -0.239464 10.104778 6.147346 46 1 0 -0.487730 6.499153 3.617009 47 1 0 -2.260804 6.514960 3.627524 48 1 0 -1.377714 7.428436 2.397911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918402 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647492 4.234263 4.799949 0.000000 5 N 5.482471 3.870527 5.596290 2.848116 0.000000 6 N 5.978537 5.174372 6.187660 3.085026 1.352515 7 N 7.666045 5.318607 5.658463 4.507746 2.188592 8 N 2.551342 5.245517 7.415057 2.763651 4.375899 9 N 9.341926 12.661190 13.161471 9.004166 10.140170 10 C 7.255782 5.836457 6.173246 4.069583 2.084640 11 C 6.630179 4.012969 5.261012 3.821438 1.343503 12 C 4.117988 2.996354 5.826101 2.421316 1.449264 13 C 4.045231 2.869613 4.882174 1.407336 2.499381 14 C 2.847170 2.994435 5.875242 2.438907 3.849366 15 C 3.697691 3.803865 5.594815 2.960658 5.057232 16 C 1.734486 4.218389 7.165718 2.938474 4.278407 17 C 1.718345 6.333292 9.531196 4.985956 5.954246 18 C 2.539999 6.338483 8.788804 4.082569 5.355814 19 C 8.187284 11.551233 12.265522 7.975714 9.148961 20 C 3.984752 7.620261 9.489279 4.755733 6.054842 21 C 4.699588 8.700383 10.838896 6.071718 7.039233 22 C 6.072200 9.922835 11.636509 6.956064 7.941065 23 C 6.758094 10.190841 11.222209 6.759768 7.983393 24 C 6.291532 9.291940 9.925551 5.609005 7.130581 25 C 4.977334 7.977250 8.987653 4.475283 6.117102 26 C 5.273784 2.369922 3.620821 2.360742 3.012520 27 C 6.427622 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037484 4.668441 29 C 7.836238 3.613972 2.350146 4.948673 5.138931 30 C 6.924434 2.343768 3.605938 4.797342 4.699977 31 C 5.611068 1.356890 4.059933 3.683567 3.671844 32 H 8.044456 6.910650 6.815157 4.792805 3.126712 33 H 6.809591 3.411784 5.075089 4.314629 2.133282 34 H 4.117639 4.772268 5.745053 0.977366 3.241532 35 H 2.847753 2.278194 6.220960 3.355115 4.117051 36 H 2.453566 7.246577 10.609804 6.048813 6.882549 37 H 4.423291 8.706635 11.363168 6.571826 7.290547 38 H 6.768763 10.780700 12.682181 7.975317 8.786053 39 H 7.115188 9.734090 9.767997 5.796447 7.456039 40 H 4.919347 7.364978 7.983195 3.631386 5.625934 41 H 6.569712 4.507202 2.584488 2.261353 3.778449 42 H 8.867833 4.502923 2.591051 5.991666 6.106265 43 H 7.360807 2.554630 4.506213 5.763784 5.426079 44 H 4.183452 2.295846 6.145154 3.359359 2.073677 45 H 3.538756 3.824922 6.766912 2.721651 2.044320 46 H 4.193438 4.642267 5.468446 2.623607 5.181678 47 H 3.433389 4.387888 6.569911 3.940016 5.961189 48 H 4.592882 3.471640 4.882137 3.367357 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447078 6.433790 0.000000 9 N 9.150399 11.239264 7.628149 0.000000 10 C 1.317543 1.358377 5.740600 9.923208 0.000000 11 C 2.200591 1.319582 5.666470 11.312968 2.087823 12 C 2.440102 3.603158 3.364704 10.017051 3.477428 13 C 3.301028 4.419557 2.966897 9.999323 4.297003 14 C 4.615761 5.900851 2.476364 10.045208 5.734273 15 C 5.743696 6.938871 3.180551 10.374832 6.789093 16 C 4.730724 6.443263 1.300711 8.885525 6.000410 17 C 6.070632 8.069001 2.302828 7.749366 7.382719 18 C 5.265941 7.383804 1.381671 6.857001 6.569271 19 C 8.226225 10.372667 6.488058 1.157424 9.084291 20 C 5.639496 7.873004 2.467409 5.383526 6.861181 21 C 6.543103 8.787658 3.729528 4.825835 7.719359 22 C 7.257098 9.502111 4.874446 3.505135 8.325934 23 C 7.175913 9.386614 5.086505 2.591364 8.154038 24 C 6.359909 8.533646 4.254308 3.505569 7.342452 25 C 5.539238 7.738186 2.876189 4.826945 6.655158 26 C 4.021798 4.375269 4.426477 11.336562 4.656882 27 C 4.393910 4.490325 5.187812 11.513525 4.782467 28 C 5.474294 5.062746 6.533738 12.828744 5.625665 29 C 6.164376 5.512898 7.204710 13.912301 6.295230 30 C 5.905908 5.415590 6.681765 13.775880 6.200043 31 C 4.901796 4.864578 5.356424 12.552761 5.428503 32 H 2.098323 2.151024 6.363341 9.627922 1.081073 33 H 3.229524 2.146008 6.160086 12.258490 3.146860 34 H 3.252158 5.042294 1.918614 8.150429 4.395682 35 H 5.092263 6.131160 3.316611 10.936799 6.147740 36 H 6.945667 8.963529 3.345303 7.701513 8.242199 37 H 6.913850 9.108325 4.065491 5.629633 8.112993 38 H 8.084667 10.307635 5.830561 3.487448 9.120536 39 H 6.615243 8.680910 4.894463 3.488267 7.479167 40 H 5.133642 7.230926 2.532495 5.639868 6.228492 41 H 4.189758 4.565181 4.939098 10.715158 4.592502 42 H 7.109644 6.236681 8.277316 14.914504 7.118044 43 H 6.699428 6.080242 7.437638 14.682657 6.964961 44 H 3.266324 3.954844 4.073406 10.944007 4.121131 45 H 2.528037 4.182862 2.756428 9.188577 3.751830 46 H 5.641805 6.970864 3.005461 9.657283 6.672816 47 H 6.642235 7.926492 3.474421 10.554591 7.748804 48 H 6.090227 6.952536 4.187033 11.338812 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544343 1.563212 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462898 2.976886 2.526359 1.506947 2.481669 17 C 7.239444 4.809261 4.825160 3.916770 4.664943 18 C 6.687090 4.391053 4.274781 3.672809 4.350928 19 C 10.359601 8.947413 8.921861 8.919592 9.277967 20 C 7.392671 5.362222 5.284585 4.937095 5.489368 21 C 8.369181 6.395316 6.521581 6.142870 6.775340 22 C 9.241759 7.469148 7.585662 7.340088 7.892942 23 C 9.243493 7.657843 7.619686 7.538482 7.942954 24 C 8.369252 6.821670 6.595852 6.599878 6.886252 25 C 7.401509 5.630814 5.344831 5.240319 5.575365 26 C 3.313426 2.515640 1.525462 2.537343 2.997911 27 C 3.740116 3.584092 2.536407 3.621035 3.662582 28 C 4.397384 4.719192 3.806082 4.763615 4.651703 29 C 4.696386 5.076713 4.348454 5.118538 5.091577 30 C 4.358245 4.386371 3.844265 4.417068 4.633867 31 C 3.668098 3.103797 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221895 6.638355 7.639457 33 H 1.080373 2.860420 3.598928 4.874858 5.922962 34 H 4.404463 2.664637 1.930539 2.481070 3.076169 35 H 4.909197 2.737902 2.163812 1.091708 2.153264 36 H 8.162257 5.770397 5.884699 4.952554 5.661453 37 H 8.609380 6.547526 6.810273 6.305176 7.047563 38 H 10.073384 8.327012 8.544616 8.268858 8.869985 39 H 8.619565 7.278251 6.937826 7.076262 7.229340 40 H 6.861759 5.150021 4.633870 4.619382 4.804938 41 H 4.036883 3.830737 2.733547 3.865126 3.816588 42 H 5.526398 6.123676 5.431264 6.168390 6.054341 43 H 4.998197 5.062708 4.689753 5.088635 5.344594 44 H 2.719634 1.089644 2.184943 2.812689 4.224809 45 H 3.297445 1.089273 2.176718 2.737932 4.183661 46 H 6.080919 4.222872 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244414 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254416 5.761671 10.287693 6.766974 27 C 4.877200 7.243028 6.561262 10.529262 7.377175 28 C 6.126729 8.530424 7.909931 11.864801 8.754476 29 C 6.576019 8.989370 8.553694 12.909113 9.548788 30 C 5.870218 8.219301 7.962839 12.722179 9.092858 31 C 4.531561 6.861877 6.611887 11.478700 7.764400 32 H 6.787039 7.986812 7.085074 8.883298 7.166555 33 H 5.739703 7.646829 7.230625 11.274928 8.085951 34 H 2.439521 4.188734 3.174140 7.094007 3.779774 35 H 2.120371 4.267241 4.332033 9.797815 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673273 3.401518 40 H 3.784774 4.022184 2.686913 4.590047 2.148122 41 H 4.899600 7.145151 6.289958 9.773807 6.919515 42 H 7.639158 10.054630 9.629204 13.927022 10.618564 43 H 6.511063 8.775820 8.659597 13.610909 9.864589 44 H 3.387163 5.160311 5.010091 9.858324 6.122591 45 H 2.569922 3.956466 3.547400 8.105435 4.479197 46 H 2.769312 4.791223 4.198029 8.597368 5.102079 47 H 2.685094 4.464699 4.392269 9.448310 5.588325 48 H 3.436945 5.698718 5.407156 10.257722 6.537263 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031432 9.070340 9.025231 7.924668 6.718132 27 C 8.701703 9.608498 9.365059 8.151034 7.068833 28 C 10.081803 10.989885 10.723904 9.488904 8.429786 29 C 10.838650 11.845686 11.705922 10.526285 9.386632 30 C 10.316405 11.422369 11.444672 10.359978 9.132613 31 C 8.962944 10.091704 10.173528 9.140120 7.882091 32 H 7.934878 8.373546 8.096638 7.338618 6.842752 33 H 9.088279 10.046641 10.107752 9.217999 8.169402 34 H 5.104222 5.995053 5.838666 4.726293 3.538447 35 H 6.797007 8.065400 8.393765 7.543029 6.170859 36 H 2.929276 4.246333 5.260328 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262951 9.055497 8.680452 7.413517 6.432218 42 H 11.915348 12.911637 12.743474 11.543399 10.425209 43 H 11.040856 12.198902 12.304757 11.266721 10.006862 44 H 7.076351 8.228550 8.539550 7.771743 6.543310 45 H 5.409787 6.502855 6.797683 6.086143 4.904974 46 H 6.455203 7.444967 7.325315 6.172325 4.940620 47 H 6.782779 7.941751 8.097577 7.136038 5.821917 48 H 7.837314 8.942420 8.944924 7.838022 6.554868 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625070 5.611904 6.428157 7.187765 7.198996 33 H 3.166875 3.691570 4.096241 4.084694 3.606289 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308985 8.318697 9.600876 10.029833 9.215959 37 H 8.331229 9.141999 10.507891 11.150838 10.504429 38 H 10.045602 10.629520 12.012665 12.838442 12.368640 39 H 8.148580 8.190967 9.476263 10.606194 10.581282 40 H 5.904633 6.138677 7.477546 8.484056 8.322474 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921037 4.976226 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319629 3.649014 4.727633 5.433288 5.217086 47 H 4.007776 4.724216 5.633697 5.956784 5.404703 48 H 2.671911 3.194789 3.927241 4.236250 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465171 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026286 4.983554 0.000000 35 H 2.828094 7.126640 4.779192 3.483163 0.000000 36 H 7.861190 8.797930 8.573798 5.229423 5.211596 37 H 9.129028 8.395919 9.261282 5.631959 6.806414 38 H 11.022535 9.126243 10.880899 7.017235 8.931435 39 H 9.437268 7.385125 9.495102 5.012527 8.081799 40 H 7.130549 6.482091 7.592319 2.756349 5.633061 41 H 3.363428 5.278316 4.255395 3.182951 4.521414 42 H 3.383810 7.965882 4.849032 6.933382 6.052600 43 H 2.132515 7.984672 4.102607 6.554029 4.562907 44 H 2.800508 5.158915 2.676941 3.644988 2.560715 45 H 4.099161 4.603024 3.783541 2.559570 3.028958 46 H 4.242056 7.415981 6.260354 2.653065 3.060131 47 H 4.428569 8.596705 6.840277 3.880958 2.513988 48 H 3.069161 7.887773 5.750826 3.754136 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221099 8.814515 10.098884 7.350830 5.456105 42 H 11.091096 12.233089 13.909586 11.582284 9.502367 43 H 9.723638 11.145082 13.113310 11.540839 9.239078 44 H 6.055954 7.086870 9.032288 8.286700 6.107881 45 H 4.864917 5.513049 7.318601 6.656030 4.599021 46 H 5.798756 6.885346 8.468905 6.399612 4.061890 47 H 5.351650 6.963119 8.869827 7.555734 5.164680 48 H 6.691879 8.110826 9.929612 8.105658 5.719901 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975352 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490866 6.386956 6.050412 4.763259 4.411890 47 H 4.893545 6.869839 5.982840 4.908571 4.829297 48 H 3.558077 5.131267 4.544442 4.417573 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724517 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448883687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000013 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3310 1953. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000148 0.000000757 0.000000309 2 9 0.000000437 0.000001137 0.000000670 3 9 -0.000000317 0.000000346 -0.000000154 4 8 -0.000000087 -0.000000122 -0.000000093 5 7 0.000000741 -0.000000007 0.000000385 6 7 0.000000763 -0.000000603 0.000000201 7 7 0.000001179 -0.000000439 0.000000467 8 7 -0.000000336 0.000000260 -0.000000088 9 7 -0.000000504 -0.000002108 -0.000001182 10 6 0.000000964 -0.000000934 0.000000211 11 6 0.000000816 -0.000000285 0.000000567 12 6 0.000000535 0.000000064 0.000000357 13 6 -0.000000087 0.000000461 0.000000064 14 6 -0.000000168 0.000000735 0.000000176 15 6 -0.000000627 0.000000896 -0.000000008 16 6 0.000000180 0.000000240 0.000000144 17 6 -0.000000081 0.000000225 0.000000045 18 6 -0.000000127 -0.000000067 -0.000000170 19 6 -0.000000319 -0.000001882 -0.000000915 20 6 -0.000000234 -0.000000505 -0.000000335 21 6 -0.000000104 -0.000000699 -0.000000373 22 6 -0.000000153 -0.000001122 -0.000000541 23 6 -0.000000390 -0.000001329 -0.000000771 24 6 -0.000000478 -0.000001155 -0.000000812 25 6 -0.000000463 -0.000000728 -0.000000574 26 6 -0.000000006 0.000000559 0.000000266 27 6 -0.000000134 0.000000358 -0.000000017 28 6 -0.000000372 0.000000590 0.000000240 29 6 -0.000000013 0.000000963 0.000000305 30 6 0.000000171 0.000001152 0.000000521 31 6 0.000000070 0.000000956 0.000000576 32 1 0.000001056 -0.000001174 0.000000136 33 1 0.000000946 0.000000238 0.000000672 34 1 -0.000000188 -0.000000181 -0.000000138 35 1 -0.000000034 0.000001001 0.000000367 36 1 -0.000000036 0.000000282 0.000000112 37 1 0.000000071 -0.000000520 -0.000000146 38 1 -0.000000042 -0.000001262 -0.000000516 39 1 -0.000000649 -0.000001360 -0.000000962 40 1 -0.000000542 -0.000000609 -0.000000585 41 1 -0.000000327 0.000000061 -0.000000197 42 1 -0.000000100 0.000001107 0.000000404 43 1 0.000000270 0.000001462 0.000000753 44 1 0.000000659 0.000000497 0.000000561 45 1 0.000000537 0.000000061 0.000000361 46 1 -0.000000818 0.000000560 -0.000000257 47 1 -0.000000824 0.000001073 -0.000000042 48 1 -0.000000686 0.000001049 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 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 0.000000317 RMS 0.000000065 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= 2.50D-11 DEPred=-2.82D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00284 0.00295 0.00364 0.00451 0.00813 Eigenvalues --- 0.00866 0.01061 0.01268 0.01628 0.01658 Eigenvalues --- 0.01852 0.01964 0.02103 0.02126 0.02133 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02309 0.02342 0.02370 0.02484 Eigenvalues --- 0.02525 0.02855 0.03013 0.03341 0.04386 Eigenvalues --- 0.04791 0.04889 0.05210 0.05427 0.05544 Eigenvalues --- 0.05612 0.06001 0.06658 0.07101 0.07504 Eigenvalues --- 0.07750 0.08364 0.08534 0.09592 0.12754 Eigenvalues --- 0.15330 0.15434 0.15856 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16108 0.16235 0.17296 0.17910 Eigenvalues --- 0.18877 0.19408 0.21512 0.22019 0.22050 Eigenvalues --- 0.22846 0.23070 0.23237 0.23407 0.23729 Eigenvalues --- 0.24125 0.24563 0.24813 0.24995 0.25012 Eigenvalues --- 0.25110 0.25321 0.25796 0.26540 0.27033 Eigenvalues --- 0.28308 0.29305 0.29474 0.30385 0.31051 Eigenvalues --- 0.33033 0.33334 0.33665 0.34516 0.34658 Eigenvalues --- 0.34700 0.34890 0.34981 0.35145 0.35488 Eigenvalues --- 0.35535 0.35571 0.35600 0.35622 0.35721 Eigenvalues --- 0.35918 0.36008 0.36110 0.36219 0.37396 Eigenvalues --- 0.38854 0.40550 0.41034 0.42747 0.42975 Eigenvalues --- 0.43413 0.45230 0.45919 0.46114 0.46694 Eigenvalues --- 0.47131 0.47315 0.47465 0.47888 0.48057 Eigenvalues --- 0.48613 0.48753 0.49892 0.51421 0.52541 Eigenvalues --- 0.52935 0.53334 0.54349 0.55912 0.59958 Eigenvalues --- 0.64948 0.66644 1.30968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.01814913D-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= 2.83697392D-03 Quartic linear search produced a step of -0.76234. Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 -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 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 -0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10934 0.00000 -0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 0.00000 -0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A65 2.09191 0.00000 -0.00000 0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D2 3.11344 -0.00000 -0.00000 0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27262 0.00000 -0.00001 -0.00001 -0.00002 1.27260 D6 -0.83466 -0.00000 -0.00001 -0.00001 -0.00002 -0.83468 D7 -2.93358 0.00000 -0.00001 -0.00001 -0.00002 -2.93359 D8 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 -0.00000 0.00000 -0.00000 3.11844 D10 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 -0.00000 0.00000 -3.11633 D13 0.03444 0.00000 0.00000 -0.00000 0.00000 0.03444 D14 -1.55819 0.00000 0.00000 0.00000 0.00001 -1.55818 D15 2.58267 0.00000 0.00001 0.00000 0.00001 2.58268 D16 0.54314 0.00000 0.00001 0.00000 0.00001 0.54314 D17 1.55403 0.00000 0.00000 0.00000 0.00001 1.55403 D18 -0.58830 0.00000 0.00000 0.00000 0.00001 -0.58829 D19 -2.62784 -0.00000 0.00000 0.00000 0.00001 -2.62783 D20 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 -0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 -0.00000 -0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 -0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D25 3.13325 0.00000 -0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12024 0.00000 0.00000 -0.00000 0.00000 -3.12024 D28 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D30 0.92809 0.00000 0.00000 -0.00000 0.00000 0.92809 D31 3.04306 -0.00000 0.00000 0.00000 0.00000 3.04306 D32 -1.12152 0.00000 0.00000 -0.00000 0.00000 -1.12152 D33 3.05367 0.00000 0.00000 -0.00000 -0.00000 3.05367 D34 -1.11455 -0.00000 0.00000 -0.00000 0.00000 -1.11455 D35 1.00406 -0.00000 0.00000 -0.00000 -0.00000 1.00406 D36 -1.13926 0.00000 0.00000 -0.00000 -0.00000 -1.13926 D37 0.97571 -0.00000 0.00000 -0.00000 0.00000 0.97571 D38 3.09432 0.00000 0.00000 -0.00000 -0.00000 3.09432 D39 -1.05559 0.00000 -0.00000 -0.00000 -0.00001 -1.05559 D40 1.07430 -0.00000 -0.00000 -0.00000 -0.00000 1.07429 D41 3.13975 0.00000 -0.00000 -0.00000 -0.00001 3.13974 D42 3.11830 0.00000 -0.00000 -0.00001 -0.00001 3.11829 D43 -1.03501 0.00000 -0.00000 -0.00000 -0.00001 -1.03501 D44 1.03045 0.00000 -0.00000 -0.00001 -0.00001 1.03044 D45 1.00805 0.00000 -0.00000 -0.00000 -0.00001 1.00805 D46 3.13794 -0.00000 -0.00000 -0.00000 -0.00000 3.13793 D47 -1.07979 0.00000 -0.00000 -0.00000 -0.00001 -1.07980 D48 -0.00985 0.00000 0.00000 -0.00000 -0.00000 -0.00985 D49 -3.13610 0.00000 0.00000 -0.00000 -0.00000 -3.13610 D50 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 D51 -1.05845 -0.00000 0.00000 -0.00000 0.00000 -1.05845 D52 -2.10655 0.00000 0.00000 -0.00000 -0.00000 -2.10655 D53 1.05039 0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00383 0.00000 0.00000 0.00000 0.00000 1.00383 D55 3.09782 0.00000 0.00000 0.00000 0.00000 3.09783 D56 -1.09492 0.00000 0.00000 0.00000 0.00000 -1.09492 D57 -1.14017 -0.00000 -0.00000 -0.00000 -0.00000 -1.14017 D58 0.95383 -0.00000 -0.00000 -0.00000 -0.00000 0.95383 D59 3.04427 -0.00000 -0.00000 -0.00000 -0.00000 3.04427 D60 3.08046 0.00000 0.00000 0.00000 0.00000 3.08046 D61 -1.10873 0.00000 0.00000 0.00000 0.00000 -1.10873 D62 0.98171 0.00000 0.00000 0.00000 0.00000 0.98171 D63 2.38691 0.00000 0.00002 0.00001 0.00003 2.38694 D64 -0.78608 0.00000 0.00002 0.00001 0.00003 -0.78605 D65 -1.74333 0.00000 0.00002 0.00001 0.00004 -1.74330 D66 1.36686 0.00000 0.00002 0.00001 0.00003 1.36690 D67 0.32618 0.00000 0.00002 0.00001 0.00004 0.32622 D68 -2.84681 0.00000 0.00002 0.00001 0.00003 -2.84678 D69 -0.01250 -0.00000 -0.00000 0.00000 0.00000 -0.01250 D70 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D71 3.10692 0.00000 0.00000 0.00000 0.00000 3.10692 D72 -0.02173 -0.00000 -0.00000 0.00000 0.00000 -0.02173 D73 2.84374 0.00000 0.00001 -0.00001 -0.00000 2.84374 D74 -0.29949 0.00000 0.00001 -0.00001 -0.00000 -0.29949 D75 -0.31144 0.00000 0.00001 -0.00001 0.00000 -0.31144 D76 2.82851 0.00000 0.00001 -0.00001 0.00000 2.82852 D77 3.12975 0.00000 0.00000 -0.00000 0.00000 3.12975 D78 -0.02937 0.00000 0.00000 -0.00000 -0.00000 -0.02937 D79 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D80 3.11384 0.00000 0.00000 -0.00000 -0.00000 3.11384 D81 -3.13295 -0.00000 -0.00000 0.00000 0.00000 -3.13295 D82 0.00065 -0.00000 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0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 0.00000 0.00000 -3.12683 D102 0.01501 0.00000 -0.00000 0.00000 0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000124 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.728971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926461 6.673990 2 9 0 -1.988327 10.819601 2.821621 3 9 0 2.368709 9.374734 -0.053912 4 8 0 1.084360 8.418118 4.471001 5 7 0 1.125685 11.198093 5.088919 6 7 0 2.144334 10.918960 5.933748 7 7 0 2.700484 12.625132 4.565943 8 7 0 -0.492536 7.381474 6.490037 9 7 0 3.769643 4.254565 11.989577 10 6 0 3.060417 11.797974 5.581544 11 6 0 1.478400 12.214609 4.284377 12 6 0 -0.101732 10.427985 5.116293 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351359 8.339593 4.374186 15 6 0 -1.369564 7.118391 3.444116 16 6 0 -1.478636 7.879727 5.803597 17 6 0 -2.193952 7.228465 8.034312 18 6 0 -0.874662 7.012506 7.765519 19 6 0 2.985515 4.722262 11.278216 20 6 0 0.120909 6.429462 8.682174 21 6 0 -0.114451 6.371107 10.060134 22 6 0 0.818296 5.809794 10.914036 23 6 0 2.013887 5.301509 10.396971 24 6 0 2.264291 5.361344 9.023439 25 6 0 1.322275 5.921837 8.177753 26 6 0 0.070374 9.649146 2.730454 27 6 0 1.179546 9.294254 1.966897 28 6 0 1.284307 9.733452 0.659020 29 6 0 0.321857 10.524087 0.058196 30 6 0 -0.789947 10.885358 0.808462 31 6 0 -0.892051 10.445689 2.114855 32 1 0 4.019528 11.849489 6.077699 33 1 0 0.822116 12.620299 3.528128 34 1 0 0.911356 7.972167 5.323317 35 1 0 -2.207659 8.975382 4.141057 36 1 0 -2.744225 7.002624 8.934912 37 1 0 -1.027477 6.781910 10.475332 38 1 0 0.629006 5.770680 11.980294 39 1 0 3.191445 4.967009 8.624147 40 1 0 1.510901 5.962811 7.112273 41 1 0 1.954268 8.676517 2.399720 42 1 0 0.442385 10.846405 -0.968792 43 1 0 -1.578161 11.502462 0.394360 44 1 0 -0.929913 11.080875 4.842113 45 1 0 -0.239454 10.104763 6.147349 46 1 0 -0.487764 6.499152 3.616984 47 1 0 -2.260838 6.514981 3.627510 48 1 0 -1.377745 7.428458 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715018 5.416651 0.000000 4 O 4.647498 4.234263 4.799948 0.000000 5 N 5.482504 3.870525 5.596290 2.848120 0.000000 6 N 5.978570 5.174369 6.187654 3.085026 1.352515 7 N 7.666078 5.318604 5.658465 4.507753 2.188592 8 N 2.551342 5.245511 7.415057 2.763646 4.375882 9 N 9.341926 12.661174 13.161473 9.004160 10.140127 10 C 7.255816 5.836455 6.173242 4.069586 2.084640 11 C 6.630211 4.012967 5.261017 3.821445 1.343503 12 C 4.118019 2.996352 5.826100 2.421318 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994433 5.875243 2.438907 3.849365 15 C 3.697669 3.803857 5.594816 2.960663 5.057233 16 C 1.734486 4.218392 7.165719 2.938473 4.278411 17 C 1.718345 6.333300 9.531197 4.985959 5.954265 18 C 2.539999 6.338482 8.788805 4.082568 5.355811 19 C 8.187284 11.551219 12.265524 7.975708 9.148921 20 C 3.984752 7.620255 9.489280 4.755730 6.054824 21 C 4.699587 8.700378 10.838901 6.071722 7.039226 22 C 6.072200 9.922827 11.636515 6.956066 7.941048 23 C 6.758094 10.190828 11.222210 6.759762 7.983358 24 C 6.291533 9.291926 9.925548 5.608993 7.130534 25 C 4.977334 7.977239 8.987649 4.475269 6.117060 26 C 5.273793 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657120 28 C 7.590388 4.070221 1.346432 4.037484 4.668440 29 C 7.836244 3.613972 2.350146 4.948672 5.138929 30 C 6.924443 2.343768 3.605938 4.797342 4.699975 31 C 5.611080 1.356890 4.059933 3.683567 3.671842 32 H 8.044491 6.910647 6.815150 4.792807 3.126712 33 H 6.809620 3.411782 5.075101 4.314638 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278193 6.220964 3.355115 4.117046 36 H 2.453566 7.246587 10.609806 6.048818 6.882574 37 H 4.423290 8.706634 11.363177 6.571835 7.290557 38 H 6.768763 10.780693 12.682188 7.975322 8.786043 39 H 7.115189 9.734073 9.767990 5.796428 7.455978 40 H 4.919348 7.364965 7.983186 3.631362 5.625881 41 H 6.569715 4.507202 2.584488 2.261353 3.778450 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360818 2.554630 4.506213 5.763783 5.426077 44 H 4.183486 2.295843 6.145152 3.359359 2.073677 45 H 3.538792 3.824920 6.766912 2.721653 2.044321 46 H 4.193416 4.642259 5.468445 2.623614 5.181684 47 H 3.433354 4.387878 6.569913 3.940020 5.961190 48 H 4.592862 3.471628 4.882140 3.367363 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433775 0.000000 9 N 9.150347 11.239209 7.628150 0.000000 10 C 1.317543 1.358377 5.740583 9.923150 0.000000 11 C 2.200591 1.319582 5.666455 11.312922 2.087823 12 C 2.440102 3.603158 3.364688 10.017020 3.477428 13 C 3.301026 4.419559 2.966890 9.999312 4.297003 14 C 4.615760 5.900851 2.476367 10.045212 5.734272 15 C 5.743699 6.938875 3.180570 10.374866 6.789096 16 C 4.730728 6.443268 1.300711 8.885526 6.000414 17 C 6.070654 8.069021 2.302828 7.749366 7.382741 18 C 5.265938 7.383801 1.381671 6.857002 6.569269 19 C 8.226177 10.372618 6.488059 1.157424 9.084238 20 C 5.639475 7.872985 2.467409 5.383526 6.861161 21 C 6.543098 8.787651 3.729529 4.825835 7.719354 22 C 7.257081 9.502092 4.874447 3.505135 8.325916 23 C 7.175871 9.386572 5.086506 2.591364 8.153993 24 C 6.359849 8.533589 4.254310 3.505569 7.342388 25 C 5.539185 7.738139 2.876190 4.826945 6.655105 26 C 4.021795 4.375270 4.426473 11.336554 4.656880 27 C 4.393905 4.490328 5.187810 11.513522 4.782464 28 C 5.474288 5.062748 6.533737 12.828741 5.625660 29 C 6.164370 5.512898 7.204708 13.912296 6.295226 30 C 5.905904 5.415588 6.681762 13.775870 6.200039 31 C 4.901792 4.864577 5.356420 12.552750 5.428499 32 H 2.098323 2.151024 6.363325 9.627856 1.081073 33 H 3.229524 2.146008 6.160073 12.258448 3.146860 34 H 3.252145 5.042289 1.918611 8.150423 4.395673 35 H 5.092257 6.131156 3.316609 10.936796 6.147735 36 H 6.945695 8.963556 3.345303 7.701512 8.242228 37 H 6.913866 9.108337 4.065491 5.629633 8.113010 38 H 8.084660 10.307625 5.830561 3.487448 9.120528 39 H 6.615165 8.680835 4.894464 3.488267 7.479083 40 H 5.133573 7.230866 2.532497 5.639868 6.228423 41 H 4.189753 4.565186 4.939097 10.715158 4.592501 42 H 7.109639 6.236680 8.277315 14.914500 7.118039 43 H 6.699423 6.080238 7.437634 14.682645 6.964956 44 H 3.266325 3.954843 4.073391 10.943974 4.121131 45 H 2.528040 4.182862 2.756409 9.188542 3.751832 46 H 5.641811 6.970873 3.005486 9.657328 6.672825 47 H 6.642237 7.926495 3.474445 10.554636 7.748807 48 H 6.090226 6.952537 4.187049 11.338847 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898167 3.918800 2.562607 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481669 17 C 7.239462 4.809277 4.825167 3.916770 4.664937 18 C 6.687087 4.391050 4.274780 3.672811 4.350939 19 C 10.359558 8.947383 8.921851 8.919596 9.277999 20 C 7.392654 5.362207 5.284580 4.937098 5.489388 21 C 8.369173 6.395310 6.521580 6.142872 6.775355 22 C 9.241741 7.469134 7.585659 7.340090 7.892963 23 C 9.243457 7.657816 7.619677 7.538486 7.942984 24 C 8.369204 6.821635 6.595838 6.599882 6.886288 25 C 7.401469 5.630782 5.344817 5.240323 5.575398 26 C 3.313429 2.515639 1.525462 2.537343 2.997909 27 C 3.740121 3.584092 2.536407 3.621036 3.662583 28 C 4.397388 4.719191 3.806082 4.763616 4.651702 29 C 4.696388 5.076712 4.348454 5.118538 5.091573 30 C 4.358244 4.386370 3.844265 4.417068 4.633861 31 C 3.668098 3.103796 2.557271 3.122688 3.614673 32 H 3.131557 4.464275 5.221894 6.638355 7.639461 33 H 1.080373 2.860420 3.598933 4.874859 5.922965 34 H 4.404458 2.664629 1.930538 2.481075 3.076187 35 H 4.909192 2.737896 2.163811 1.091708 2.153264 36 H 8.162281 5.770418 5.884707 4.952553 5.661444 37 H 8.609388 6.547531 6.810278 6.305176 7.047570 38 H 10.073373 8.327003 8.544615 8.268860 8.870003 39 H 8.619503 7.278208 6.937807 7.076267 7.229382 40 H 6.861708 5.149981 4.633851 4.619388 4.804978 41 H 4.036890 3.830737 2.733548 3.865128 3.816593 42 H 5.526400 6.123675 5.431264 6.168391 6.054338 43 H 4.998195 5.062707 4.689753 5.088634 5.344586 44 H 2.719631 1.089644 2.184942 2.812686 4.224804 45 H 3.297444 1.089273 2.176718 2.737931 4.183663 46 H 6.080926 4.222875 2.784299 2.169418 1.091289 47 H 6.848295 4.710607 3.511981 2.171149 1.091836 48 H 5.884182 4.244411 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761671 10.287686 6.766971 27 C 4.877200 7.243031 6.561262 10.529259 7.377174 28 C 6.126730 8.530426 7.909932 11.864799 8.754475 29 C 6.576020 8.989374 8.553694 12.909109 9.548786 30 C 5.870220 8.219307 7.962839 12.722170 9.092855 31 C 4.531562 6.861883 6.611887 11.478689 7.764396 32 H 6.787043 7.986835 7.085071 8.883238 7.166534 33 H 5.739708 7.646845 7.230621 11.274890 8.085935 34 H 2.439524 4.188738 3.174140 7.094001 3.779771 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597048 2.932812 37 H 4.820150 2.742016 2.723896 4.581580 2.158338 38 H 6.858704 5.066064 4.644080 2.673056 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022185 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289959 9.773807 6.919516 42 H 7.639159 10.054633 9.629205 13.927018 10.618563 43 H 6.511065 8.775826 8.659596 13.610899 9.864585 44 H 3.387167 5.160328 5.010088 9.858294 6.122576 45 H 2.569927 3.956486 3.547396 8.105402 4.479178 46 H 2.769312 4.791217 4.198043 8.597411 5.102106 47 H 2.685094 4.464688 4.392282 9.448353 5.588351 48 H 3.436945 5.698712 5.407165 10.257755 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031433 9.070338 9.025224 7.924657 6.718122 27 C 8.701707 9.608500 9.365056 8.151027 7.068826 28 C 10.081806 10.989887 10.723902 9.488899 8.429780 29 C 10.838651 11.845686 11.705919 10.526279 9.386626 30 C 10.316404 11.422365 11.444665 10.359969 9.132605 31 C 8.962942 10.091699 10.173519 9.140109 7.882081 32 H 7.934875 8.373528 8.096588 7.338547 6.842694 33 H 9.088271 10.046623 10.107720 9.217958 8.169368 34 H 5.104225 5.995053 5.838660 4.726281 3.538434 35 H 6.797002 8.065395 8.393762 7.543027 6.170858 36 H 2.929275 4.246332 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262957 9.055502 8.680452 7.413511 6.432212 42 H 11.915350 12.911637 12.743471 11.543393 10.425203 43 H 11.040853 12.198896 12.304749 11.266711 10.006854 44 H 7.076343 8.228535 8.539524 7.771709 6.543281 45 H 5.409778 6.502838 6.797652 6.086104 4.904937 46 H 6.455225 7.444996 7.325355 6.172371 4.940663 47 H 6.782797 7.941777 8.097616 7.136086 5.821962 48 H 7.837328 8.942440 8.944954 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611900 6.428151 7.187759 7.198990 33 H 3.166883 3.691581 4.096252 4.084702 3.606293 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762824 4.037550 4.989297 5.046453 4.094399 36 H 7.308991 8.318701 9.600880 10.029838 9.215966 37 H 8.331234 9.142006 10.507898 11.150843 10.504431 38 H 10.045602 10.629525 12.012670 12.838444 12.368638 39 H 8.148565 8.190956 9.476254 10.606185 10.581269 40 H 5.904619 6.138665 7.477536 8.484047 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921035 4.976224 4.040812 45 H 3.461033 4.488503 5.708018 6.129329 5.423659 46 H 3.319626 3.649014 4.727630 5.433282 5.217079 47 H 4.007774 4.724218 5.633697 5.956781 5.404696 48 H 2.671909 3.194791 3.927241 4.236246 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026276 4.983553 0.000000 35 H 2.828095 7.126635 4.779188 3.483165 0.000000 36 H 7.861198 8.797962 8.573820 5.229428 5.211595 37 H 9.129030 8.395939 9.261286 5.631966 6.806407 38 H 11.022532 9.126237 10.880887 7.017237 8.931429 39 H 9.437253 7.385029 9.495050 5.012510 8.081799 40 H 7.130537 6.482017 7.592277 2.756326 5.633063 41 H 3.363428 5.278312 4.255407 3.182954 4.521418 42 H 3.383810 7.965875 4.849039 6.933384 6.052604 43 H 2.132515 7.984666 4.102608 6.554029 4.562910 44 H 2.800506 5.158915 2.676937 3.644982 2.560706 45 H 4.099160 4.603026 3.783539 2.559562 3.028950 46 H 4.242050 7.415990 6.260361 2.653088 3.060131 47 H 4.428563 8.596709 6.840277 3.880975 2.513987 48 H 3.069152 7.887774 5.750827 3.754152 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317074 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814525 10.098892 7.350820 5.456092 42 H 11.091100 12.233094 13.909588 11.582275 9.502359 43 H 9.723646 11.145082 13.113306 11.540827 9.239069 44 H 6.055978 7.086873 9.032277 8.286660 6.107846 45 H 4.864942 5.513055 7.318590 6.655983 4.598977 46 H 5.798746 6.885359 8.468931 6.399665 4.061941 47 H 5.351634 6.963124 8.869848 7.555792 5.164734 48 H 6.691870 8.110832 9.929630 8.105700 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975349 4.514474 0.000000 45 H 4.571327 7.187099 6.069809 1.770076 0.000000 46 H 3.490870 6.386950 6.050404 4.763257 4.411896 47 H 4.893550 6.869835 5.982832 4.908565 4.829298 48 H 3.558085 5.131262 4.544431 4.417564 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451589633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= 0.000017 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000035 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2941 2804. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2354 1318. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000097 0.000000852 0.000000369 2 9 0.000000333 0.000001186 0.000000671 3 9 -0.000000395 0.000000366 -0.000000104 4 8 -0.000000114 0.000000080 -0.000000184 5 7 0.000000732 -0.000000209 0.000000367 6 7 0.000000728 -0.000000589 0.000000263 7 7 0.000001100 -0.000000476 0.000000467 8 7 -0.000000273 0.000000020 -0.000000148 9 7 -0.000000527 -0.000002101 -0.000001198 10 6 0.000001010 -0.000000856 0.000000166 11 6 0.000000873 -0.000000179 0.000000528 12 6 0.000000578 0.000000287 0.000000381 13 6 -0.000000039 0.000000296 0.000000233 14 6 -0.000000172 0.000000720 0.000000134 15 6 -0.000000585 0.000000859 -0.000000017 16 6 0.000000081 0.000000457 0.000000238 17 6 -0.000000080 0.000000170 0.000000058 18 6 -0.000000129 0.000000030 -0.000000173 19 6 -0.000000225 -0.000001929 -0.000000853 20 6 -0.000000269 -0.000000534 -0.000000346 21 6 -0.000000074 -0.000000623 -0.000000331 22 6 -0.000000332 -0.000001074 -0.000000505 23 6 -0.000000365 -0.000001337 -0.000000775 24 6 -0.000000463 -0.000001124 -0.000000960 25 6 -0.000000480 -0.000000812 -0.000000596 26 6 0.000000050 0.000000562 0.000000246 27 6 -0.000000173 0.000000366 0.000000023 28 6 -0.000000288 0.000000595 0.000000102 29 6 -0.000000030 0.000000953 0.000000381 30 6 0.000000144 0.000001163 0.000000520 31 6 0.000000163 0.000000941 0.000000430 32 1 0.000001056 -0.000001211 0.000000143 33 1 0.000000974 0.000000213 0.000000681 34 1 -0.000000256 -0.000000240 -0.000000133 35 1 -0.000000073 0.000000872 0.000000347 36 1 -0.000000060 0.000000255 0.000000097 37 1 0.000000079 -0.000000529 -0.000000141 38 1 -0.000000052 -0.000001267 -0.000000503 39 1 -0.000000621 -0.000001363 -0.000000969 40 1 -0.000000511 -0.000000596 -0.000000577 41 1 -0.000000335 0.000000053 -0.000000164 42 1 -0.000000088 0.000001101 0.000000400 43 1 0.000000265 0.000001459 0.000000756 44 1 0.000000672 0.000000470 0.000000635 45 1 0.000000536 0.000000029 0.000000326 46 1 -0.000000795 0.000000571 -0.000000251 47 1 -0.000000791 0.000001085 -0.000000038 48 1 -0.000000686 0.000001035 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 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 0.000000325 RMS 0.000000068 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 125 DE= 1.36D-12 DEPred=-1.73D-11 R=-7.89D-02 Trust test=-7.89D-02 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00284 0.00295 0.00364 0.00451 0.00813 Eigenvalues --- 0.00866 0.01061 0.01268 0.01628 0.01658 Eigenvalues --- 0.01852 0.01964 0.02103 0.02126 0.02133 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02241 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02309 0.02342 0.02370 0.02484 Eigenvalues --- 0.02525 0.02855 0.03013 0.03341 0.04386 Eigenvalues --- 0.04791 0.04889 0.05210 0.05427 0.05544 Eigenvalues --- 0.05612 0.06001 0.06658 0.07101 0.07504 Eigenvalues --- 0.07750 0.08364 0.08533 0.09592 0.12754 Eigenvalues --- 0.15330 0.15434 0.15856 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16108 0.16235 0.17296 0.17910 Eigenvalues --- 0.18877 0.19408 0.21512 0.22019 0.22050 Eigenvalues --- 0.22846 0.23070 0.23237 0.23407 0.23729 Eigenvalues --- 0.24125 0.24563 0.24813 0.24995 0.25012 Eigenvalues --- 0.25110 0.25321 0.25796 0.26540 0.27033 Eigenvalues --- 0.28308 0.29305 0.29474 0.30385 0.31051 Eigenvalues --- 0.33033 0.33334 0.33665 0.34516 0.34658 Eigenvalues --- 0.34700 0.34890 0.34981 0.35145 0.35488 Eigenvalues --- 0.35535 0.35571 0.35600 0.35622 0.35721 Eigenvalues --- 0.35918 0.36008 0.36110 0.36219 0.37396 Eigenvalues --- 0.38854 0.40550 0.41034 0.42747 0.42975 Eigenvalues --- 0.43413 0.45230 0.45919 0.46114 0.46694 Eigenvalues --- 0.47131 0.47315 0.47465 0.47888 0.48057 Eigenvalues --- 0.48613 0.48753 0.49892 0.51421 0.52541 Eigenvalues --- 0.52935 0.53334 0.54349 0.55912 0.59958 Eigenvalues --- 0.64948 0.66644 1.30968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.88457810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.83697381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.119370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926465 6.673992 2 9 0 -1.988325 10.819608 2.821625 3 9 0 2.368701 9.374727 -0.053918 4 8 0 1.084361 8.418120 4.471000 5 7 0 1.125689 11.198094 5.088915 6 7 0 2.144343 10.918958 5.933738 7 7 0 2.700489 12.625130 4.565930 8 7 0 -0.492535 7.381477 6.490040 9 7 0 3.769639 4.254566 11.989582 10 6 0 3.060426 11.797969 5.581527 11 6 0 1.478401 12.214611 4.284372 12 6 0 -0.101727 10.427988 5.116294 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351358 8.339595 4.374189 15 6 0 -1.369560 7.118391 3.444122 16 6 0 -1.478634 7.879732 5.803600 17 6 0 -2.193954 7.228465 8.034313 18 6 0 -0.874663 7.012506 7.765521 19 6 0 2.985512 4.722262 11.278220 20 6 0 0.120907 6.429460 8.682176 21 6 0 -0.114465 6.371082 10.060133 22 6 0 0.818281 5.809769 10.914036 23 6 0 2.013884 5.301509 10.396974 24 6 0 2.264300 5.361366 9.023446 25 6 0 1.322284 5.921858 8.177759 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179542 9.294252 1.966895 28 6 0 1.284301 9.733449 0.659017 29 6 0 0.321852 10.524086 0.058195 30 6 0 -0.789949 10.885360 0.808463 31 6 0 -0.892051 10.445692 2.114857 32 1 0 4.019541 11.849482 6.077675 33 1 0 0.822114 12.620303 3.528127 34 1 0 0.911356 7.972167 5.323315 35 1 0 -2.207659 8.975382 4.141058 36 1 0 -2.744229 7.002622 8.934912 37 1 0 -1.027501 6.781867 10.475329 38 1 0 0.628981 5.770637 11.980292 39 1 0 3.191463 4.967050 8.624156 40 1 0 1.510919 5.962850 7.112281 41 1 0 1.954264 8.676513 2.399716 42 1 0 0.442378 10.846403 -0.968794 43 1 0 -1.578163 11.502466 0.394362 44 1 0 -0.929909 11.080878 4.842117 45 1 0 -0.239446 10.104765 6.147350 46 1 0 -0.487759 6.499155 3.616992 47 1 0 -2.260833 6.514980 3.627517 48 1 0 -1.377742 7.428456 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870523 5.596291 2.848120 0.000000 6 N 5.978576 5.174367 6.187649 3.085022 1.352516 7 N 7.666082 5.318598 5.658462 4.507751 2.188592 8 N 2.551342 5.245513 7.415059 2.763648 4.375885 9 N 9.341927 12.661176 13.161480 9.004165 10.140132 10 C 7.255822 5.836450 6.173235 4.069581 2.084640 11 C 6.630212 4.012961 5.261020 3.821445 1.343503 12 C 4.118021 2.996352 5.826102 2.421318 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875241 2.438906 3.849365 15 C 3.697668 3.803864 5.594812 2.960659 5.057232 16 C 1.734487 4.218393 7.165718 2.938474 4.278412 17 C 1.718345 6.333302 9.531198 4.985962 5.954272 18 C 2.539999 6.338484 8.788807 4.082572 5.355817 19 C 8.187284 11.551221 12.265530 7.975713 9.148926 20 C 3.984752 7.620257 9.489284 4.755735 6.054831 21 C 4.699586 8.700387 10.838912 6.071734 7.039250 22 C 6.072198 9.922835 11.636526 6.956077 7.941070 23 C 6.758094 10.190831 11.222216 6.759767 7.983364 24 C 6.291534 9.291922 9.925547 5.608989 7.130523 25 C 4.977336 7.977234 8.987647 4.475264 6.117048 26 C 5.273793 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657120 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836243 3.613972 2.350146 4.948673 5.138928 30 C 6.924443 2.343768 3.605937 4.797342 4.699973 31 C 5.611079 1.356890 4.059932 3.683567 3.671840 32 H 8.044498 6.910641 6.815139 4.792800 3.126712 33 H 6.809619 3.411776 5.075110 4.314641 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278197 6.220961 3.355115 4.117049 36 H 2.453566 7.246589 10.609806 6.048821 6.882583 37 H 4.423287 8.706649 11.363192 6.571852 7.290593 38 H 6.768761 10.780704 12.682203 7.975337 8.786074 39 H 7.115191 9.734065 9.767984 5.796418 7.455955 40 H 4.919351 7.364954 7.983176 3.631345 5.625851 41 H 6.569714 4.507202 2.584488 2.261353 3.778452 42 H 8.867837 4.502923 2.591051 5.991666 6.106262 43 H 7.360817 2.554630 4.506213 5.763784 5.426075 44 H 4.183486 2.295843 6.145156 3.359359 2.073677 45 H 3.538796 3.824922 6.766912 2.721651 2.044321 46 H 4.193415 4.642265 5.468441 2.623608 5.181680 47 H 3.433352 4.387887 6.569909 3.940016 5.961190 48 H 4.592861 3.471637 4.882135 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150353 11.239219 7.628150 0.000000 10 C 1.317543 1.358377 5.740587 9.923159 0.000000 11 C 2.200591 1.319582 5.666458 11.312929 2.087823 12 C 2.440103 3.603158 3.364690 10.017021 3.477428 13 C 3.301023 4.419557 2.966892 9.999315 4.297000 14 C 4.615759 5.900850 2.476367 10.045213 5.734270 15 C 5.743694 6.938870 3.180567 10.374862 6.789089 16 C 4.730730 6.443268 1.300710 8.885526 6.000414 17 C 6.070666 8.069030 2.302828 7.749366 7.382753 18 C 5.265947 7.383809 1.381671 6.857002 6.569278 19 C 8.226184 10.372628 6.488059 1.157424 9.084248 20 C 5.639486 7.872995 2.467409 5.383526 6.861172 21 C 6.543128 8.787681 3.729531 4.825835 7.719388 22 C 7.257109 9.502121 4.874448 3.505135 8.325948 23 C 7.175879 9.386583 5.086506 2.591364 8.154004 24 C 6.359836 8.533579 4.254308 3.505570 7.342376 25 C 5.539172 7.738127 2.876187 4.826946 6.655091 26 C 4.021790 4.375265 4.426475 11.336558 4.656873 27 C 4.393900 4.490324 5.187812 11.513527 4.782457 28 C 5.474283 5.062743 6.533739 12.828748 5.625653 29 C 6.164365 5.512891 7.204710 13.912301 6.295218 30 C 5.905899 5.415581 6.681764 13.775874 6.200032 31 C 4.901788 4.864571 5.356422 12.552753 5.428493 32 H 2.098323 2.151024 6.363328 9.627868 1.081073 33 H 3.229524 2.146008 6.160075 12.258454 3.146860 34 H 3.252146 5.042290 1.918612 8.150427 4.395673 35 H 5.092260 6.131157 3.316609 10.936797 6.147737 36 H 6.945709 8.963568 3.345303 7.701513 8.242243 37 H 6.913911 9.108382 4.065495 5.629633 8.113059 38 H 8.084699 10.307666 5.830564 3.487448 9.120573 39 H 6.615136 8.680809 4.894461 3.488268 7.479052 40 H 5.133537 7.230834 2.532492 5.639868 6.228387 41 H 4.189749 4.565184 4.939099 10.715164 4.592495 42 H 7.109634 6.236674 8.277317 14.914506 7.118031 43 H 6.699419 6.080231 7.437636 14.682649 6.964949 44 H 3.266326 3.954843 4.073391 10.943974 4.121132 45 H 2.528042 4.182863 2.756409 9.188541 3.751833 46 H 5.641803 6.970866 3.005482 9.657323 6.672815 47 H 6.642233 7.926491 3.474439 10.554629 7.748802 48 H 6.090222 6.952533 4.187047 11.338843 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239468 4.809282 4.825169 3.916770 4.664932 18 C 6.687093 4.391053 4.274783 3.672811 4.350934 19 C 10.359565 8.947385 8.921854 8.919596 9.277995 20 C 7.392661 5.362211 5.284583 4.937098 5.489384 21 C 8.369197 6.395325 6.521591 6.142875 6.775348 22 C 9.241764 7.469148 7.585669 7.340092 7.892956 23 C 9.243464 7.657819 7.619680 7.538486 7.942979 24 C 8.369195 6.821625 6.595834 6.599880 6.886286 25 C 7.401457 5.630771 5.344812 5.240321 5.575396 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740122 3.584093 2.536407 3.621034 3.662580 28 C 4.397389 4.719192 3.806082 4.763615 4.651700 29 C 4.696387 5.076713 4.348454 5.118538 5.091574 30 C 4.358241 4.386371 3.844265 4.417069 4.633865 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598934 4.874860 5.922966 34 H 4.404460 2.664630 1.930538 2.481072 3.076180 35 H 4.909193 2.737900 2.163812 1.091708 2.153264 36 H 8.162289 5.770423 5.884710 4.952553 5.661439 37 H 8.609425 6.547557 6.810295 6.305181 7.047562 38 H 10.073406 8.327023 8.544629 8.268863 8.869995 39 H 8.619480 7.278189 6.937797 7.076264 7.229382 40 H 6.861679 5.149957 4.633836 4.619383 4.804980 41 H 4.036893 3.830739 2.733548 3.865125 3.816587 42 H 5.526399 6.123677 5.431264 6.168390 6.054339 43 H 4.998191 5.062708 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287690 6.766974 27 C 4.877200 7.243032 6.561265 10.529264 7.377177 28 C 6.126730 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989374 8.553696 12.909114 9.548790 30 C 5.870220 8.219308 7.962841 12.722174 9.092858 31 C 4.531563 6.861885 6.611889 11.478693 7.764399 32 H 6.787044 7.986848 7.085082 8.883251 7.166548 33 H 5.739707 7.646848 7.230625 11.274896 8.085941 34 H 2.439523 4.188741 3.174144 7.094005 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054633 9.629207 13.927024 10.618566 43 H 6.511065 8.775827 8.659598 13.610903 9.864588 44 H 3.387165 5.160330 5.010089 9.858294 6.122577 45 H 2.569927 3.956493 3.547400 8.105402 4.479181 46 H 2.769311 4.791213 4.198038 8.597406 5.102100 47 H 2.685092 4.464681 4.392275 9.448346 5.588343 48 H 3.436944 5.698709 5.407162 10.257751 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031443 9.070348 9.025228 7.924654 6.718118 27 C 8.701717 9.608510 9.365061 8.151025 7.068823 28 C 10.081817 10.989897 10.723907 9.488897 8.429777 29 C 10.838661 11.845696 11.705923 10.526276 9.386623 30 C 10.316413 11.422374 11.444668 10.359966 9.132602 31 C 8.962952 10.091708 10.173522 9.140105 7.882077 32 H 7.934912 8.373565 8.096602 7.338534 6.842680 33 H 9.088291 10.046643 10.107726 9.217949 8.169358 34 H 5.104236 5.995064 5.838664 4.726278 3.538429 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680458 7.413509 6.432209 42 H 11.915360 12.911647 12.743475 11.543391 10.425201 43 H 11.040862 12.198905 12.304752 11.266708 10.006850 44 H 7.076356 8.228545 8.539524 7.771699 6.543269 45 H 5.409795 6.502852 6.797653 6.086091 4.904924 46 H 6.455217 7.444988 7.325349 6.172369 4.940661 47 H 6.782783 7.941764 8.097609 7.136084 5.821961 48 H 7.837323 8.942435 8.944950 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611890 6.428140 7.187748 7.198981 33 H 3.166884 3.691587 4.096259 4.084705 3.606293 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037548 4.989294 5.046452 4.094399 36 H 7.308993 8.318702 9.600880 10.029838 9.215966 37 H 8.331249 9.142022 10.507913 11.150858 10.504446 38 H 10.045616 10.629539 12.012684 12.838458 12.368651 39 H 8.148556 8.190948 9.476247 10.606177 10.581262 40 H 5.904607 6.138653 7.477526 8.484037 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976227 4.040814 45 H 3.461033 4.488504 5.708018 6.129330 5.423661 46 H 3.319626 3.649011 4.727628 5.433284 5.217083 47 H 4.007774 4.724214 5.633694 5.956782 5.404701 48 H 2.671910 3.194788 3.927238 4.236247 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026275 4.983556 0.000000 35 H 2.828096 7.126637 4.779189 3.483164 0.000000 36 H 7.861199 8.797979 8.573824 5.229431 5.211595 37 H 9.129045 8.395994 9.261318 5.631982 6.806414 38 H 11.022545 9.126288 10.880915 7.017251 8.931434 39 H 9.437245 7.384994 9.495030 5.012501 8.081795 40 H 7.130526 6.481977 7.592252 2.756308 5.633058 41 H 3.363428 5.278303 4.255414 3.182954 4.521415 42 H 3.383810 7.965864 4.849043 6.933384 6.052603 43 H 2.132515 7.984658 4.102606 6.554029 4.562910 44 H 2.800508 5.158916 2.676935 3.644982 2.560711 45 H 4.099161 4.603028 3.783539 2.559562 3.028956 46 H 4.242054 7.415977 6.260361 2.653079 3.060131 47 H 4.428567 8.596702 6.840279 3.880968 2.513987 48 H 3.069158 7.887765 5.750830 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814541 10.098907 7.350812 5.456079 42 H 11.091100 12.233108 13.909602 11.582269 9.502350 43 H 9.723646 11.145097 13.113318 11.540819 9.239059 44 H 6.055980 7.086896 9.032294 8.286641 6.107823 45 H 4.864949 5.513083 7.318610 6.655962 4.598950 46 H 5.798742 6.885349 8.468922 6.399665 4.061944 47 H 5.351626 6.963107 8.869832 7.555794 5.164741 48 H 6.691866 8.110827 9.929624 8.105699 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386951 6.050409 4.763257 4.411893 47 H 4.893543 6.869836 5.982838 4.908568 4.829298 48 H 3.558078 5.131264 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450457623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000022 -0.000002 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2561. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2561. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000074 0.000000714 0.000000235 2 9 0.000000353 0.000001123 0.000000696 3 9 -0.000000438 0.000000396 -0.000000069 4 8 -0.000000183 -0.000000020 -0.000000064 5 7 0.000000721 -0.000000224 0.000000433 6 7 0.000000769 -0.000000623 0.000000098 7 7 0.000001095 -0.000000581 0.000000449 8 7 -0.000000111 0.000000044 -0.000000095 9 7 -0.000000387 -0.000002201 -0.000001102 10 6 0.000000967 -0.000000738 0.000000345 11 6 0.000000972 -0.000000078 0.000000475 12 6 0.000000494 0.000000235 0.000000388 13 6 0.000000097 0.000000341 0.000000128 14 6 -0.000000174 0.000000743 0.000000208 15 6 -0.000000625 0.000000803 -0.000000059 16 6 -0.000000445 0.000000510 -0.000000030 17 6 -0.000000060 0.000000320 0.000000069 18 6 -0.000000235 -0.000000101 -0.000000020 19 6 -0.000000636 -0.000001668 -0.000001155 20 6 -0.000000206 -0.000000499 -0.000000367 21 6 -0.000000061 -0.000000689 -0.000000282 22 6 0.000000037 -0.000001129 -0.000000562 23 6 -0.000000323 -0.000001378 -0.000000743 24 6 -0.000000532 -0.000001257 -0.000000628 25 6 -0.000000415 -0.000000796 -0.000000564 26 6 -0.000000017 0.000000542 0.000000196 27 6 -0.000000258 0.000000384 0.000000087 28 6 -0.000000119 0.000000539 0.000000061 29 6 -0.000000072 0.000000955 0.000000348 30 6 0.000000101 0.000001159 0.000000581 31 6 0.000000189 0.000000932 0.000000525 32 1 0.000001030 -0.000001173 0.000000155 33 1 0.000000951 0.000000186 0.000000654 34 1 -0.000000116 -0.000000143 -0.000000208 35 1 -0.000000034 0.000000953 0.000000378 36 1 -0.000000009 0.000000292 0.000000085 37 1 0.000000096 -0.000000438 -0.000000154 38 1 -0.000000005 -0.000001195 -0.000000547 39 1 -0.000000701 -0.000001416 -0.000000969 40 1 -0.000000583 -0.000000666 -0.000000619 41 1 -0.000000309 0.000000065 -0.000000160 42 1 -0.000000077 0.000001110 0.000000386 43 1 0.000000267 0.000001456 0.000000752 44 1 0.000000682 0.000000478 0.000000612 45 1 0.000000547 0.000000037 0.000000350 46 1 -0.000000823 0.000000569 -0.000000268 47 1 -0.000000810 0.000001076 -0.000000052 48 1 -0.000000682 0.000001050 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 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 0.000000266 RMS 0.000000064 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 90 126 DE= 3.00D-11 DEPred=-1.12D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00275 0.00297 0.00344 0.00451 0.00773 Eigenvalues --- 0.00873 0.01039 0.01286 0.01609 0.01662 Eigenvalues --- 0.01849 0.01964 0.02093 0.02126 0.02132 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02274 0.02286 Eigenvalues --- 0.02298 0.02307 0.02342 0.02357 0.02484 Eigenvalues --- 0.02524 0.02887 0.03035 0.03351 0.04379 Eigenvalues --- 0.04787 0.04878 0.05214 0.05425 0.05544 Eigenvalues --- 0.05612 0.05995 0.06660 0.07103 0.07413 Eigenvalues --- 0.07737 0.08377 0.08532 0.09592 0.12743 Eigenvalues --- 0.15348 0.15453 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17298 0.17894 Eigenvalues --- 0.18874 0.19408 0.21526 0.22018 0.22055 Eigenvalues --- 0.22812 0.23056 0.23225 0.23397 0.23729 Eigenvalues --- 0.24123 0.24553 0.24806 0.24994 0.25013 Eigenvalues --- 0.25109 0.25320 0.25796 0.26557 0.27034 Eigenvalues --- 0.28315 0.29316 0.29474 0.30387 0.31064 Eigenvalues --- 0.33032 0.33349 0.33664 0.34520 0.34658 Eigenvalues --- 0.34700 0.34897 0.34981 0.35152 0.35488 Eigenvalues --- 0.35535 0.35572 0.35600 0.35623 0.35722 Eigenvalues --- 0.35922 0.36008 0.36109 0.36218 0.37395 Eigenvalues --- 0.38877 0.40551 0.41037 0.42755 0.42983 Eigenvalues --- 0.43409 0.45233 0.45940 0.46114 0.46694 Eigenvalues --- 0.47150 0.47321 0.47466 0.47888 0.48061 Eigenvalues --- 0.48613 0.48761 0.49935 0.51429 0.52551 Eigenvalues --- 0.52932 0.53334 0.54349 0.55911 0.59961 Eigenvalues --- 0.64949 0.66638 1.30970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.75211490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74920373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 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0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 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0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000024 0.000004 NO Predicted change in Energy=-2.100001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926477 6.673994 2 9 0 -1.988330 10.819599 2.821620 3 9 0 2.368710 9.374737 -0.053912 4 8 0 1.084363 8.418125 4.471003 5 7 0 1.125679 11.198097 5.088919 6 7 0 2.144328 10.918968 5.933750 7 7 0 2.700476 12.625140 4.565944 8 7 0 -0.492535 7.381469 6.490035 9 7 0 3.769638 4.254551 11.989573 10 6 0 3.060409 11.797984 5.581546 11 6 0 1.478393 12.214614 4.284377 12 6 0 -0.101735 10.427987 5.116293 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351355 8.339589 4.374185 15 6 0 -1.369549 7.118383 3.444119 16 6 0 -1.478634 7.879728 5.803597 17 6 0 -2.193948 7.228479 8.034316 18 6 0 -0.874661 7.012509 7.765520 19 6 0 2.985511 4.722251 11.278213 20 6 0 0.120908 6.429460 8.682173 21 6 0 -0.114444 6.371119 10.060135 22 6 0 0.818301 5.809802 10.914037 23 6 0 2.013884 5.301501 10.396968 24 6 0 2.264281 5.361321 9.023435 25 6 0 1.322266 5.921818 8.177750 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179546 9.294257 1.966897 28 6 0 1.284307 9.733454 0.659020 29 6 0 0.321856 10.524087 0.058196 30 6 0 -0.789949 10.885357 0.808461 31 6 0 -0.892052 10.445688 2.114854 32 1 0 4.019520 11.849502 6.077702 33 1 0 0.822110 12.620301 3.528126 34 1 0 0.911358 7.972167 5.323315 35 1 0 -2.207658 8.975372 4.141050 36 1 0 -2.744221 7.002645 8.934919 37 1 0 -1.027463 6.781936 10.475335 38 1 0 0.629017 5.770700 11.980296 39 1 0 3.191428 4.966973 8.624141 40 1 0 1.510886 5.962781 7.112268 41 1 0 1.954270 8.676521 2.399720 42 1 0 0.442383 10.846405 -0.968793 43 1 0 -1.578164 11.502460 0.394358 44 1 0 -0.929918 11.080875 4.842113 45 1 0 -0.239457 10.104764 6.147348 46 1 0 -0.487745 6.499151 3.616994 47 1 0 -2.260820 6.514969 3.627512 48 1 0 -1.377727 7.428447 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918411 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482490 3.870524 5.596292 2.848118 0.000000 6 N 5.978557 5.174368 6.187657 3.085024 1.352515 7 N 7.666064 5.318603 5.658468 4.507750 2.188592 8 N 2.551342 5.245513 7.415058 2.763649 4.375888 9 N 9.341926 12.661177 13.161476 9.004163 10.140137 10 C 7.255802 5.836454 6.173246 4.069584 2.084640 11 C 6.630197 4.012965 5.261018 3.821442 1.343503 12 C 4.118005 2.996351 5.826101 2.421317 1.449264 13 C 4.045237 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697679 3.803866 5.594813 2.960659 5.057232 16 C 1.734486 4.218390 7.165718 2.938474 4.278409 17 C 1.718345 6.333295 9.531197 4.985959 5.954256 18 C 2.539999 6.338481 8.788805 4.082570 5.355810 19 C 8.187284 11.551221 12.265526 7.975711 9.148930 20 C 3.984752 7.620255 9.489281 4.755733 6.054828 21 C 4.699588 8.700375 10.838899 6.071719 7.039220 22 C 6.072200 9.922825 11.636513 6.956064 7.941045 23 C 6.758094 10.190830 11.222213 6.759765 7.983367 24 C 6.291533 9.291932 9.925555 5.609001 7.130553 25 C 4.977334 7.977245 8.987656 4.475279 6.117078 26 C 5.273788 2.369921 3.620821 2.360742 3.012519 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836240 3.613973 2.350146 4.948673 5.138930 30 C 6.924438 2.343768 3.605938 4.797342 4.699975 31 C 5.611073 1.356890 4.059933 3.683567 3.671842 32 H 8.044477 6.910646 6.815155 4.792805 3.126712 33 H 6.809606 3.411780 5.075101 4.314635 2.133282 34 H 4.117644 4.772267 5.745054 0.977366 3.241527 35 H 2.847755 2.278195 6.220960 3.355115 4.117050 36 H 2.453566 7.246581 10.609805 6.048817 6.882562 37 H 4.423290 8.706626 11.363171 6.571828 7.290540 38 H 6.768763 10.780688 12.682184 7.975318 8.786034 39 H 7.115188 9.734083 9.768001 5.796441 7.456005 40 H 4.919347 7.364975 7.983198 3.631380 5.625910 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867834 4.502923 2.591051 5.991666 6.106264 43 H 7.360812 2.554630 4.506214 5.763784 5.426076 44 H 4.183470 2.295842 6.145154 3.359359 2.073677 45 H 3.538777 3.824920 6.766913 2.721652 2.044321 46 H 4.193426 4.642267 5.468444 2.623608 5.181679 47 H 3.433370 4.387888 6.569909 3.940016 5.961190 48 H 4.592871 3.471640 4.882134 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447066 6.433780 0.000000 9 N 9.150359 11.239223 7.628149 0.000000 10 C 1.317543 1.358377 5.740589 9.923164 0.000000 11 C 2.200591 1.319582 5.666461 11.312933 2.087823 12 C 2.440102 3.603158 3.364694 10.017027 3.477428 13 C 3.301026 4.419558 2.966893 9.999314 4.297003 14 C 4.615760 5.900852 2.476366 10.045210 5.734272 15 C 5.743695 6.938873 3.180561 10.374852 6.789093 16 C 4.730727 6.443266 1.300711 8.885526 6.000412 17 C 6.070645 8.069011 2.302828 7.749366 7.382731 18 C 5.265937 7.383801 1.381671 6.857001 6.569268 19 C 8.226188 10.372630 6.488058 1.157424 9.084251 20 C 5.639480 7.872989 2.467409 5.383526 6.861166 21 C 6.543090 8.787644 3.729528 4.825835 7.719346 22 C 7.257077 9.502088 4.874446 3.505135 8.325912 23 C 7.175881 9.386583 5.086505 2.591364 8.154005 24 C 6.359872 8.533613 4.254310 3.505569 7.342414 25 C 5.539209 7.738161 2.876190 4.826945 6.655129 26 C 4.021795 4.375270 4.426475 11.336557 4.656880 27 C 4.393907 4.490329 5.187812 11.513524 4.782467 28 C 5.474291 5.062750 6.533738 12.828744 5.625663 29 C 6.164372 5.512898 7.204709 13.912299 6.295228 30 C 5.905904 5.415588 6.681764 13.775873 6.200040 31 C 4.901792 4.864576 5.356422 12.552753 5.428499 32 H 2.098323 2.151024 6.363331 9.627873 1.081073 33 H 3.229524 2.146008 6.160077 12.258458 3.146860 34 H 3.252150 5.042292 1.918613 8.150425 4.395677 35 H 5.092261 6.131160 3.316610 10.936797 6.147739 36 H 6.945683 8.963543 3.345303 7.701512 8.242215 37 H 6.913847 9.108318 4.065489 5.629633 8.112989 38 H 8.084649 10.307614 5.830560 3.487448 9.120516 39 H 6.615199 8.680870 4.894465 3.488267 7.479121 40 H 5.133609 7.230900 2.532498 5.639868 6.228461 41 H 4.189757 4.565188 4.939098 10.715161 4.592504 42 H 7.109640 6.236681 8.277316 14.914503 7.118041 43 H 6.699423 6.080238 7.437636 14.682649 6.964956 44 H 3.266325 3.954843 4.073396 10.943980 4.121131 45 H 2.528039 4.182862 2.756414 9.188549 3.751831 46 H 5.641804 6.970868 3.005474 9.657309 6.672818 47 H 6.642234 7.926493 3.474434 10.554619 7.748805 48 H 6.090224 6.952536 4.187041 11.338832 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976888 2.526360 1.506947 2.481668 17 C 7.239453 4.809269 4.825164 3.916770 4.664940 18 C 6.687086 4.391049 4.274780 3.672810 4.350934 19 C 10.359569 8.947389 8.921854 8.919594 9.277986 20 C 7.392658 5.362210 5.284582 4.937096 5.489380 21 C 8.369167 6.395304 6.521577 6.142870 6.775349 22 C 9.241738 7.469132 7.585657 7.340088 7.892955 23 C 9.243466 7.657822 7.619680 7.538484 7.942971 24 C 8.369224 6.821649 6.595845 6.599881 6.886272 25 C 7.401487 5.630796 5.344825 5.240322 5.575383 26 C 3.313429 2.515639 1.525462 2.537343 2.997910 27 C 3.740122 3.584093 2.536407 3.621034 3.662580 28 C 4.397389 4.719192 3.806082 4.763615 4.651701 29 C 4.696388 5.076713 4.348454 5.118538 5.091576 30 C 4.358244 4.386370 3.844265 4.417069 4.633867 31 C 3.668097 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221894 6.638355 7.639457 33 H 1.080373 2.860420 3.598932 4.874860 5.922965 34 H 4.404461 2.664633 1.930538 2.481072 3.076176 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162269 5.770407 5.884703 4.952554 5.661448 37 H 8.609371 6.547518 6.810271 6.305174 7.047568 38 H 10.073363 8.326996 8.544611 8.268857 8.869996 39 H 8.619532 7.278227 6.937818 7.076266 7.229363 40 H 6.861738 5.150003 4.633864 4.619388 4.804960 41 H 4.036891 3.830739 2.733548 3.865125 3.816586 42 H 5.526400 6.123676 5.431264 6.168390 6.054340 43 H 4.998194 5.062707 4.689753 5.088635 5.344594 44 H 2.719632 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080922 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287688 6.766972 27 C 4.877200 7.243029 6.561263 10.529262 7.377175 28 C 6.126729 8.530425 7.909932 11.864802 8.754477 29 C 6.576019 8.989371 8.553694 12.909111 9.548788 30 C 5.870219 8.219303 7.962838 12.722173 9.092856 31 C 4.531562 6.861880 6.611886 11.478692 7.764397 32 H 6.787041 7.986825 7.085071 8.883254 7.166540 33 H 5.739705 7.646836 7.230620 11.274899 8.085938 34 H 2.439524 4.188738 3.174141 7.094003 3.779774 35 H 2.120371 4.267241 4.332032 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820149 2.742018 2.723896 4.581580 2.158338 38 H 6.858703 5.066065 4.644080 2.673056 3.401434 39 H 6.184584 5.870654 4.631903 2.673274 3.401518 40 H 3.784777 4.022184 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289960 9.773810 6.919517 42 H 7.639158 10.054631 9.629205 13.927021 10.618564 43 H 6.511064 8.775822 8.659596 13.610902 9.864586 44 H 3.387164 5.160318 5.010086 9.858300 6.122578 45 H 2.569924 3.956476 3.547394 8.105408 4.479181 46 H 2.769311 4.791219 4.198036 8.597393 5.102094 47 H 2.685094 4.464694 4.392276 9.448336 5.588340 48 H 3.436944 5.698715 5.407161 10.257741 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031430 9.070336 9.025227 7.924664 6.718129 27 C 8.701704 9.608498 9.365059 8.151034 7.068834 28 C 10.081804 10.989885 10.723905 9.488906 8.429787 29 C 10.838648 11.845684 11.705921 10.526285 9.386632 30 C 10.316401 11.422363 11.444667 10.359975 9.132612 31 C 8.962939 10.091697 10.173522 9.140115 7.882088 32 H 7.934866 8.373524 8.096601 7.338576 6.842720 33 H 9.088264 10.046621 10.107728 9.217975 8.169384 34 H 5.104223 5.995052 5.838663 4.726289 3.538443 35 H 6.797003 8.065396 8.393764 7.543029 6.170860 36 H 2.929277 4.246333 5.260327 5.271325 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262954 9.055501 8.680455 7.413519 6.432220 42 H 11.915347 12.911635 12.743473 11.543400 10.425210 43 H 11.040850 12.198894 12.304751 11.266718 10.006860 44 H 7.076337 8.228532 8.539529 7.771721 6.543293 45 H 5.409772 6.502835 6.797658 6.086118 4.904952 46 H 6.455216 7.444985 7.325338 6.172350 4.940643 47 H 6.782792 7.941769 8.097601 7.136065 5.821941 48 H 7.837323 8.942432 8.944941 7.838042 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611903 6.428154 7.187761 7.198991 33 H 3.166881 3.691580 4.096251 4.084700 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308988 8.318699 9.600878 10.029835 9.215961 37 H 8.331226 9.142000 10.507891 11.150836 10.504424 38 H 10.045598 10.629520 12.012665 12.838439 12.368633 39 H 8.148576 8.190967 9.476265 10.606195 10.581280 40 H 5.904632 6.138677 7.477548 8.484058 8.322474 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319628 3.649013 4.727631 5.433287 5.217086 47 H 4.007775 4.724214 5.633695 5.956783 5.404702 48 H 2.671910 3.194786 3.927238 4.236249 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026281 4.983554 0.000000 35 H 2.828094 7.126639 4.779192 3.483164 0.000000 36 H 7.861193 8.797948 8.573808 5.229427 5.211596 37 H 9.129022 8.395917 9.261271 5.631961 6.806408 38 H 11.022528 9.126224 10.880878 7.017234 8.931430 39 H 9.437263 7.385072 9.495075 5.012521 8.081800 40 H 7.130548 6.482056 7.592303 2.756342 5.633064 41 H 3.363428 5.278316 4.255406 3.182952 4.521414 42 H 3.383810 7.965877 4.849038 6.933383 6.052601 43 H 2.132515 7.984666 4.102606 6.554029 4.562908 44 H 2.800507 5.158915 2.676938 3.644985 2.560713 45 H 4.099160 4.603025 3.783540 2.559566 3.028957 46 H 4.242056 7.415981 6.260359 2.653073 3.060131 47 H 4.428568 8.596705 6.840278 3.880964 2.513987 48 H 3.069160 7.887771 5.750829 3.754141 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317078 0.000000 38 H 4.708582 2.455898 0.000000 39 H 6.282712 4.951773 4.298338 0.000000 40 H 4.744397 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814519 10.098888 7.350831 5.456105 42 H 11.091097 12.233087 13.909584 11.582286 9.502370 43 H 9.723641 11.145075 13.113302 11.540836 9.239079 44 H 6.055965 7.086859 9.032270 8.286677 6.107865 45 H 4.864929 5.513040 7.318582 6.656002 4.599000 46 H 5.798751 6.885354 8.468921 6.399641 4.061916 47 H 5.351642 6.963126 8.869842 7.555765 5.164707 48 H 6.691875 8.110830 9.929623 8.105681 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975351 4.514474 0.000000 45 H 4.571327 7.187100 6.069809 1.770076 0.000000 46 H 3.490864 6.386955 6.050412 4.763258 4.411892 47 H 4.893543 6.869837 5.982840 4.908570 4.829298 48 H 3.558075 5.131265 4.544442 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451538478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000012 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000160 0.000000790 0.000000323 2 9 0.000000362 0.000001154 0.000000662 3 9 -0.000000364 0.000000362 -0.000000126 4 8 -0.000000109 -0.000000070 -0.000000112 5 7 0.000000712 -0.000000072 0.000000351 6 7 0.000000762 -0.000000571 0.000000298 7 7 0.000001117 -0.000000456 0.000000454 8 7 -0.000000318 0.000000130 -0.000000161 9 7 -0.000000522 -0.000002114 -0.000001198 10 6 0.000000963 -0.000000935 0.000000167 11 6 0.000000890 -0.000000217 0.000000549 12 6 0.000000571 0.000000113 0.000000355 13 6 -0.000000066 0.000000417 0.000000132 14 6 -0.000000190 0.000000644 0.000000156 15 6 -0.000000625 0.000000860 -0.000000049 16 6 0.000000175 0.000000394 0.000000245 17 6 -0.000000072 0.000000247 0.000000066 18 6 -0.000000115 -0.000000027 -0.000000196 19 6 -0.000000289 -0.000001877 -0.000000902 20 6 -0.000000239 -0.000000517 -0.000000326 21 6 -0.000000085 -0.000000666 -0.000000370 22 6 -0.000000214 -0.000001110 -0.000000545 23 6 -0.000000377 -0.000001346 -0.000000762 24 6 -0.000000480 -0.000001139 -0.000000864 25 6 -0.000000470 -0.000000761 -0.000000575 26 6 0.000000037 0.000000561 0.000000275 27 6 -0.000000143 0.000000363 -0.000000011 28 6 -0.000000333 0.000000594 0.000000183 29 6 -0.000000035 0.000000960 0.000000352 30 6 0.000000167 0.000001148 0.000000500 31 6 0.000000138 0.000000952 0.000000509 32 1 0.000001049 -0.000001186 0.000000139 33 1 0.000000958 0.000000227 0.000000683 34 1 -0.000000196 -0.000000168 -0.000000124 35 1 -0.000000036 0.000000963 0.000000387 36 1 -0.000000046 0.000000261 0.000000115 37 1 0.000000060 -0.000000522 -0.000000143 38 1 -0.000000052 -0.000001270 -0.000000510 39 1 -0.000000637 -0.000001364 -0.000000967 40 1 -0.000000529 -0.000000599 -0.000000588 41 1 -0.000000323 0.000000067 -0.000000178 42 1 -0.000000096 0.000001102 0.000000407 43 1 0.000000266 0.000001456 0.000000752 44 1 0.000000665 0.000000483 0.000000592 45 1 0.000000548 0.000000055 0.000000354 46 1 -0.000000823 0.000000572 -0.000000261 47 1 -0.000000812 0.000001077 -0.000000042 48 1 -0.000000684 0.000001036 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 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 0.000000235 RMS 0.000000055 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 127 DE= -4.27D-11 DEPred=-2.10D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00275 0.00297 0.00344 0.00451 0.00773 Eigenvalues --- 0.00873 0.01039 0.01286 0.01609 0.01662 Eigenvalues --- 0.01849 0.01964 0.02093 0.02126 0.02132 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02274 0.02286 Eigenvalues --- 0.02298 0.02307 0.02342 0.02357 0.02484 Eigenvalues --- 0.02524 0.02887 0.03035 0.03351 0.04379 Eigenvalues --- 0.04787 0.04878 0.05214 0.05425 0.05544 Eigenvalues --- 0.05612 0.05995 0.06660 0.07103 0.07413 Eigenvalues --- 0.07737 0.08377 0.08532 0.09592 0.12743 Eigenvalues --- 0.15348 0.15453 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17298 0.17894 Eigenvalues --- 0.18874 0.19408 0.21526 0.22018 0.22055 Eigenvalues --- 0.22812 0.23056 0.23225 0.23397 0.23729 Eigenvalues --- 0.24123 0.24553 0.24806 0.24994 0.25013 Eigenvalues --- 0.25109 0.25320 0.25796 0.26557 0.27034 Eigenvalues --- 0.28315 0.29316 0.29474 0.30387 0.31064 Eigenvalues --- 0.33032 0.33349 0.33664 0.34520 0.34658 Eigenvalues --- 0.34700 0.34897 0.34981 0.35152 0.35488 Eigenvalues --- 0.35535 0.35572 0.35600 0.35623 0.35722 Eigenvalues --- 0.35922 0.36008 0.36109 0.36218 0.37395 Eigenvalues --- 0.38877 0.40551 0.41037 0.42755 0.42983 Eigenvalues --- 0.43409 0.45233 0.45940 0.46114 0.46694 Eigenvalues --- 0.47150 0.47321 0.47466 0.47888 0.48061 Eigenvalues --- 0.48613 0.48761 0.49935 0.51429 0.52551 Eigenvalues --- 0.52932 0.53334 0.54349 0.55911 0.59961 Eigenvalues --- 0.64949 0.66638 1.30970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.93252409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74920378D-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 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 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1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000021 0.000004 NO Predicted change in Energy=-1.496671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926459 6.673988 2 9 0 -1.988324 10.819610 2.821628 3 9 0 2.368699 9.374729 -0.053919 4 8 0 1.084360 8.418117 4.470998 5 7 0 1.125690 11.198091 5.088917 6 7 0 2.144345 10.918953 5.933738 7 7 0 2.700488 12.625128 4.565934 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769641 4.254576 11.989585 10 6 0 3.060427 11.797965 5.581529 11 6 0 1.478401 12.214610 4.284376 12 6 0 -0.101727 10.427984 5.116295 13 6 0 -0.055006 9.191335 4.180186 14 6 0 -1.351358 8.339593 4.374187 15 6 0 -1.369561 7.118390 3.444118 16 6 0 -1.478635 7.879728 5.803598 17 6 0 -2.193955 7.228460 8.034310 18 6 0 -0.874664 7.012504 7.765519 19 6 0 2.985513 4.722270 11.278222 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114462 6.371091 10.060133 22 6 0 0.818284 5.809780 10.914037 23 6 0 2.013885 5.301513 10.396975 24 6 0 2.264298 5.361362 9.023446 25 6 0 1.322281 5.921852 8.177758 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179541 9.294252 1.966894 28 6 0 1.284301 9.733451 0.659017 29 6 0 0.321852 10.524090 0.058197 30 6 0 -0.789949 10.885365 0.808466 31 6 0 -0.892051 10.445694 2.114859 32 1 0 4.019543 11.849476 6.077676 33 1 0 0.822112 12.620304 3.528134 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207659 8.975381 4.141056 36 1 0 -2.744230 7.002617 8.934909 37 1 0 -1.027496 6.781880 10.475328 38 1 0 0.628987 5.770655 11.980293 39 1 0 3.191459 4.967042 8.624156 40 1 0 1.510914 5.962837 7.112280 41 1 0 1.954263 8.676512 2.399714 42 1 0 0.442378 10.846409 -0.968792 43 1 0 -1.578162 11.502472 0.394366 44 1 0 -0.929909 11.080875 4.842120 45 1 0 -0.239445 10.104760 6.147351 46 1 0 -0.487760 6.499153 3.616988 47 1 0 -2.260834 6.514979 3.627512 48 1 0 -1.377741 7.428456 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482509 3.870521 5.596292 2.848120 0.000000 6 N 5.978579 5.174365 6.187648 3.085021 1.352516 7 N 7.666083 5.318596 5.658464 4.507752 2.188592 8 N 2.551342 5.245511 7.415059 2.763648 4.375883 9 N 9.341926 12.661172 13.161481 9.004163 10.140123 10 C 7.255824 5.836448 6.173235 4.069581 2.084640 11 C 6.630213 4.012959 5.261022 3.821447 1.343503 12 C 4.118022 2.996351 5.826102 2.421318 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875241 2.438906 3.849366 15 C 3.697667 3.803865 5.594811 2.960659 5.057232 16 C 1.734487 4.218393 7.165718 2.938474 4.278412 17 C 1.718345 6.333300 9.531197 4.985963 5.954272 18 C 2.539999 6.338482 8.788807 4.082572 5.355815 19 C 8.187284 11.551217 12.265531 7.975711 9.148918 20 C 3.984752 7.620255 9.489284 4.755734 6.054827 21 C 4.699586 8.700381 10.838910 6.071731 7.039239 22 C 6.072199 9.922829 11.636524 6.956074 7.941059 23 C 6.758094 10.190827 11.222217 6.759766 7.983357 24 C 6.291534 9.291921 9.925551 5.608991 7.130522 25 C 4.977336 7.977235 8.987650 4.475267 6.117049 26 C 5.273792 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836243 3.613972 2.350146 4.948673 5.138928 30 C 6.924442 2.343768 3.605937 4.797342 4.699972 31 C 5.611079 1.356890 4.059933 3.683567 3.671839 32 H 8.044500 6.910640 6.815138 4.792800 3.126712 33 H 6.809619 3.411774 5.075114 4.314643 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278197 6.220961 3.355115 4.117049 36 H 2.453566 7.246588 10.609806 6.048821 6.882582 37 H 4.423288 8.706640 11.363188 6.571848 7.290580 38 H 6.768761 10.780697 12.682200 7.975333 8.786059 39 H 7.115190 9.734066 9.767990 5.796422 7.455957 40 H 4.919351 7.364958 7.983182 3.631352 5.625858 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106261 43 H 7.360817 2.554630 4.506214 5.763784 5.426073 44 H 4.183486 2.295842 6.145156 3.359359 2.073677 45 H 3.538798 3.824921 6.766913 2.721651 2.044321 46 H 4.193414 4.642267 5.468442 2.623608 5.181681 47 H 3.433351 4.387887 6.569907 3.940016 5.961190 48 H 4.592861 3.471639 4.882133 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447062 6.433777 0.000000 9 N 9.150344 11.239209 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923149 0.000000 11 C 2.200591 1.319582 5.666456 11.312920 2.087823 12 C 2.440103 3.603158 3.364687 10.017014 3.477428 13 C 3.301023 4.419557 2.966891 9.999312 4.297000 14 C 4.615759 5.900850 2.476367 10.045212 5.734271 15 C 5.743694 6.938871 3.180568 10.374866 6.789090 16 C 4.730730 6.443269 1.300710 8.885526 6.000415 17 C 6.070666 8.069029 2.302828 7.749366 7.382753 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226175 10.372619 6.488059 1.157424 9.084239 20 C 5.639482 7.872991 2.467409 5.383526 6.861169 21 C 6.543118 8.787670 3.729530 4.825835 7.719377 22 C 7.257097 9.502109 4.874448 3.505135 8.325936 23 C 7.175871 9.386575 5.086506 2.591364 8.153996 24 C 6.359834 8.533579 4.254308 3.505570 7.342375 25 C 5.539173 7.738129 2.876188 4.826946 6.655093 26 C 4.021789 4.375265 4.426475 11.336556 4.656873 27 C 4.393899 4.490326 5.187812 11.513526 4.782457 28 C 5.474282 5.062744 6.533739 12.828747 5.625652 29 C 6.164364 5.512891 7.204710 13.912300 6.295216 30 C 5.905897 5.415579 6.681763 13.775872 6.200030 31 C 4.901786 4.864570 5.356421 12.552750 5.428491 32 H 2.098323 2.151024 6.363327 9.627857 1.081073 33 H 3.229524 2.146008 6.160074 12.258445 3.146860 34 H 3.252145 5.042291 1.918613 8.150425 4.395672 35 H 5.092260 6.131157 3.316609 10.936796 6.147737 36 H 6.945710 8.963567 3.345303 7.701513 8.242243 37 H 6.913898 9.108367 4.065493 5.629633 8.113045 38 H 8.084684 10.307650 5.830562 3.487448 9.120557 39 H 6.615138 8.680813 4.894463 3.488268 7.479055 40 H 5.133545 7.230843 2.532495 5.639868 6.228396 41 H 4.189749 4.565187 4.939099 10.715164 4.592496 42 H 7.109632 6.236673 8.277317 14.914505 7.118029 43 H 6.699417 6.080229 7.437635 14.682646 6.964946 44 H 3.266326 3.954843 4.073388 10.943966 4.121132 45 H 2.528042 4.182863 2.756406 9.188533 3.751834 46 H 5.641803 6.970868 3.005483 9.657327 6.672815 47 H 6.642233 7.926492 3.474442 10.554635 7.748803 48 H 6.090221 6.952533 4.187048 11.338846 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239467 4.809281 4.825169 3.916770 4.664933 18 C 6.687090 4.391051 4.274782 3.672811 4.350936 19 C 10.359557 8.947378 8.921851 8.919596 9.277998 20 C 7.392657 5.362206 5.284582 4.937098 5.489386 21 C 8.369187 6.395316 6.521586 6.142873 6.775351 22 C 9.241753 7.469139 7.585664 7.340091 7.892960 23 C 9.243457 7.657812 7.619678 7.538486 7.942982 24 C 8.369194 6.821624 6.595834 6.599881 6.886289 25 C 7.401459 5.630771 5.344813 5.240322 5.575398 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740124 3.584093 2.536407 3.621034 3.662579 28 C 4.397391 4.719192 3.806082 4.763614 4.651700 29 C 4.696387 5.076713 4.348454 5.118538 5.091575 30 C 4.358240 4.386370 3.844265 4.417069 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404461 2.664629 1.930538 2.481073 3.076181 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162287 5.770422 5.884709 4.952553 5.661440 37 H 8.609411 6.547546 6.810288 6.305179 7.047564 38 H 10.073390 8.327012 8.544623 8.268861 8.869998 39 H 8.619484 7.278190 6.937800 7.076265 7.229384 40 H 6.861688 5.149961 4.633841 4.619386 4.804981 41 H 4.036896 3.830739 2.733548 3.865125 3.816586 42 H 5.526399 6.123677 5.431264 6.168390 6.054339 43 H 4.998189 5.062707 4.689753 5.088636 5.344593 44 H 2.719630 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080924 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287687 6.766973 27 C 4.877200 7.243032 6.561265 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864804 8.754479 29 C 6.576020 8.989374 8.553696 12.909112 9.548789 30 C 5.870220 8.219307 7.962840 12.722172 9.092856 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787045 7.986849 7.085082 8.883241 7.166544 33 H 5.739707 7.646847 7.230623 11.274889 8.085937 34 H 2.439524 4.188742 3.174144 7.094003 3.779775 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858704 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054633 9.629206 13.927023 10.618566 43 H 6.511065 8.775826 8.659597 13.610900 9.864586 44 H 3.387165 5.160328 5.010086 9.858286 6.122573 45 H 2.569928 3.956492 3.547397 8.105393 4.479176 46 H 2.769311 4.791213 4.198040 8.597410 5.102103 47 H 2.685093 4.464683 4.392278 9.448351 5.588347 48 H 3.436944 5.698710 5.407163 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031439 9.070344 9.025226 7.924655 6.718120 27 C 8.701714 9.608508 9.365061 8.151027 7.068825 28 C 10.081814 10.989895 10.723907 9.488900 8.429780 29 C 10.838657 11.845692 11.705922 10.526279 9.386625 30 C 10.316409 11.422370 11.444666 10.359967 9.132603 31 C 8.962947 10.091704 10.173520 9.140106 7.882079 32 H 7.934902 8.373552 8.096593 7.338533 6.842682 33 H 9.088281 10.046632 10.107720 9.217949 8.169359 34 H 5.104233 5.995061 5.838663 4.726279 3.538431 35 H 6.797004 8.065397 8.393763 7.543026 6.170857 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055512 8.680459 7.413512 6.432212 42 H 11.915356 12.911644 12.743475 11.543393 10.425203 43 H 11.040857 12.198900 12.304750 11.266709 10.006852 44 H 7.076346 8.228535 8.539517 7.771696 6.543268 45 H 5.409785 6.502841 6.797645 6.086088 4.904922 46 H 6.455220 7.444992 7.325353 6.172372 4.940663 47 H 6.782789 7.941771 8.097614 7.136088 5.821963 48 H 7.837325 8.942437 8.944953 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428139 7.187746 7.198979 33 H 3.166886 3.691591 4.096262 4.084707 3.606293 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308993 8.318702 9.600880 10.029838 9.215966 37 H 8.331243 9.142017 10.507908 11.150852 10.504439 38 H 10.045610 10.629535 12.012680 12.838452 12.368644 39 H 8.148559 8.190953 9.476252 10.606182 10.581265 40 H 5.904612 6.138659 7.477532 8.484043 8.322459 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319627 3.649011 4.727629 5.433285 5.217084 47 H 4.007774 4.724213 5.633693 5.956782 5.404701 48 H 2.671909 3.194786 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026275 4.983557 0.000000 35 H 2.828096 7.126637 4.779189 3.483164 0.000000 36 H 7.861198 8.797980 8.573822 5.229432 5.211595 37 H 9.129038 8.395980 9.261304 5.631979 6.806411 38 H 11.022538 9.126271 10.880900 7.017247 8.931431 39 H 9.437247 7.384998 9.495034 5.012503 8.081797 40 H 7.130530 6.481986 7.592260 2.756313 5.633060 41 H 3.363428 5.278304 4.255419 3.182954 4.521414 42 H 3.383810 7.965862 4.849045 6.933384 6.052602 43 H 2.132515 7.984655 4.102604 6.554029 4.562910 44 H 2.800507 5.158916 2.676935 3.644982 2.560711 45 H 4.099161 4.603028 3.783538 2.559561 3.028957 46 H 4.242055 7.415977 6.260363 2.653080 3.060131 47 H 4.428567 8.596702 6.840279 3.880969 2.513987 48 H 3.069159 7.887764 5.750831 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814537 10.098904 7.350817 5.456086 42 H 11.091100 12.233103 13.909597 11.582273 9.502355 43 H 9.723645 11.145089 13.113312 11.540822 9.239064 44 H 6.055978 7.086883 9.032282 8.286642 6.107827 45 H 4.864948 5.513070 7.318597 6.655961 4.598953 46 H 5.798742 6.885353 8.468926 6.399668 4.061945 47 H 5.351628 6.963113 8.869839 7.555797 5.164741 48 H 6.691867 8.110828 9.929626 8.105701 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386953 6.050411 4.763257 4.411893 47 H 4.893542 6.869836 5.982839 4.908568 4.829299 48 H 3.558075 5.131264 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451872243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3464. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000201 0.000000729 0.000000260 2 9 0.000000336 0.000001133 0.000000683 3 9 -0.000000455 0.000000405 -0.000000057 4 8 -0.000000193 -0.000000020 -0.000000092 5 7 0.000000689 -0.000000282 0.000000443 6 7 0.000000793 -0.000000636 0.000000182 7 7 0.000001059 -0.000000594 0.000000466 8 7 -0.000000026 -0.000000092 -0.000000155 9 7 -0.000000511 -0.000002142 -0.000001209 10 6 0.000000937 -0.000000709 0.000000283 11 6 0.000001046 -0.000000016 0.000000422 12 6 0.000000458 0.000000241 0.000000395 13 6 0.000000165 0.000000286 0.000000188 14 6 -0.000000182 0.000000666 0.000000214 15 6 -0.000000656 0.000000819 -0.000000071 16 6 -0.000000620 0.000000690 -0.000000123 17 6 -0.000000012 0.000000330 0.000000036 18 6 -0.000000336 -0.000000122 0.000000231 19 6 -0.000000237 -0.000001896 -0.000000810 20 6 -0.000000204 -0.000000494 -0.000000398 21 6 -0.000000060 -0.000000670 -0.000000320 22 6 -0.000000217 -0.000001036 -0.000000493 23 6 -0.000000453 -0.000001313 -0.000000847 24 6 -0.000000502 -0.000001225 -0.000000898 25 6 -0.000000440 -0.000000783 -0.000000556 26 6 -0.000000004 0.000000564 0.000000189 27 6 -0.000000263 0.000000383 0.000000114 28 6 -0.000000078 0.000000531 0.000000016 29 6 -0.000000093 0.000000969 0.000000355 30 6 0.000000079 0.000001153 0.000000594 31 6 0.000000216 0.000000927 0.000000479 32 1 0.000001024 -0.000001183 0.000000160 33 1 0.000000959 0.000000176 0.000000650 34 1 -0.000000146 -0.000000106 -0.000000218 35 1 -0.000000012 0.000000954 0.000000388 36 1 0.000000001 0.000000298 0.000000069 37 1 0.000000116 -0.000000449 -0.000000146 38 1 0.000000005 -0.000001209 -0.000000517 39 1 -0.000000661 -0.000001439 -0.000000962 40 1 -0.000000559 -0.000000672 -0.000000607 41 1 -0.000000312 0.000000076 -0.000000152 42 1 -0.000000076 0.000001105 0.000000380 43 1 0.000000264 0.000001446 0.000000747 44 1 0.000000686 0.000000471 0.000000624 45 1 0.000000546 0.000000041 0.000000343 46 1 -0.000000800 0.000000566 -0.000000262 47 1 -0.000000791 0.000001088 -0.000000047 48 1 -0.000000680 0.000001039 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002142 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 0.000000349 RMS 0.000000075 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 90 128 DE= 1.05D-11 DEPred=-1.50D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.22682582D-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= 2.82082083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 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0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000029 0.000004 NO Predicted change in Energy=-2.591422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978184 7.926495 6.674001 2 9 0 -1.988332 10.819593 2.821615 3 9 0 2.368715 9.374737 -0.053908 4 8 0 1.084366 8.418131 4.471007 5 7 0 1.125674 11.198105 5.088917 6 7 0 2.144323 10.918981 5.933749 7 7 0 2.700467 12.625151 4.565939 8 7 0 -0.492535 7.381468 6.490036 9 7 0 3.769633 4.254528 11.989566 10 6 0 3.060402 11.797998 5.581544 11 6 0 1.478385 12.214621 4.284372 12 6 0 -0.101739 10.427992 5.116292 13 6 0 -0.055006 9.191339 4.180187 14 6 0 -1.351353 8.339589 4.374186 15 6 0 -1.369541 7.118380 3.444125 16 6 0 -1.478632 7.879732 5.803599 17 6 0 -2.193944 7.228494 8.034322 18 6 0 -0.874659 7.012514 7.765523 19 6 0 2.985507 4.722232 11.278208 20 6 0 0.120909 6.429459 8.682174 21 6 0 -0.114441 6.371120 10.060137 22 6 0 0.818303 5.809798 10.914036 23 6 0 2.013881 5.301489 10.396965 24 6 0 2.264275 5.361307 9.023431 25 6 0 1.322262 5.921809 8.177748 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179550 9.294258 1.966899 28 6 0 1.284311 9.733453 0.659022 29 6 0 0.321858 10.524082 0.058194 30 6 0 -0.789949 10.885350 0.808457 31 6 0 -0.892052 10.445684 2.114852 32 1 0 4.019512 11.849520 6.077700 33 1 0 0.822101 12.620304 3.528120 34 1 0 0.911359 7.972172 5.323318 35 1 0 -2.207657 8.975368 4.141048 36 1 0 -2.744216 7.002666 8.934927 37 1 0 -1.027456 6.781943 10.475338 38 1 0 0.629021 5.770697 11.980296 39 1 0 3.191419 4.966953 8.624134 40 1 0 1.510879 5.962771 7.112266 41 1 0 1.954274 8.676526 2.399725 42 1 0 0.442386 10.846398 -0.968795 43 1 0 -1.578165 11.502449 0.394352 44 1 0 -0.929923 11.080877 4.842110 45 1 0 -0.239459 10.104770 6.147347 46 1 0 -0.487736 6.499151 3.617002 47 1 0 -2.260810 6.514963 3.627518 48 1 0 -1.377719 7.428440 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918405 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647493 4.234263 4.799949 0.000000 5 N 5.482479 3.870525 5.596291 2.848118 0.000000 6 N 5.978547 5.174369 6.187656 3.085024 1.352515 7 N 7.666053 5.318603 5.658466 4.507750 2.188592 8 N 2.551342 5.245515 7.415058 2.763650 4.375894 9 N 9.341926 12.661183 13.161474 9.004165 10.140155 10 C 7.255792 5.836454 6.173244 4.069584 2.084640 11 C 6.630186 4.012965 5.261017 3.821442 1.343504 12 C 4.117995 2.996352 5.826101 2.421317 1.449264 13 C 4.045233 2.869613 4.882174 1.407336 2.499381 14 C 2.847170 2.994435 5.875241 2.438907 3.849366 15 C 3.697686 3.803867 5.594814 2.960658 5.057232 16 C 1.734486 4.218389 7.165718 2.938474 4.278408 17 C 1.718345 6.333292 9.531196 4.985957 5.954250 18 C 2.539999 6.338482 8.788805 4.082570 5.355813 19 C 8.187284 11.551227 12.265524 7.975712 9.148947 20 C 3.984752 7.620258 9.489281 4.755733 6.054836 21 C 4.699588 8.700378 10.838897 6.071718 7.039225 22 C 6.072200 9.922829 11.636511 6.956064 7.941055 23 C 6.758094 10.190835 11.222211 6.759766 7.983381 24 C 6.291532 9.291936 9.925554 5.609004 7.130570 25 C 4.977334 7.977248 8.987655 4.475282 6.117093 26 C 5.273785 2.369921 3.620821 2.360742 3.012519 27 C 6.427622 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037484 4.668441 29 C 7.836238 3.613972 2.350146 4.948673 5.138929 30 C 6.924435 2.343768 3.605938 4.797342 4.699975 31 C 5.611070 1.356890 4.059933 3.683567 3.671842 32 H 8.044467 6.910646 6.815152 4.792805 3.126712 33 H 6.809595 3.411780 5.075100 4.314635 2.133282 34 H 4.117642 4.772267 5.745054 0.977366 3.241531 35 H 2.847754 2.278195 6.220959 3.355115 4.117051 36 H 2.453566 7.246577 10.609805 6.048815 6.882555 37 H 4.423291 8.706629 11.363169 6.571826 7.290542 38 H 6.768763 10.780693 12.682182 7.975317 8.786042 39 H 7.115188 9.734087 9.768000 5.796445 7.456026 40 H 4.919347 7.364977 7.983198 3.631385 5.625926 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867833 4.502923 2.591051 5.991666 6.106263 43 H 7.360808 2.554630 4.506214 5.763784 5.426077 44 H 4.183458 2.295844 6.145155 3.359359 2.073677 45 H 3.538765 3.824921 6.766912 2.721651 2.044320 46 H 4.193433 4.642268 5.468446 2.623606 5.181679 47 H 3.433381 4.387889 6.569910 3.940015 5.961190 48 H 4.592878 3.471642 4.882135 3.367356 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447074 6.433787 0.000000 9 N 9.150381 11.239247 7.628149 0.000000 10 C 1.317543 1.358377 5.740597 9.923190 0.000000 11 C 2.200591 1.319582 5.666467 11.312953 2.087823 12 C 2.440102 3.603158 3.364699 10.017039 3.477428 13 C 3.301026 4.419558 2.966895 9.999318 4.297003 14 C 4.615761 5.900852 2.476365 10.045209 5.734273 15 C 5.743695 6.938873 3.180555 10.374841 6.789092 16 C 4.730726 6.443265 1.300711 8.885526 6.000412 17 C 6.070639 8.069005 2.302828 7.749366 7.382726 18 C 5.265941 7.383804 1.381671 6.857002 6.569272 19 C 8.226209 10.372652 6.488058 1.157424 9.084275 20 C 5.639490 7.872999 2.467409 5.383526 6.861176 21 C 6.543097 8.787651 3.729528 4.825835 7.719354 22 C 7.257089 9.502100 4.874446 3.505136 8.325925 23 C 7.175899 9.386602 5.086505 2.591364 8.154025 24 C 6.359894 8.533635 4.254309 3.505570 7.342438 25 C 5.539227 7.738178 2.876189 4.826946 6.655149 26 C 4.021795 4.375269 4.426477 11.336560 4.656880 27 C 4.393906 4.490328 5.187812 11.513525 4.782465 28 C 5.474290 5.062748 6.533739 12.828744 5.625662 29 C 6.164371 5.512897 7.204710 13.912300 6.295226 30 C 5.905904 5.415587 6.681764 13.775876 6.200039 31 C 4.901792 4.864576 5.356423 12.552757 5.428499 32 H 2.098323 2.151024 6.363338 9.627902 1.081073 33 H 3.229524 2.146008 6.160082 12.258475 3.146860 34 H 3.252154 5.042295 1.918614 8.150427 4.395681 35 H 5.092262 6.131160 3.316611 10.936799 6.147740 36 H 6.945675 8.963535 3.345303 7.701513 8.242207 37 H 6.913848 9.108319 4.065490 5.629634 8.112991 38 H 8.084658 10.307624 5.830560 3.487448 9.120527 39 H 6.615226 8.680897 4.894464 3.488267 7.479151 40 H 5.133631 7.230920 2.532497 5.639869 6.228483 41 H 4.189755 4.565186 4.939098 10.715159 4.592502 42 H 7.109640 6.236680 8.277316 14.914504 7.118039 43 H 6.699423 6.080237 7.437637 14.682652 6.964956 44 H 3.266325 3.954843 4.073400 10.943993 4.121131 45 H 2.528039 4.182862 2.756421 9.188562 3.751831 46 H 5.641803 6.970867 3.005466 9.657294 6.672817 47 H 6.642234 7.926493 3.474426 10.554603 7.748804 48 H 6.090224 6.952536 4.187036 11.338821 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976886 2.526360 1.506947 2.481669 17 C 7.239447 4.809263 4.825161 3.916770 4.664942 18 C 6.687088 4.391050 4.274781 3.672810 4.350931 19 C 10.359587 8.947401 8.921857 8.919593 9.277975 20 C 7.392666 5.362215 5.284583 4.937096 5.489373 21 C 8.369173 6.395308 6.521578 6.142870 6.775344 22 C 9.241748 7.469139 7.585659 7.340088 7.892948 23 C 9.243481 7.657832 7.619683 7.538483 7.942961 24 C 8.369242 6.821660 6.595849 6.599879 6.886260 25 C 7.401502 5.630806 5.344828 5.240320 5.575372 26 C 3.313428 2.515640 1.525462 2.537343 2.997911 27 C 3.740121 3.584093 2.536407 3.621034 3.662581 28 C 4.397388 4.719192 3.806082 4.763615 4.651702 29 C 4.696388 5.076713 4.348454 5.118538 5.091577 30 C 4.358243 4.386371 3.844265 4.417069 4.633868 31 C 3.668096 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221894 6.638355 7.639456 33 H 1.080373 2.860420 3.598931 4.874859 5.922965 34 H 4.404464 2.664635 1.930539 2.481071 3.076172 35 H 4.909196 2.737902 2.163812 1.091708 2.153264 36 H 8.162261 5.770401 5.884701 4.952554 5.661451 37 H 8.609372 6.547519 6.810271 6.305175 7.047566 38 H 10.073372 8.327002 8.544612 8.268857 8.869990 39 H 8.619554 7.278241 6.937823 7.076264 7.229349 40 H 6.861754 5.150014 4.633868 4.619385 4.804947 41 H 4.036890 3.830738 2.733548 3.865125 3.816587 42 H 5.526400 6.123676 5.431264 6.168390 6.054342 43 H 4.998194 5.062707 4.689753 5.088635 5.344595 44 H 2.719632 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080922 4.222872 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254417 5.761671 10.287691 6.766973 27 C 4.877200 7.243029 6.561263 10.529262 7.377175 28 C 6.126729 8.530424 7.909932 11.864801 8.754477 29 C 6.576019 8.989370 8.553694 12.909112 9.548788 30 C 5.870218 8.219302 7.962839 12.722176 9.092857 31 C 4.531561 6.861878 6.611887 11.478696 7.764398 32 H 6.787041 7.986820 7.085075 8.883281 7.166551 33 H 5.739704 7.646830 7.230622 11.274916 8.085945 34 H 2.439523 4.188736 3.174141 7.094005 3.779774 35 H 2.120371 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820150 2.742018 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870654 4.631903 2.673274 3.401518 40 H 3.784775 4.022184 2.686913 4.590047 2.148122 41 H 4.899600 7.145152 6.289959 9.773808 6.919517 42 H 7.639158 10.054630 9.629205 13.927022 10.618564 43 H 6.511063 8.775820 8.659596 13.610906 9.864587 44 H 3.387162 5.160312 5.010087 9.858311 6.122583 45 H 2.569923 3.956469 3.547396 8.105421 4.479188 46 H 2.769311 4.791222 4.198032 8.597379 5.102085 47 H 2.685094 4.464698 4.392273 9.448322 5.588332 48 H 3.436944 5.698717 5.407158 10.257730 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031430 9.070338 9.025229 7.924666 6.718131 27 C 8.701703 9.608497 9.365059 8.151035 7.068834 28 C 10.081803 10.989884 10.723904 9.488906 8.429787 29 C 10.838648 11.845684 11.705922 10.526286 9.386633 30 C 10.316402 11.422365 11.444669 10.359977 9.132613 31 C 8.962941 10.091700 10.173524 9.140118 7.882090 32 H 7.934874 8.373537 8.096624 7.338603 6.842742 33 H 9.088270 10.046630 10.107741 9.217990 8.169396 34 H 5.104222 5.995052 5.838664 4.726292 3.538446 35 H 6.797005 8.065398 8.393764 7.543029 6.170859 36 H 2.929277 4.246333 5.260328 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262952 9.055499 8.680454 7.413518 6.432220 42 H 11.915347 12.911635 12.743473 11.543400 10.425210 43 H 11.040852 12.198897 12.304754 11.266720 10.006861 44 H 7.076342 8.228539 8.539539 7.771732 6.543301 45 H 5.409777 6.502843 6.797669 6.086131 4.904963 46 H 6.455209 7.444975 7.325324 6.172335 4.940629 47 H 6.782785 7.941760 8.097588 7.136049 5.821927 48 H 7.837318 8.942425 8.944931 7.838030 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625066 5.611901 6.428152 7.187759 7.198990 33 H 3.166880 3.691580 4.096251 4.084700 3.606291 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094396 36 H 7.308986 8.318698 9.600877 10.029834 9.215959 37 H 8.331226 9.141998 10.507890 11.150836 10.504425 38 H 10.045599 10.629519 12.012664 12.838440 12.368635 39 H 8.148578 8.190968 9.476265 10.606196 10.581282 40 H 5.904634 6.138679 7.477549 8.484059 8.322475 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988574 4.921038 4.976227 4.040814 45 H 3.461033 4.488503 5.708018 6.129330 5.423660 46 H 3.319629 3.649014 4.727633 5.433289 5.217087 47 H 4.007775 4.724215 5.633696 5.956784 5.404703 48 H 2.671911 3.194787 3.927240 4.236250 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026284 4.983557 0.000000 35 H 2.828094 7.126640 4.779191 3.483164 0.000000 36 H 7.861190 8.797940 8.573800 5.229426 5.211596 37 H 9.129024 8.395918 9.261272 5.631959 6.806411 38 H 11.022530 9.126235 10.880886 7.017234 8.931432 39 H 9.437266 7.385106 9.495094 5.012524 8.081799 40 H 7.130549 6.482081 7.592316 2.756347 5.633062 41 H 3.363428 5.278314 4.255405 3.182952 4.521414 42 H 3.383810 7.965876 4.849038 6.933382 6.052600 43 H 2.132515 7.984666 4.102606 6.554029 4.562907 44 H 2.800508 5.158915 2.676938 3.644987 2.560714 45 H 4.099161 4.603025 3.783540 2.559567 3.028958 46 H 4.242057 7.415980 6.260359 2.653068 3.060131 47 H 4.428569 8.596705 6.840279 3.880960 2.513987 48 H 3.069162 7.887770 5.750830 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317078 0.000000 38 H 4.708583 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744398 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814516 10.098885 7.350832 5.456107 42 H 11.091096 12.233087 13.909584 11.582286 9.502370 43 H 9.723639 11.145077 13.113305 11.540839 9.239080 44 H 6.055957 7.086861 9.032276 8.286690 6.107874 45 H 4.864921 5.513041 7.318589 6.656017 4.599012 46 H 5.798754 6.885350 8.468912 6.399623 4.061900 47 H 5.351647 6.963123 8.869835 7.555747 5.164690 48 H 6.691878 8.110828 9.929617 8.105667 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975352 4.514476 0.000000 45 H 4.571326 7.187100 6.069810 1.770076 0.000000 46 H 3.490865 6.386957 6.050414 4.763258 4.411891 47 H 4.893543 6.869839 5.982841 4.908570 4.829298 48 H 3.558075 5.131267 4.544443 4.417572 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450140920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2850 2397. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000203 0.000000775 0.000000318 2 9 0.000000400 0.000001145 0.000000671 3 9 -0.000000341 0.000000353 -0.000000137 4 8 -0.000000083 -0.000000089 -0.000000114 5 7 0.000000764 -0.000000008 0.000000334 6 7 0.000000741 -0.000000593 0.000000241 7 7 0.000001134 -0.000000476 0.000000440 8 7 -0.000000336 0.000000230 -0.000000108 9 7 -0.000000512 -0.000002112 -0.000001193 10 6 0.000000973 -0.000000920 0.000000209 11 6 0.000000840 -0.000000251 0.000000592 12 6 0.000000564 0.000000082 0.000000365 13 6 -0.000000102 0.000000437 0.000000097 14 6 -0.000000175 0.000000698 0.000000166 15 6 -0.000000628 0.000000896 -0.000000013 16 6 0.000000238 0.000000234 0.000000278 17 6 -0.000000125 0.000000247 0.000000061 18 6 -0.000000068 -0.000000030 -0.000000331 19 6 -0.000000344 -0.000001857 -0.000000934 20 6 -0.000000220 -0.000000519 -0.000000289 21 6 -0.000000100 -0.000000690 -0.000000386 22 6 -0.000000144 -0.000001132 -0.000000553 23 6 -0.000000379 -0.000001337 -0.000000787 24 6 -0.000000477 -0.000001156 -0.000000779 25 6 -0.000000464 -0.000000736 -0.000000580 26 6 0.000000005 0.000000554 0.000000274 27 6 -0.000000114 0.000000357 -0.000000041 28 6 -0.000000375 0.000000605 0.000000216 29 6 -0.000000019 0.000000951 0.000000336 30 6 0.000000189 0.000001141 0.000000513 31 6 0.000000086 0.000000970 0.000000524 32 1 0.000001058 -0.000001178 0.000000138 33 1 0.000000957 0.000000230 0.000000679 34 1 -0.000000205 -0.000000185 -0.000000115 35 1 -0.000000039 0.000000995 0.000000365 36 1 -0.000000051 0.000000274 0.000000123 37 1 0.000000069 -0.000000526 -0.000000146 38 1 -0.000000042 -0.000001272 -0.000000507 39 1 -0.000000648 -0.000001357 -0.000000957 40 1 -0.000000541 -0.000000603 -0.000000578 41 1 -0.000000324 0.000000063 -0.000000187 42 1 -0.000000100 0.000001103 0.000000413 43 1 0.000000271 0.000001457 0.000000756 44 1 0.000000653 0.000000497 0.000000570 45 1 0.000000544 0.000000052 0.000000361 46 1 -0.000000819 0.000000563 -0.000000257 47 1 -0.000000821 0.000001071 -0.000000043 48 1 -0.000000685 0.000001045 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 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 0.000000312 RMS 0.000000066 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 129 DE= -1.14D-11 DEPred=-2.59D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.00514001D-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= 2.82082091D-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 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 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 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.155532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926462 6.673989 2 9 0 -1.988324 10.819609 2.821627 3 9 0 2.368701 9.374730 -0.053918 4 8 0 1.084361 8.418118 4.470999 5 7 0 1.125688 11.198092 5.088917 6 7 0 2.144344 10.918955 5.933738 7 7 0 2.700485 12.625131 4.565934 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769640 4.254572 11.989584 10 6 0 3.060425 11.797968 5.581529 11 6 0 1.478398 12.214611 4.284376 12 6 0 -0.101728 10.427984 5.116295 13 6 0 -0.055006 9.191335 4.180186 14 6 0 -1.351357 8.339593 4.374187 15 6 0 -1.369559 7.118389 3.444118 16 6 0 -1.478635 7.879728 5.803598 17 6 0 -2.193954 7.228463 8.034311 18 6 0 -0.874664 7.012505 7.765520 19 6 0 2.985513 4.722266 11.278222 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114460 6.371094 10.060133 22 6 0 0.818286 5.809782 10.914037 23 6 0 2.013884 5.301511 10.396974 24 6 0 2.264295 5.361357 9.023445 25 6 0 1.322279 5.921848 8.177757 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179542 9.294253 1.966894 28 6 0 1.284301 9.733452 0.659018 29 6 0 0.321853 10.524090 0.058197 30 6 0 -0.789949 10.885364 0.808465 31 6 0 -0.892050 10.445694 2.114859 32 1 0 4.019541 11.849480 6.077676 33 1 0 0.822109 12.620305 3.528134 34 1 0 0.911357 7.972164 5.323313 35 1 0 -2.207658 8.975379 4.141055 36 1 0 -2.744229 7.002622 8.934910 37 1 0 -1.027492 6.781886 10.475329 38 1 0 0.628990 5.770659 11.980294 39 1 0 3.191455 4.967033 8.624155 40 1 0 1.510910 5.962830 7.112278 41 1 0 1.954264 8.676513 2.399714 42 1 0 0.442379 10.846409 -0.968792 43 1 0 -1.578162 11.502471 0.394365 44 1 0 -0.929910 11.080874 4.842120 45 1 0 -0.239446 10.104760 6.147351 46 1 0 -0.487758 6.499152 3.616989 47 1 0 -2.260832 6.514978 3.627512 48 1 0 -1.377739 7.428455 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482506 3.870520 5.596292 2.848121 0.000000 6 N 5.978577 5.174364 6.187648 3.085021 1.352516 7 N 7.666080 5.318595 5.658464 4.507753 2.188592 8 N 2.551342 5.245512 7.415059 2.763648 4.375885 9 N 9.341927 12.661173 13.161481 9.004163 10.140126 10 C 7.255822 5.836447 6.173234 4.069582 2.084640 11 C 6.630210 4.012958 5.261023 3.821447 1.343503 12 C 4.118019 2.996351 5.826102 2.421318 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875241 2.438906 3.849366 15 C 3.697669 3.803865 5.594811 2.960659 5.057232 16 C 1.734487 4.218392 7.165718 2.938474 4.278412 17 C 1.718345 6.333299 9.531197 4.985962 5.954269 18 C 2.539999 6.338482 8.788807 4.082572 5.355815 19 C 8.187284 11.551218 12.265531 7.975712 9.148921 20 C 3.984752 7.620255 9.489284 4.755734 6.054828 21 C 4.699586 8.700380 10.838909 6.071730 7.039238 22 C 6.072199 9.922828 11.636523 6.956073 7.941058 23 C 6.758094 10.190827 11.222217 6.759766 7.983360 24 C 6.291534 9.291923 9.925552 5.608992 7.130527 25 C 4.977335 7.977236 8.987651 4.475268 6.117053 26 C 5.273792 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671838 32 H 8.044498 6.910639 6.815138 4.792801 3.126712 33 H 6.809616 3.411773 5.075115 4.314644 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241527 35 H 2.847755 2.278197 6.220960 3.355115 4.117049 36 H 2.453566 7.246586 10.609806 6.048821 6.882579 37 H 4.423288 8.706638 11.363186 6.571846 7.290576 38 H 6.768761 10.780696 12.682199 7.975331 8.786058 39 H 7.115190 9.734068 9.767992 5.796424 7.455964 40 H 4.919350 7.364960 7.983184 3.631355 5.625865 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106261 43 H 7.360815 2.554630 4.506214 5.763784 5.426073 44 H 4.183483 2.295842 6.145156 3.359359 2.073677 45 H 3.538795 3.824921 6.766913 2.721651 2.044321 46 H 4.193416 4.642267 5.468442 2.623608 5.181681 47 H 3.433354 4.387887 6.569907 3.940016 5.961190 48 H 4.592862 3.471640 4.882133 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150348 11.239214 7.628150 0.000000 10 C 1.317543 1.358377 5.740587 9.923154 0.000000 11 C 2.200591 1.319582 5.666458 11.312924 2.087823 12 C 2.440103 3.603158 3.364688 10.017016 3.477428 13 C 3.301023 4.419557 2.966892 9.999313 4.297000 14 C 4.615760 5.900850 2.476367 10.045212 5.734271 15 C 5.743693 6.938871 3.180567 10.374864 6.789090 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070664 8.069027 2.302828 7.749366 7.382751 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226179 10.372623 6.488059 1.157424 9.084243 20 C 5.639483 7.872992 2.467409 5.383526 6.861170 21 C 6.543117 8.787669 3.729530 4.825835 7.719376 22 C 7.257097 9.502109 4.874447 3.505135 8.325936 23 C 7.175875 9.386579 5.086506 2.591364 8.154000 24 C 6.359841 8.533585 4.254308 3.505570 7.342382 25 C 5.539178 7.738135 2.876188 4.826946 6.655099 26 C 4.021789 4.375265 4.426475 11.336556 4.656872 27 C 4.393899 4.490326 5.187812 11.513527 4.782457 28 C 5.474282 5.062744 6.533739 12.828747 5.625652 29 C 6.164363 5.512891 7.204710 13.912300 6.295216 30 C 5.905897 5.415579 6.681763 13.775873 6.200029 31 C 4.901786 4.864569 5.356421 12.552751 5.428491 32 H 2.098323 2.151024 6.363329 9.627863 1.081073 33 H 3.229524 2.146008 6.160075 12.258449 3.146860 34 H 3.252146 5.042292 1.918613 8.150426 4.395674 35 H 5.092261 6.131157 3.316609 10.936797 6.147737 36 H 6.945707 8.963564 3.345303 7.701513 8.242240 37 H 6.913894 9.108363 4.065493 5.629633 8.113041 38 H 8.084682 10.307648 5.830562 3.487448 9.120555 39 H 6.615146 8.680822 4.894463 3.488268 7.479065 40 H 5.133553 7.230851 2.532495 5.639869 6.228405 41 H 4.189749 4.565188 4.939099 10.715165 4.592496 42 H 7.109631 6.236673 8.277317 14.914506 7.118028 43 H 6.699416 6.080228 7.437635 14.682647 6.964946 44 H 3.266326 3.954843 4.073389 10.943968 4.121132 45 H 2.528042 4.182863 2.756407 9.188535 3.751834 46 H 5.641803 6.970868 3.005482 9.657325 6.672815 47 H 6.642233 7.926492 3.474441 10.554633 7.748803 48 H 6.090220 6.952533 4.187047 11.338844 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239465 4.809278 4.825168 3.916770 4.664934 18 C 6.687090 4.391050 4.274782 3.672811 4.350936 19 C 10.359561 8.947380 8.921852 8.919596 9.277997 20 C 7.392658 5.362207 5.284582 4.937097 5.489385 21 C 8.369185 6.395315 6.521586 6.142873 6.775350 22 C 9.241753 7.469138 7.585664 7.340091 7.892959 23 C 9.243460 7.657814 7.619678 7.538485 7.942981 24 C 8.369199 6.821627 6.595836 6.599881 6.886286 25 C 7.401464 5.630774 5.344815 5.240322 5.575396 26 C 3.313428 2.515639 1.525462 2.537343 2.997910 27 C 3.740125 3.584094 2.536407 3.621034 3.662579 28 C 4.397391 4.719192 3.806082 4.763614 4.651700 29 C 4.696387 5.076713 4.348454 5.118538 5.091575 30 C 4.358240 4.386370 3.844265 4.417069 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404462 2.664630 1.930538 2.481073 3.076180 35 H 4.909193 2.737900 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661441 37 H 8.609407 6.547542 6.810287 6.305178 7.047565 38 H 10.073389 8.327010 8.544622 8.268861 8.869998 39 H 8.619491 7.278195 6.937802 7.076265 7.229381 40 H 6.861695 5.149966 4.633844 4.619386 4.804978 41 H 4.036897 3.830740 2.733548 3.865125 3.816586 42 H 5.526399 6.123677 5.431264 6.168390 6.054339 43 H 4.998188 5.062707 4.689753 5.088636 5.344593 44 H 2.719630 1.089644 2.184942 2.812686 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222873 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452063 2.418972 25 C 4.161135 3.753894 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761672 10.287688 6.766973 27 C 4.877200 7.243031 6.561264 10.529264 7.377177 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576020 8.989373 8.553696 12.909113 9.548789 30 C 5.870220 8.219306 7.962840 12.722172 9.092856 31 C 4.531563 6.861883 6.611888 11.478691 7.764397 32 H 6.787046 7.986848 7.085082 8.883247 7.166546 33 H 5.739707 7.646844 7.230623 11.274892 8.085938 34 H 2.439524 4.188742 3.174144 7.094004 3.779775 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742013 2.723896 4.581581 2.158338 38 H 6.858704 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022187 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773814 6.919520 42 H 7.639159 10.054632 9.629206 13.927023 10.618566 43 H 6.511065 8.775825 8.659597 13.610901 9.864586 44 H 3.387164 5.160326 5.010085 9.858288 6.122573 45 H 2.569927 3.956489 3.547396 8.105395 4.479176 46 H 2.769311 4.791214 4.198039 8.597408 5.102101 47 H 2.685093 4.464685 4.392278 9.448350 5.588346 48 H 3.436944 5.698710 5.407163 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031438 9.070343 9.025226 7.924656 6.718121 27 C 8.701713 9.608507 9.365061 8.151028 7.068827 28 C 10.081813 10.989894 10.723907 9.488901 8.429781 29 C 10.838657 11.845692 11.705922 10.526280 9.386626 30 C 10.316408 11.422369 11.444667 10.359968 9.132604 31 C 8.962946 10.091703 10.173520 9.140107 7.882080 32 H 7.934901 8.373552 8.096598 7.338541 6.842689 33 H 9.088279 10.046631 10.107722 9.217953 8.169363 34 H 5.104232 5.995060 5.838663 4.726280 3.538432 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055511 8.680459 7.413514 6.432213 42 H 11.915355 12.911643 12.743475 11.543394 10.425204 43 H 11.040857 12.198900 12.304750 11.266710 10.006853 44 H 7.076345 8.228535 8.539518 7.771699 6.543271 45 H 5.409783 6.502840 6.797647 6.086091 4.904925 46 H 6.455219 7.444991 7.325351 6.172369 4.940660 47 H 6.782789 7.941770 8.097612 7.136085 5.821961 48 H 7.837325 8.942436 8.944951 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611889 6.428138 7.187745 7.198978 33 H 3.166887 3.691592 4.096263 4.084708 3.606293 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308992 8.318702 9.600879 10.029837 9.215964 37 H 8.331241 9.142015 10.507906 11.150850 10.504437 38 H 10.045609 10.629534 12.012679 12.838451 12.368643 39 H 8.148562 8.190955 9.476254 10.606184 10.581267 40 H 5.904614 6.138661 7.477534 8.484045 8.322460 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319628 3.649012 4.727629 5.433286 5.217085 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671909 3.194785 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026276 4.983558 0.000000 35 H 2.828095 7.126637 4.779189 3.483164 0.000000 36 H 7.861197 8.797977 8.573819 5.229431 5.211595 37 H 9.129036 8.395976 9.261300 5.631977 6.806411 38 H 11.022537 9.126270 10.880898 7.017246 8.931431 39 H 9.437249 7.385009 9.495041 5.012505 8.081797 40 H 7.130532 6.481996 7.592266 2.756317 5.633061 41 H 3.363428 5.278304 4.255420 3.182954 4.521414 42 H 3.383810 7.965861 4.849045 6.933384 6.052601 43 H 2.132516 7.984654 4.102604 6.554029 4.562909 44 H 2.800507 5.158916 2.676934 3.644982 2.560711 45 H 4.099161 4.603028 3.783538 2.559561 3.028957 46 H 4.242056 7.415978 6.260364 2.653079 3.060131 47 H 4.428567 8.596703 6.840279 3.880968 2.513987 48 H 3.069159 7.887764 5.750831 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708577 2.455898 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814535 10.098903 7.350819 5.456088 42 H 11.091099 12.233101 13.909596 11.582275 9.502357 43 H 9.723644 11.145088 13.113311 11.540824 9.239066 44 H 6.055975 7.086880 9.032280 8.286646 6.107831 45 H 4.864945 5.513067 7.318595 6.655966 4.598958 46 H 5.798744 6.885353 8.468925 6.399664 4.061941 47 H 5.351630 6.963115 8.869839 7.555793 5.164737 48 H 6.691868 8.110829 9.929626 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386953 6.050411 4.763257 4.411893 47 H 4.893542 6.869836 5.982838 4.908567 4.829299 48 H 3.558074 5.131263 4.544440 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451772535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000016 0.000000742 0.000000244 2 9 0.000000303 0.000001153 0.000000704 3 9 -0.000000484 0.000000402 -0.000000043 4 8 -0.000000208 0.000000003 -0.000000116 5 7 0.000000715 -0.000000279 0.000000434 6 7 0.000000746 -0.000000653 0.000000143 7 7 0.000001044 -0.000000566 0.000000422 8 7 -0.000000181 -0.000000091 0.000000003 9 7 -0.000000403 -0.000002198 -0.000001108 10 6 0.000000992 -0.000000740 0.000000301 11 6 0.000000986 -0.000000023 0.000000467 12 6 0.000000479 0.000000298 0.000000413 13 6 0.000000168 0.000000272 0.000000249 14 6 -0.000000182 0.000000690 0.000000122 15 6 -0.000000660 0.000000794 -0.000000089 16 6 -0.000000304 0.000000617 0.000000086 17 6 0.000000019 0.000000270 0.000000112 18 6 -0.000000154 -0.000000017 -0.000000161 19 6 -0.000000546 -0.000001714 -0.000001093 20 6 -0.000000251 -0.000000503 -0.000000405 21 6 -0.000000063 -0.000000706 -0.000000291 22 6 -0.000000137 -0.000001120 -0.000000512 23 6 -0.000000312 -0.000001385 -0.000000744 24 6 -0.000000506 -0.000001186 -0.000000776 25 6 -0.000000431 -0.000000760 -0.000000564 26 6 0.000000012 0.000000548 0.000000208 27 6 -0.000000251 0.000000375 0.000000085 28 6 -0.000000088 0.000000553 -0.000000024 29 6 -0.000000085 0.000000951 0.000000391 30 6 0.000000103 0.000001160 0.000000569 31 6 0.000000231 0.000000937 0.000000423 32 1 0.000001041 -0.000001194 0.000000155 33 1 0.000000977 0.000000177 0.000000672 34 1 -0.000000166 -0.000000114 -0.000000191 35 1 -0.000000028 0.000000964 0.000000392 36 1 -0.000000038 0.000000280 0.000000087 37 1 0.000000084 -0.000000482 -0.000000144 38 1 -0.000000026 -0.000001237 -0.000000542 39 1 -0.000000657 -0.000001388 -0.000000967 40 1 -0.000000546 -0.000000635 -0.000000582 41 1 -0.000000316 0.000000067 -0.000000144 42 1 -0.000000076 0.000001103 0.000000389 43 1 0.000000265 0.000001451 0.000000754 44 1 0.000000695 0.000000453 0.000000636 45 1 0.000000541 0.000000035 0.000000321 46 1 -0.000000808 0.000000574 -0.000000260 47 1 -0.000000795 0.000001086 -0.000000046 48 1 -0.000000683 0.000001037 0.000000019 ------------------------------------------------------------------- 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 0.000000121 RMS 0.000000023 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= 5.91D-11 DEPred=-2.16D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.68227186D-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= 2.82082084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.698499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926468 6.673992 2 9 0 -1.988325 10.819608 2.821626 3 9 0 2.368701 9.374729 -0.053918 4 8 0 1.084362 8.418119 4.471000 5 7 0 1.125688 11.198094 5.088916 6 7 0 2.144344 10.918958 5.933736 7 7 0 2.700483 12.625135 4.565933 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769638 4.254565 11.989582 10 6 0 3.060424 11.797973 5.581527 11 6 0 1.478397 12.214614 4.284375 12 6 0 -0.101728 10.427986 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339593 4.374187 15 6 0 -1.369556 7.118388 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193953 7.228468 8.034313 18 6 0 -0.874664 7.012506 7.765521 19 6 0 2.985511 4.722261 11.278220 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114461 6.371091 10.060133 22 6 0 0.818284 5.809777 10.914036 23 6 0 2.013883 5.301508 10.396974 24 6 0 2.264295 5.361356 9.023444 25 6 0 1.322279 5.921849 8.177758 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179543 9.294253 1.966895 28 6 0 1.284302 9.733450 0.659018 29 6 0 0.321852 10.524087 0.058196 30 6 0 -0.789949 10.885361 0.808464 31 6 0 -0.892051 10.445692 2.114858 32 1 0 4.019540 11.849486 6.077674 33 1 0 0.822107 12.620306 3.528132 34 1 0 0.911358 7.972166 5.323314 35 1 0 -2.207658 8.975379 4.141055 36 1 0 -2.744228 7.002628 8.934913 37 1 0 -1.027493 6.781883 10.475330 38 1 0 0.628988 5.770653 11.980293 39 1 0 3.191455 4.967033 8.624154 40 1 0 1.510911 5.962833 7.112279 41 1 0 1.954265 8.676514 2.399716 42 1 0 0.442379 10.846405 -0.968793 43 1 0 -1.578163 11.502467 0.394364 44 1 0 -0.929911 11.080875 4.842119 45 1 0 -0.239445 10.104762 6.147351 46 1 0 -0.487755 6.499153 3.616992 47 1 0 -2.260829 6.514976 3.627514 48 1 0 -1.377737 7.428453 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482503 3.870521 5.596292 2.848120 0.000000 6 N 5.978575 5.174365 6.187647 3.085021 1.352516 7 N 7.666077 5.318595 5.658466 4.507753 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375887 9 N 9.341927 12.661174 13.161481 9.004164 10.140132 10 C 7.255819 5.836448 6.173235 4.069582 2.084640 11 C 6.630208 4.012959 5.261024 3.821448 1.343503 12 C 4.118017 2.996352 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697671 3.803866 5.594811 2.960658 5.057232 16 C 1.734487 4.218392 7.165718 2.938475 4.278412 17 C 1.718345 6.333299 9.531197 4.985962 5.954269 18 C 2.539999 6.338482 8.788807 4.082572 5.355816 19 C 8.187284 11.551219 12.265531 7.975712 9.148926 20 C 3.984752 7.620255 9.489284 4.755735 6.054831 21 C 4.699586 8.700382 10.838910 6.071731 7.039243 22 C 6.072199 9.922830 11.636524 6.956074 7.941063 23 C 6.758094 10.190829 11.222217 6.759767 7.983364 24 C 6.291534 9.291923 9.925551 5.608992 7.130529 25 C 4.977335 7.977236 8.987650 4.475268 6.117055 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948672 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059932 3.683567 3.671839 32 H 8.044496 6.910639 6.815138 4.792801 3.126712 33 H 6.809613 3.411773 5.075116 4.314644 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241527 35 H 2.847754 2.278196 6.220960 3.355115 4.117050 36 H 2.453566 7.246585 10.609806 6.048821 6.882578 37 H 4.423288 8.706641 11.363188 6.571847 7.290581 38 H 6.768761 10.780698 12.682200 7.975333 8.786064 39 H 7.115190 9.734068 9.767990 5.796423 7.455966 40 H 4.919350 7.364958 7.983183 3.631354 5.625865 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506214 5.763784 5.426073 44 H 4.183479 2.295843 6.145157 3.359359 2.073677 45 H 3.538793 3.824922 6.766912 2.721651 2.044321 46 H 4.193418 4.642267 5.468442 2.623607 5.181680 47 H 3.433357 4.387888 6.569907 3.940016 5.961190 48 H 4.592864 3.471640 4.882133 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447067 6.433781 0.000000 9 N 9.150354 11.239222 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923162 0.000000 11 C 2.200591 1.319582 5.666460 11.312930 2.087823 12 C 2.440103 3.603158 3.364690 10.017019 3.477428 13 C 3.301023 4.419558 2.966893 9.999313 4.297000 14 C 4.615760 5.900851 2.476366 10.045212 5.734271 15 C 5.743693 6.938872 3.180565 10.374860 6.789090 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070664 8.069026 2.302828 7.749366 7.382751 18 C 5.265948 7.383809 1.381671 6.857002 6.569279 19 C 8.226185 10.372630 6.488059 1.157424 9.084251 20 C 5.639487 7.872996 2.467409 5.383526 6.861174 21 C 6.543122 8.787674 3.729530 4.825835 7.719382 22 C 7.257104 9.502115 4.874448 3.505135 8.325943 23 C 7.175880 9.386585 5.086506 2.591364 8.154007 24 C 6.359845 8.533589 4.254308 3.505570 7.342387 25 C 5.539181 7.738138 2.876188 4.826946 6.655103 26 C 4.021789 4.375266 4.426475 11.336557 4.656873 27 C 4.393898 4.490327 5.187812 11.513527 4.782457 28 C 5.474281 5.062746 6.533739 12.828748 5.625652 29 C 6.164363 5.512892 7.204710 13.912300 6.295216 30 C 5.905897 5.415580 6.681764 13.775873 6.200030 31 C 4.901786 4.864570 5.356422 12.552752 5.428491 32 H 2.098323 2.151024 6.363332 9.627872 1.081073 33 H 3.229524 2.146008 6.160076 12.258454 3.146860 34 H 3.252146 5.042293 1.918614 8.150426 4.395675 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945706 8.963562 3.345303 7.701513 8.242239 37 H 6.913900 9.108369 4.065493 5.629633 8.113047 38 H 8.084690 10.307656 5.830563 3.487448 9.120563 39 H 6.615149 8.680826 4.894462 3.488268 7.479069 40 H 5.133554 7.230852 2.532494 5.639868 6.228406 41 H 4.189748 4.565188 4.939099 10.715164 4.592496 42 H 7.109631 6.236674 8.277317 14.914506 7.118029 43 H 6.699417 6.080229 7.437635 14.682648 6.964946 44 H 3.266326 3.954842 4.073390 10.943971 4.121131 45 H 2.528042 4.182863 2.756409 9.188538 3.751834 46 H 5.641802 6.970868 3.005480 9.657320 6.672815 47 H 6.642233 7.926493 3.474438 10.554628 7.748803 48 H 6.090221 6.952534 4.187045 11.338841 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239464 4.809277 4.825168 3.916770 4.664935 18 C 6.687092 4.391051 4.274782 3.672811 4.350934 19 C 10.359566 8.947383 8.921853 8.919595 9.277993 20 C 7.392661 5.362208 5.284583 4.937097 5.489383 21 C 8.369190 6.395318 6.521587 6.142873 6.775348 22 C 9.241758 7.469142 7.585665 7.340091 7.892956 23 C 9.243465 7.657817 7.619679 7.538485 7.942977 24 C 8.369203 6.821628 6.595836 6.599880 6.886283 25 C 7.401466 5.630775 5.344814 5.240321 5.575393 26 C 3.313429 2.515640 1.525462 2.537343 2.997910 27 C 3.740125 3.584094 2.536407 3.621033 3.662579 28 C 4.397392 4.719193 3.806082 4.763614 4.651700 29 C 4.696388 5.076714 4.348454 5.118537 5.091575 30 C 4.358241 4.386371 3.844265 4.417069 4.633866 31 C 3.668093 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221890 6.638353 7.639453 33 H 1.080373 2.860420 3.598936 4.874860 5.922968 34 H 4.404463 2.664630 1.930538 2.481073 3.076179 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162283 5.770418 5.884708 4.952553 5.661442 37 H 8.609412 6.547546 6.810289 6.305179 7.047563 38 H 10.073395 8.327014 8.544624 8.268861 8.869995 39 H 8.619494 7.278196 6.937801 7.076264 7.229377 40 H 6.861695 5.149965 4.633842 4.619384 4.804975 41 H 4.036897 3.830739 2.733548 3.865124 3.816585 42 H 5.526400 6.123677 5.431264 6.168389 6.054339 43 H 4.998189 5.062707 4.689753 5.088635 5.344593 44 H 2.719630 1.089644 2.184942 2.812687 4.224807 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877200 7.243031 6.561265 10.529264 7.377177 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909113 9.548789 30 C 5.870219 8.219305 7.962840 12.722173 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764397 32 H 6.787046 7.986847 7.085084 8.883255 7.166551 33 H 5.739706 7.646843 7.230623 11.274897 8.085940 34 H 2.439525 4.188742 3.174144 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022188 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775824 8.659597 13.610902 9.864586 44 H 3.387163 5.160324 5.010085 9.858291 6.122574 45 H 2.569927 3.956488 3.547397 8.105399 4.479178 46 H 2.769311 4.791215 4.198038 8.597403 5.102099 47 H 2.685093 4.464685 4.392276 9.448344 5.588343 48 H 3.436944 5.698711 5.407162 10.257749 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031439 9.070345 9.025227 7.924656 6.718120 27 C 8.701714 9.608508 9.365061 8.151028 7.068826 28 C 10.081814 10.989895 10.723907 9.488900 8.429780 29 C 10.838658 11.845693 11.705923 10.526279 9.386625 30 C 10.316409 11.422371 11.444667 10.359968 9.132604 31 C 8.962948 10.091705 10.173521 9.140107 7.882079 32 H 7.934907 8.373560 8.096605 7.338547 6.842693 33 H 9.088283 10.046636 10.107726 9.217956 8.169365 34 H 5.104234 5.995061 5.838664 4.726280 3.538432 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929272 4.246330 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055512 8.680458 7.413513 6.432212 42 H 11.915356 12.911644 12.743475 11.543394 10.425203 43 H 11.040858 12.198901 12.304751 11.266710 10.006852 44 H 7.076348 8.228538 8.539521 7.771700 6.543271 45 H 5.409787 6.502844 6.797650 6.086093 4.904927 46 H 6.455216 7.444987 7.325346 6.172365 4.940657 47 H 6.782786 7.941766 8.097608 7.136080 5.821956 48 H 7.837323 8.942434 8.944948 7.838052 6.554895 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428139 7.187746 7.198979 33 H 3.166887 3.691593 4.096264 4.084709 3.606294 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308991 8.318701 9.600879 10.029837 9.215964 37 H 8.331243 9.142017 10.507908 11.150852 10.504440 38 H 10.045611 10.629535 12.012680 12.838453 12.368645 39 H 8.148561 8.190953 9.476252 10.606182 10.581266 40 H 5.904613 6.138659 7.477532 8.484043 8.322459 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319628 3.649011 4.727629 5.433285 5.217085 47 H 4.007774 4.724213 5.633693 5.956782 5.404701 48 H 2.671910 3.194786 3.927237 4.236247 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026277 4.983559 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861196 8.797976 8.573817 5.229432 5.211595 37 H 9.129038 8.395982 9.261305 5.631978 6.806412 38 H 11.022539 9.126279 10.880904 7.017247 8.931432 39 H 9.437249 7.385014 9.495043 5.012505 8.081796 40 H 7.130531 6.481998 7.592266 2.756315 5.633059 41 H 3.363428 5.278303 4.255420 3.182953 4.521414 42 H 3.383810 7.965861 4.849047 6.933383 6.052601 43 H 2.132516 7.984655 4.102605 6.554029 4.562909 44 H 2.800508 5.158916 2.676934 3.644982 2.560712 45 H 4.099162 4.603028 3.783538 2.559561 3.028958 46 H 4.242056 7.415977 6.260364 2.653077 3.060131 47 H 4.428568 8.596703 6.840280 3.880967 2.513987 48 H 3.069160 7.887764 5.750832 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317065 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814536 10.098904 7.350818 5.456086 42 H 11.091098 12.233103 13.909598 11.582273 9.502355 43 H 9.723643 11.145090 13.113313 11.540823 9.239064 44 H 6.055973 7.086883 9.032284 8.286646 6.107830 45 H 4.864944 5.513071 7.318600 6.655967 4.598958 46 H 5.798745 6.885350 8.468922 6.399660 4.061937 47 H 5.351631 6.963112 8.869835 7.555788 5.164733 48 H 6.691868 8.110827 9.929623 8.105694 5.719935 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490863 6.386953 6.050411 4.763257 4.411892 47 H 4.893542 6.869836 5.982839 4.908568 4.829299 48 H 3.558075 5.131264 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450989357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2250 199. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 -0.000000003 0.000000710 0.000000265 2 9 0.000000352 0.000001149 0.000000697 3 9 -0.000000422 0.000000382 -0.000000088 4 8 -0.000000167 -0.000000071 -0.000000091 5 7 0.000000742 -0.000000124 0.000000338 6 7 0.000000782 -0.000000624 0.000000255 7 7 0.000001064 -0.000000578 0.000000390 8 7 -0.000000136 0.000000142 -0.000000008 9 7 -0.000000499 -0.000002101 -0.000001183 10 6 0.000000948 -0.000000836 0.000000269 11 6 0.000000963 -0.000000053 0.000000545 12 6 0.000000461 0.000000137 0.000000389 13 6 0.000000103 0.000000364 0.000000161 14 6 -0.000000167 0.000000692 0.000000188 15 6 -0.000000652 0.000000868 -0.000000035 16 6 -0.000000276 0.000000443 0.000000016 17 6 -0.000000066 0.000000262 0.000000057 18 6 -0.000000182 -0.000000112 -0.000000089 19 6 -0.000000299 -0.000001893 -0.000000885 20 6 -0.000000229 -0.000000494 -0.000000353 21 6 -0.000000089 -0.000000676 -0.000000366 22 6 -0.000000175 -0.000001066 -0.000000513 23 6 -0.000000388 -0.000001333 -0.000000789 24 6 -0.000000492 -0.000001193 -0.000000853 25 6 -0.000000464 -0.000000766 -0.000000579 26 6 -0.000000044 0.000000550 0.000000235 27 6 -0.000000198 0.000000352 0.000000035 28 6 -0.000000181 0.000000553 0.000000091 29 6 -0.000000074 0.000000976 0.000000346 30 6 0.000000142 0.000001163 0.000000573 31 6 0.000000188 0.000000939 0.000000472 32 1 0.000001047 -0.000001187 0.000000141 33 1 0.000000966 0.000000198 0.000000674 34 1 -0.000000179 -0.000000119 -0.000000209 35 1 -0.000000031 0.000000985 0.000000373 36 1 -0.000000026 0.000000282 0.000000083 37 1 0.000000095 -0.000000498 -0.000000147 38 1 -0.000000018 -0.000001238 -0.000000509 39 1 -0.000000646 -0.000001395 -0.000000960 40 1 -0.000000552 -0.000000646 -0.000000583 41 1 -0.000000324 0.000000060 -0.000000172 42 1 -0.000000084 0.000001109 0.000000401 43 1 0.000000276 0.000001460 0.000000759 44 1 0.000000674 0.000000494 0.000000599 45 1 0.000000550 0.000000045 0.000000355 46 1 -0.000000805 0.000000559 -0.000000260 47 1 -0.000000805 0.000001082 -0.000000047 48 1 -0.000000680 0.000001047 0.000000011 ------------------------------------------------------------------- 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 0.000000163 RMS 0.000000033 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 131 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.60902792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82082084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27259 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 -0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 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0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000022 0.000004 NO Predicted change in Energy=-7.923803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978204 7.926429 6.673974 2 9 0 -1.988322 10.819621 2.821638 3 9 0 2.368688 9.374734 -0.053926 4 8 0 1.084356 8.418105 4.470989 5 7 0 1.125698 11.198074 5.088925 6 7 0 2.144350 10.918927 5.933747 7 7 0 2.700506 12.625102 4.565948 8 7 0 -0.492539 7.381472 6.490033 9 7 0 3.769655 4.254627 11.989598 10 6 0 3.060438 11.797935 5.581542 11 6 0 1.478416 12.214592 4.284388 12 6 0 -0.101723 10.427974 5.116299 13 6 0 -0.055008 9.191329 4.180183 14 6 0 -1.351363 8.339591 4.374181 15 6 0 -1.369571 7.118393 3.444106 16 6 0 -1.478640 7.879717 5.803590 17 6 0 -2.193963 7.228435 8.034297 18 6 0 -0.874668 7.012494 7.765512 19 6 0 2.985523 4.722309 11.278232 20 6 0 0.120905 6.429461 8.682171 21 6 0 -0.114463 6.371100 10.060129 22 6 0 0.818287 5.809801 10.914038 23 6 0 2.013891 5.301539 10.396980 24 6 0 2.264303 5.361379 9.023450 25 6 0 1.322283 5.921857 8.177758 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179534 9.294252 1.966889 28 6 0 1.284293 9.733458 0.659014 29 6 0 0.321847 10.524106 0.058201 30 6 0 -0.789950 10.885381 0.808474 31 6 0 -0.892051 10.445704 2.114865 32 1 0 4.019553 11.849439 6.077691 33 1 0 0.822132 12.620292 3.528145 34 1 0 0.911354 7.972154 5.323305 35 1 0 -2.207661 8.975382 4.141055 36 1 0 -2.744239 7.002583 8.934893 37 1 0 -1.027500 6.781887 10.475321 38 1 0 0.628990 5.770683 11.980294 39 1 0 3.191467 4.967062 8.624164 40 1 0 1.510916 5.962835 7.112279 41 1 0 1.954253 8.676505 2.399703 42 1 0 0.442373 10.846430 -0.968786 43 1 0 -1.578160 11.502496 0.394380 44 1 0 -0.929902 11.080870 4.842127 45 1 0 -0.239444 10.104745 6.147353 46 1 0 -0.487772 6.499151 3.616971 47 1 0 -2.260846 6.514984 3.627497 48 1 0 -1.377751 7.428465 2.397892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482522 3.870521 5.596294 2.848118 0.000000 6 N 5.978590 5.174365 6.187656 3.085021 1.352516 7 N 7.666098 5.318598 5.658466 4.507747 2.188592 8 N 2.551342 5.245507 7.415060 2.763647 4.375870 9 N 9.341927 12.661158 13.161485 9.004158 10.140082 10 C 7.255836 5.836449 6.173242 4.069579 2.084640 11 C 6.630229 4.012961 5.261021 3.821442 1.343503 12 C 4.118036 2.996349 5.826103 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697658 3.803867 5.594809 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938475 4.278412 17 C 1.718345 6.333302 9.531198 4.985965 5.954275 18 C 2.539999 6.338479 8.788808 4.082573 5.355806 19 C 8.187284 11.551204 12.265535 7.975707 9.148880 20 C 3.984752 7.620248 9.489287 4.755733 6.054807 21 C 4.699586 8.700370 10.838910 6.071728 7.039215 22 C 6.072199 9.922815 11.636525 6.956070 7.941028 23 C 6.758094 10.190816 11.222221 6.759762 7.983324 24 C 6.291534 9.291915 9.925557 5.608988 7.130492 25 C 4.977336 7.977231 8.987656 4.475266 6.117025 26 C 5.273796 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654658 3.657123 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836244 3.613973 2.350146 4.948673 5.138929 30 C 6.924445 2.343768 3.605938 4.797342 4.699973 31 C 5.611083 1.356890 4.059933 3.683567 3.671840 32 H 8.044511 6.910641 6.815148 4.792798 3.126712 33 H 6.809636 3.411776 5.075107 4.314637 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241517 35 H 2.847756 2.278198 6.220959 3.355115 4.117050 36 H 2.453566 7.246590 10.609806 6.048825 6.882588 37 H 4.423287 8.706626 11.363186 6.571845 7.290558 38 H 6.768761 10.780680 12.682200 7.975329 8.786026 39 H 7.115191 9.734062 9.767998 5.796419 7.455926 40 H 4.919351 7.364959 7.983190 3.631352 5.625840 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867837 4.502923 2.591051 5.991666 6.106263 43 H 7.360820 2.554630 4.506214 5.763783 5.426073 44 H 4.183504 2.295839 6.145155 3.359359 2.073677 45 H 3.538813 3.824918 6.766914 2.721653 2.044321 46 H 4.193404 4.642269 5.468440 2.623608 5.181680 47 H 3.433337 4.387889 6.569904 3.940016 5.961190 48 H 4.592853 3.471642 4.882129 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447046 6.433762 0.000000 9 N 9.150292 11.239151 7.628150 0.000000 10 C 1.317543 1.358377 5.740570 9.923088 0.000000 11 C 2.200591 1.319582 5.666444 11.312873 2.087823 12 C 2.440102 3.603158 3.364677 10.016987 3.477428 13 C 3.301023 4.419556 2.966888 9.999303 4.296999 14 C 4.615758 5.900849 2.476368 10.045214 5.734269 15 C 5.743693 6.938869 3.180577 10.374885 6.789089 16 C 4.730729 6.443268 1.300711 8.885527 6.000414 17 C 6.070667 8.069033 2.302828 7.749366 7.382754 18 C 5.265933 7.383797 1.381671 6.857002 6.569264 19 C 8.226127 10.372566 6.488059 1.157424 9.084182 20 C 5.639456 7.872967 2.467409 5.383526 6.861142 21 C 6.543088 8.787640 3.729528 4.825835 7.719345 22 C 7.257059 9.502069 4.874447 3.505135 8.325893 23 C 7.175829 9.386530 5.086506 2.591364 8.153948 24 C 6.359795 8.533538 4.254310 3.505570 7.342330 25 C 5.539141 7.738098 2.876191 4.826946 6.655059 26 C 4.021793 4.375266 4.426473 11.336549 4.656876 27 C 4.393905 4.490327 5.187811 11.513525 4.782462 28 C 5.474289 5.062746 6.533739 12.828747 5.625658 29 C 6.164369 5.512893 7.204709 13.912296 6.295222 30 C 5.905900 5.415582 6.681762 13.775864 6.200033 31 C 4.901788 4.864571 5.356419 12.552741 5.428494 32 H 2.098323 2.151024 6.363311 9.627786 1.081073 33 H 3.229524 2.146008 6.160063 12.258403 3.146860 34 H 3.252136 5.042279 1.918612 8.150421 4.395662 35 H 5.092260 6.131158 3.316608 10.936794 6.147737 36 H 6.945713 8.963573 3.345303 7.701513 8.242247 37 H 6.913872 9.108341 4.065490 5.629633 8.113017 38 H 8.084644 10.307607 5.830561 3.487447 9.120512 39 H 6.615096 8.680769 4.894465 3.488268 7.479007 40 H 5.133519 7.230818 2.532499 5.639869 6.228367 41 H 4.189756 4.565187 4.939099 10.715166 4.592501 42 H 7.109637 6.236676 8.277317 14.914503 7.118035 43 H 6.699419 6.080231 7.437633 14.682637 6.964950 44 H 3.266325 3.954843 4.073381 10.943938 4.121132 45 H 2.528041 4.182863 2.756393 9.188503 3.751833 46 H 5.641802 6.970865 3.005494 9.657353 6.672813 47 H 6.642232 7.926490 3.474453 10.554662 7.748801 48 H 6.090221 6.952532 4.187055 11.338865 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526362 1.506948 2.481668 17 C 7.239472 4.809285 4.825171 3.916770 4.664932 18 C 6.687082 4.391045 4.274781 3.672812 4.350941 19 C 10.359515 8.947353 8.921843 8.919598 9.278017 20 C 7.392637 5.362193 5.284578 4.937099 5.489396 21 C 8.369162 6.395299 6.521579 6.142872 6.775360 22 C 9.241720 7.469117 7.585656 7.340091 7.892972 23 C 9.243421 7.657790 7.619670 7.538487 7.942999 24 C 8.369161 6.821604 6.595829 6.599885 6.886306 25 C 7.401435 5.630756 5.344810 5.240326 5.575414 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740123 3.584094 2.536407 3.621032 3.662577 28 C 4.397391 4.719193 3.806082 4.763613 4.651698 29 C 4.696387 5.076713 4.348454 5.118538 5.091574 30 C 4.358241 4.386369 3.844265 4.417069 4.633866 31 C 3.668094 3.103794 2.557271 3.122690 3.614679 32 H 3.131557 4.464275 5.221890 6.638351 7.639451 33 H 1.080373 2.860420 3.598933 4.874860 5.922966 34 H 4.404452 2.664625 1.930537 2.481075 3.076186 35 H 4.909195 2.737900 2.163811 1.091708 2.153264 36 H 8.162295 5.770429 5.884712 4.952553 5.661437 37 H 8.609388 6.547529 6.810281 6.305175 7.047570 38 H 10.073355 8.326988 8.544613 8.268859 8.870010 39 H 8.619449 7.278171 6.937795 7.076270 7.229405 40 H 6.861668 5.149952 4.633841 4.619392 4.804999 41 H 4.036895 3.830741 2.733548 3.865123 3.816582 42 H 5.526399 6.123676 5.431264 6.168390 6.054339 43 H 4.998190 5.062705 4.689753 5.088637 5.344595 44 H 2.719631 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027100 2.500913 3.716477 1.399133 22 C 5.973031 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792163 24 C 5.542486 4.933604 3.763207 2.452063 2.418972 25 C 4.161137 3.753893 2.487174 3.717287 1.398358 26 C 3.869688 6.254423 5.761672 10.287682 6.766970 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909935 11.864804 8.754480 29 C 6.576020 8.989375 8.553696 12.909110 9.548788 30 C 5.870221 8.219308 7.962839 12.722165 9.092854 31 C 4.531563 6.861885 6.611887 11.478682 7.764393 32 H 6.787043 7.986849 7.085067 8.883176 7.166515 33 H 5.739709 7.646853 7.230617 11.274851 8.085920 34 H 2.439527 4.188745 3.174145 7.093999 3.779774 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820149 2.742014 2.723895 4.581581 2.158338 38 H 6.858703 5.066063 4.644080 2.673056 3.401434 39 H 6.184586 5.870656 4.631904 2.673274 3.401518 40 H 3.784779 4.022186 2.686914 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773815 6.919522 42 H 7.639159 10.054634 9.629207 13.927021 10.618565 43 H 6.511066 8.775827 8.659596 13.610892 9.864582 44 H 3.387168 5.160335 5.010082 9.858261 6.122560 45 H 2.569928 3.956497 3.547389 8.105366 4.479159 46 H 2.769311 4.791211 4.198047 8.597434 5.102117 47 H 2.685093 4.464680 4.392285 9.448377 5.588361 48 H 3.436944 5.698708 5.407168 10.257772 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031433 9.070337 9.025221 7.924653 6.718119 27 C 8.701712 9.608505 9.365060 8.151029 7.068828 28 C 10.081812 10.989893 10.723907 9.488903 8.429784 29 C 10.838653 11.845687 11.705920 10.526280 9.386628 30 C 10.316401 11.422362 11.444661 10.359966 9.132604 31 C 8.962939 10.091694 10.173513 9.140103 7.882077 32 H 7.934866 8.373504 8.096538 7.338482 6.842644 33 H 9.088258 10.046602 10.107687 9.217920 8.169339 34 H 5.104231 5.995058 5.838660 4.726276 3.538429 35 H 6.796999 8.065392 8.393761 7.543027 6.170859 36 H 2.929274 4.246331 5.260327 5.271326 4.275257 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055512 8.680460 7.413516 6.432215 42 H 11.915352 12.911640 12.743474 11.543396 10.425207 43 H 11.040849 12.198890 12.304743 11.266707 10.006851 44 H 7.076329 8.228513 8.539495 7.771678 6.543256 45 H 5.409764 6.502816 6.797620 6.086066 4.904905 46 H 6.455233 7.445010 7.325374 6.172394 4.940683 47 H 6.782803 7.941789 8.097637 7.136112 5.821984 48 H 7.837333 8.942449 8.944968 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611896 6.428147 7.187753 7.198984 33 H 3.166883 3.691585 4.096256 4.084702 3.606290 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762822 4.037545 4.989292 5.046450 4.094398 36 H 7.308994 8.318703 9.600881 10.029839 9.215967 37 H 8.331236 9.142013 10.507904 11.150845 10.504429 38 H 10.045602 10.629531 12.012676 12.838445 12.368633 39 H 8.148559 8.190956 9.476257 10.606186 10.581266 40 H 5.904615 6.138664 7.477538 8.484050 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921037 4.976224 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319627 3.649010 4.727628 5.433285 5.217086 47 H 4.007773 4.724211 5.633691 5.956781 5.404701 48 H 2.671908 3.194782 3.927234 4.236246 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026264 4.983548 0.000000 35 H 2.828096 7.126637 4.779192 3.483165 0.000000 36 H 7.861200 8.797982 8.573831 5.229435 5.211596 37 H 9.129027 8.395950 9.261284 5.631977 6.806404 38 H 11.022526 9.126221 10.880868 7.017244 8.931425 39 H 9.437246 7.384942 9.495004 5.012500 8.081799 40 H 7.130534 6.481954 7.592244 2.756313 5.633066 41 H 3.363428 5.278310 4.255413 3.182954 4.521413 42 H 3.383810 7.965869 4.849040 6.933384 6.052601 43 H 2.132515 7.984659 4.102603 6.554029 4.562910 44 H 2.800505 5.158916 2.676937 3.644979 2.560713 45 H 4.099159 4.603027 3.783539 2.559557 3.028955 46 H 4.242057 7.415976 6.260360 2.653086 3.060131 47 H 4.428568 8.596701 6.840279 3.880975 2.513987 48 H 3.069160 7.887764 5.750829 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317071 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221104 8.814536 10.098904 7.350822 5.456091 42 H 11.091100 12.233096 13.909591 11.582279 9.502363 43 H 9.723647 11.145077 13.113298 11.540822 9.239069 44 H 6.055987 7.086866 9.032257 8.286624 6.107820 45 H 4.864955 5.513051 7.318571 6.655939 4.598941 46 H 5.798739 6.885362 8.468943 6.399693 4.061966 47 H 5.351623 6.963123 8.869857 7.555823 5.164762 48 H 6.691864 8.110833 9.929637 8.105721 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975350 4.514472 0.000000 45 H 4.571329 7.187099 6.069807 1.770076 0.000000 46 H 3.490860 6.386954 6.050413 4.763259 4.411893 47 H 4.893538 6.869835 5.982840 4.908570 4.829298 48 H 3.558070 5.131263 4.544442 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724522 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457113422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000035 -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1398 612. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000071 0.000000784 0.000000329 2 9 0.000000332 0.000001132 0.000000653 3 9 -0.000000421 0.000000386 -0.000000082 4 8 -0.000000135 0.000000033 -0.000000172 5 7 0.000000696 -0.000000163 0.000000403 6 7 0.000000735 -0.000000574 0.000000149 7 7 0.000001050 -0.000000449 0.000000510 8 7 -0.000000263 -0.000000022 -0.000000274 9 7 -0.000000464 -0.000002195 -0.000001162 10 6 0.000001007 -0.000000843 0.000000230 11 6 0.000000987 -0.000000237 0.000000499 12 6 0.000000618 0.000000268 0.000000401 13 6 -0.000000046 0.000000303 0.000000194 14 6 -0.000000231 0.000000568 0.000000135 15 6 -0.000000625 0.000000845 -0.000000063 16 6 0.000000010 0.000000552 0.000000319 17 6 -0.000000177 0.000000334 0.000000129 18 6 -0.000000103 0.000000048 -0.000000330 19 6 -0.000000523 -0.000001698 -0.000001090 20 6 -0.000000216 -0.000000542 -0.000000262 21 6 -0.000000077 -0.000000666 -0.000000262 22 6 -0.000000119 -0.000001147 -0.000000590 23 6 -0.000000289 -0.000001405 -0.000000752 24 6 -0.000000495 -0.000001173 -0.000000705 25 6 -0.000000369 -0.000000808 -0.000000586 26 6 0.000000090 0.000000563 0.000000242 27 6 -0.000000168 0.000000391 -0.000000005 28 6 -0.000000253 0.000000587 0.000000122 29 6 -0.000000037 0.000000928 0.000000385 30 6 0.000000146 0.000001143 0.000000490 31 6 0.000000123 0.000000971 0.000000515 32 1 0.000001040 -0.000001180 0.000000156 33 1 0.000000955 0.000000206 0.000000667 34 1 -0.000000173 -0.000000206 -0.000000059 35 1 -0.000000026 0.000000938 0.000000397 36 1 -0.000000050 0.000000256 0.000000108 37 1 0.000000068 -0.000000503 -0.000000148 38 1 -0.000000055 -0.000001253 -0.000000525 39 1 -0.000000674 -0.000001374 -0.000000978 40 1 -0.000000542 -0.000000606 -0.000000616 41 1 -0.000000315 0.000000075 -0.000000152 42 1 -0.000000089 0.000001099 0.000000398 43 1 0.000000253 0.000001449 0.000000749 44 1 0.000000661 0.000000453 0.000000607 45 1 0.000000538 0.000000050 0.000000342 46 1 -0.000000825 0.000000576 -0.000000266 47 1 -0.000000798 0.000001076 -0.000000048 48 1 -0.000000683 0.000001030 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 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 0.000000174 RMS 0.000000041 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= -3.82D-11 DEPred=-7.92D-12 R= 4.82D+00 Trust test= 4.82D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.40786885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82082078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 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D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000023 0.000004 NO Predicted change in Energy=-9.912973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926468 6.673993 2 9 0 -1.988324 10.819609 2.821626 3 9 0 2.368700 9.374725 -0.053917 4 8 0 1.084361 8.418119 4.471001 5 7 0 1.125690 11.198095 5.088914 6 7 0 2.144348 10.918958 5.933730 7 7 0 2.700484 12.625136 4.565927 8 7 0 -0.492536 7.381476 6.490040 9 7 0 3.769638 4.254565 11.989582 10 6 0 3.060428 11.797972 5.581520 11 6 0 1.478397 12.214615 4.284373 12 6 0 -0.101726 10.427987 5.116295 13 6 0 -0.055005 9.191337 4.180187 14 6 0 -1.351357 8.339595 4.374189 15 6 0 -1.369558 7.118390 3.444122 16 6 0 -1.478635 7.879732 5.803601 17 6 0 -2.193954 7.228466 8.034313 18 6 0 -0.874664 7.012506 7.765522 19 6 0 2.985511 4.722261 11.278220 20 6 0 0.120905 6.429460 8.682176 21 6 0 -0.114467 6.371081 10.060133 22 6 0 0.818279 5.809767 10.914036 23 6 0 2.013883 5.301508 10.396974 24 6 0 2.264299 5.361366 9.023446 25 6 0 1.322283 5.921858 8.177759 26 6 0 0.070374 9.649148 2.730455 27 6 0 1.179542 9.294251 1.966895 28 6 0 1.284302 9.733448 0.659018 29 6 0 0.321853 10.524085 0.058196 30 6 0 -0.789948 10.885360 0.808464 31 6 0 -0.892050 10.445693 2.114858 32 1 0 4.019545 11.849484 6.077664 33 1 0 0.822105 12.620309 3.528133 34 1 0 0.911358 7.972166 5.323315 35 1 0 -2.207658 8.975381 4.141057 36 1 0 -2.744230 7.002624 8.934912 37 1 0 -1.027503 6.781864 10.475329 38 1 0 0.628979 5.770634 11.980292 39 1 0 3.191462 4.967051 8.624156 40 1 0 1.510919 5.962850 7.112281 41 1 0 1.954264 8.676512 2.399716 42 1 0 0.442379 10.846402 -0.968793 43 1 0 -1.578161 11.502467 0.394364 44 1 0 -0.929909 11.080877 4.842121 45 1 0 -0.239442 10.104764 6.147351 46 1 0 -0.487757 6.499154 3.616993 47 1 0 -2.260831 6.514979 3.627517 48 1 0 -1.377739 7.428454 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647499 4.234263 4.799948 0.000000 5 N 5.482507 3.870520 5.596290 2.848121 0.000000 6 N 5.978580 5.174364 6.187642 3.085020 1.352516 7 N 7.666081 5.318593 5.658464 4.507755 2.188592 8 N 2.551342 5.245512 7.415058 2.763649 4.375888 9 N 9.341927 12.661174 13.161479 9.004163 10.140133 10 C 7.255825 5.836446 6.173230 4.069582 2.084640 11 C 6.630211 4.012957 5.261025 3.821450 1.343503 12 C 4.118020 2.996352 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697669 3.803866 5.594811 2.960658 5.057232 16 C 1.734487 4.218392 7.165717 2.938474 4.278413 17 C 1.718345 6.333300 9.531197 4.985963 5.954273 18 C 2.539999 6.338483 8.788806 4.082572 5.355820 19 C 8.187284 11.551219 12.265530 7.975711 9.148928 20 C 3.984752 7.620256 9.489283 4.755735 6.054834 21 C 4.699586 8.700386 10.838912 6.071734 7.039253 22 C 6.072198 9.922834 11.636526 6.956077 7.941073 23 C 6.758094 10.190829 11.222216 6.759766 7.983366 24 C 6.291534 9.291920 9.925546 5.608988 7.130525 25 C 4.977336 7.977233 8.987646 4.475264 6.117050 26 C 5.273792 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657119 28 C 7.590386 4.070221 1.346432 4.037484 4.668439 29 C 7.836242 3.613972 2.350146 4.948672 5.138926 30 C 6.924441 2.343768 3.605937 4.797342 4.699970 31 C 5.611078 1.356890 4.059932 3.683567 3.671838 32 H 8.044502 6.910638 6.815131 4.792800 3.126712 33 H 6.809615 3.411772 5.075122 4.314648 2.133282 34 H 4.117648 4.772267 5.745054 0.977366 3.241528 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246587 10.609805 6.048822 6.882584 37 H 4.423287 8.706648 11.363192 6.571853 7.290597 38 H 6.768761 10.780704 12.682203 7.975337 8.786077 39 H 7.115191 9.734063 9.767983 5.796417 7.455955 40 H 4.919351 7.364952 7.983175 3.631344 5.625852 41 H 6.569714 4.507202 2.584488 2.261353 3.778452 42 H 8.867835 4.502923 2.591051 5.991665 6.106260 43 H 7.360815 2.554630 4.506213 5.763784 5.426072 44 H 4.183482 2.295844 6.145158 3.359359 2.073677 45 H 3.538797 3.824923 6.766912 2.721650 2.044321 46 H 4.193417 4.642267 5.468441 2.623607 5.181681 47 H 3.433355 4.387888 6.569906 3.940016 5.961190 48 H 4.592863 3.471640 4.882132 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447069 6.433783 0.000000 9 N 9.150357 11.239226 7.628150 0.000000 10 C 1.317543 1.358377 5.740592 9.923166 0.000000 11 C 2.200591 1.319582 5.666461 11.312932 2.087823 12 C 2.440103 3.603158 3.364690 10.017019 3.477428 13 C 3.301022 4.419558 2.966892 9.999313 4.296999 14 C 4.615760 5.900851 2.476366 10.045211 5.734271 15 C 5.743693 6.938872 3.180565 10.374860 6.789089 16 C 4.730733 6.443270 1.300711 8.885526 6.000418 17 C 6.070671 8.069032 2.302828 7.749366 7.382758 18 C 5.265953 7.383814 1.381671 6.857002 6.569285 19 C 8.226188 10.372635 6.488059 1.157424 9.084255 20 C 5.639492 7.873001 2.467409 5.383526 6.861180 21 C 6.543136 8.787688 3.729531 4.825835 7.719397 22 C 7.257116 9.502128 4.874448 3.505135 8.325957 23 C 7.175884 9.386589 5.086506 2.591364 8.154012 24 C 6.359839 8.533585 4.254307 3.505570 7.342382 25 C 5.539175 7.738133 2.876187 4.826946 6.655098 26 C 4.021786 4.375265 4.426475 11.336556 4.656870 27 C 4.393894 4.490326 5.187812 11.513526 4.782453 28 C 5.474277 5.062744 6.533738 12.828746 5.625647 29 C 6.164359 5.512889 7.204709 13.912299 6.295211 30 C 5.905894 5.415576 6.681763 13.775873 6.200025 31 C 4.901783 4.864567 5.356421 12.552751 5.428488 32 H 2.098323 2.151024 6.363335 9.627878 1.081073 33 H 3.229524 2.146008 6.160077 12.258456 3.146860 34 H 3.252146 5.042295 1.918614 8.150425 4.395676 35 H 5.092262 6.131157 3.316609 10.936797 6.147738 36 H 6.945715 8.963569 3.345303 7.701513 8.242248 37 H 6.913921 9.108388 4.065495 5.629633 8.113069 38 H 8.084707 10.307673 5.830564 3.487448 9.120583 39 H 6.615137 8.680815 4.894461 3.488268 7.479057 40 H 5.133538 7.230839 2.532492 5.639868 6.228391 41 H 4.189744 4.565189 4.939099 10.715163 4.592492 42 H 7.109627 6.236671 8.277316 14.914505 7.118024 43 H 6.699414 6.080225 7.437635 14.682647 6.964942 44 H 3.266327 3.954842 4.073389 10.943970 4.121132 45 H 2.528043 4.182863 2.756409 9.188537 3.751834 46 H 5.641801 6.970869 3.005480 9.657320 6.672815 47 H 6.642233 7.926493 3.474438 10.554628 7.748803 48 H 6.090219 6.952534 4.187045 11.338841 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239468 4.809281 4.825169 3.916770 4.664933 18 C 6.687095 4.391053 4.274783 3.672810 4.350934 19 C 10.359569 8.947383 8.921852 8.919595 9.277993 20 C 7.392664 5.362210 5.284583 4.937097 5.489382 21 C 8.369201 6.395325 6.521591 6.142874 6.775347 22 C 9.241768 7.469147 7.585668 7.340092 7.892955 23 C 9.243468 7.657817 7.619679 7.538485 7.942977 24 C 8.369198 6.821623 6.595832 6.599879 6.886284 25 C 7.401461 5.630769 5.344810 5.240320 5.575394 26 C 3.313429 2.515639 1.525462 2.537343 2.997910 27 C 3.740126 3.584093 2.536407 3.621033 3.662579 28 C 4.397393 4.719192 3.806082 4.763614 4.651699 29 C 4.696387 5.076714 4.348454 5.118537 5.091574 30 C 4.358239 4.386371 3.844265 4.417069 4.633865 31 C 3.668092 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221889 6.638354 7.639452 33 H 1.080373 2.860420 3.598937 4.874861 5.922969 34 H 4.404465 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737902 2.163812 1.091708 2.153264 36 H 8.162288 5.770422 5.884709 4.952553 5.661440 37 H 8.609428 6.547558 6.810295 6.305181 7.047561 38 H 10.073409 8.327023 8.544628 8.268862 8.869993 39 H 8.619484 7.278187 6.937796 7.076262 7.229379 40 H 6.861683 5.149954 4.633834 4.619382 4.804978 41 H 4.036899 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168389 6.054338 43 H 4.998187 5.062708 4.689753 5.088636 5.344593 44 H 2.719629 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080926 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710609 3.511980 2.171149 1.091836 48 H 5.884183 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287688 6.766974 27 C 4.877200 7.243031 6.561264 10.529263 7.377177 28 C 6.126729 8.530426 7.909934 11.864803 8.754479 29 C 6.576019 8.989373 8.553695 12.909112 9.548789 30 C 5.870220 8.219306 7.962840 12.722173 9.092857 31 C 4.531562 6.861884 6.611888 11.478691 7.764398 32 H 6.787048 7.986855 7.085090 8.883261 7.166557 33 H 5.739707 7.646845 7.230625 11.274899 8.085942 34 H 2.439525 4.188742 3.174144 7.094003 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022190 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773812 6.919520 42 H 7.639158 10.054632 9.629206 13.927022 10.618565 43 H 6.511065 8.775825 8.659597 13.610901 9.864587 44 H 3.387163 5.160326 5.010086 9.858290 6.122574 45 H 2.569928 3.956492 3.547399 8.105398 4.479180 46 H 2.769311 4.791213 4.198037 8.597403 5.102098 47 H 2.685093 4.464683 4.392274 9.448344 5.588342 48 H 3.436944 5.698709 5.407161 10.257749 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031442 9.070347 9.025227 7.924652 6.718117 27 C 8.701717 9.608510 9.365060 8.151024 7.068822 28 C 10.081817 10.989897 10.723906 9.488896 8.429776 29 C 10.838661 11.845695 11.705922 10.526275 9.386622 30 C 10.316413 11.422374 11.444667 10.359964 9.132600 31 C 8.962951 10.091707 10.173521 9.140104 7.882076 32 H 7.934924 8.373577 8.096612 7.338542 6.842688 33 H 9.088292 10.046644 10.107728 9.217952 8.169361 34 H 5.104236 5.995064 5.838663 4.726276 3.538428 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929270 4.246329 5.260329 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680457 7.413508 6.432208 42 H 11.915359 12.911646 12.743474 11.543390 10.425199 43 H 11.040862 12.198904 12.304751 11.266707 10.006849 44 H 7.076353 8.228543 8.539521 7.771695 6.543266 45 H 5.409794 6.502850 6.797650 6.086088 4.904920 46 H 6.455215 7.444986 7.325346 6.172366 4.940658 47 H 6.782782 7.941763 8.097607 7.136083 5.821959 48 H 7.837322 8.942433 8.944948 7.838053 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611884 6.428132 7.187739 7.198974 33 H 3.166890 3.691597 4.096269 4.084712 3.606295 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046450 4.094398 36 H 7.308992 8.318702 9.600879 10.029837 9.215965 37 H 8.331249 9.142022 10.507913 11.150858 10.504446 38 H 10.045615 10.629539 12.012684 12.838457 12.368650 39 H 8.148555 8.190947 9.476246 10.606176 10.581260 40 H 5.904605 6.138651 7.477524 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921040 4.976229 4.040817 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007774 4.724213 5.633693 5.956781 5.404701 48 H 2.671910 3.194786 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434503 5.026277 4.983561 0.000000 35 H 2.828095 7.126638 4.779189 3.483165 0.000000 36 H 7.861198 8.797986 8.573820 5.229432 5.211595 37 H 9.129045 8.396006 9.261319 5.631983 6.806415 38 H 11.022544 9.126301 10.880916 7.017251 8.931434 39 H 9.437243 7.385000 9.495034 5.012499 8.081794 40 H 7.130524 6.481982 7.592256 2.756306 5.633057 41 H 3.363428 5.278298 4.255426 3.182953 4.521414 42 H 3.383810 7.965855 4.849049 6.933383 6.052601 43 H 2.132516 7.984650 4.102604 6.554029 4.562909 44 H 2.800509 5.158917 2.676933 3.644982 2.560712 45 H 4.099162 4.603029 3.783537 2.559561 3.028960 46 H 4.242055 7.415976 6.260366 2.653078 3.060131 47 H 4.428568 8.596703 6.840281 3.880968 2.513987 48 H 3.069159 7.887762 5.750834 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814541 10.098907 7.350811 5.456078 42 H 11.091099 12.233108 13.909602 11.582267 9.502348 43 H 9.723645 11.145096 13.113318 11.540817 9.239058 44 H 6.055976 7.086894 9.032292 8.286637 6.107820 45 H 4.864949 5.513084 7.318609 6.655957 4.598946 46 H 5.798742 6.885348 8.468919 6.399662 4.061941 47 H 5.351628 6.963106 8.869831 7.555792 5.164739 48 H 6.691866 8.110826 9.929622 8.105696 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763257 4.411893 47 H 4.893542 6.869836 5.982839 4.908568 4.829300 48 H 3.558075 5.131263 4.544440 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450516481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000040 0.000007 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3315 1966. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000001 0.000000687 0.000000221 2 9 0.000000450 0.000001127 0.000000673 3 9 -0.000000402 0.000000374 -0.000000108 4 8 -0.000000144 -0.000000095 -0.000000065 5 7 0.000000895 -0.000000301 0.000000481 6 7 0.000000594 -0.000000555 0.000000072 7 7 0.000001296 -0.000000577 0.000000358 8 7 -0.000000153 0.000000134 0.000000155 9 7 -0.000000383 -0.000002137 -0.000001085 10 6 0.000000885 -0.000000808 0.000000347 11 6 0.000000757 -0.000000108 0.000000636 12 6 0.000000537 0.000000217 0.000000400 13 6 0.000000088 0.000000373 0.000000126 14 6 -0.000000132 0.000000810 0.000000202 15 6 -0.000000670 0.000000876 -0.000000011 16 6 -0.000000339 0.000000397 -0.000000099 17 6 0.000000009 0.000000215 0.000000023 18 6 -0.000000172 -0.000000137 -0.000000046 19 6 -0.000000574 -0.000001766 -0.000001107 20 6 -0.000000259 -0.000000486 -0.000000362 21 6 -0.000000108 -0.000000700 -0.000000401 22 6 -0.000000056 -0.000001104 -0.000000525 23 6 -0.000000276 -0.000001380 -0.000000736 24 6 -0.000000516 -0.000001216 -0.000000725 25 6 -0.000000465 -0.000000746 -0.000000569 26 6 -0.000000073 0.000000555 0.000000171 27 6 -0.000000225 0.000000335 0.000000091 28 6 -0.000000136 0.000000529 0.000000088 29 6 -0.000000099 0.000001003 0.000000306 30 6 0.000000121 0.000001160 0.000000646 31 6 0.000000102 0.000000966 0.000000511 32 1 0.000001057 -0.000001175 0.000000134 33 1 0.000000940 0.000000232 0.000000600 34 1 -0.000000200 -0.000000097 -0.000000240 35 1 -0.000000022 0.000001015 0.000000353 36 1 -0.000000007 0.000000299 0.000000078 37 1 0.000000110 -0.000000481 -0.000000148 38 1 -0.000000007 -0.000001211 -0.000000515 39 1 -0.000000667 -0.000001386 -0.000000962 40 1 -0.000000569 -0.000000663 -0.000000578 41 1 -0.000000329 0.000000053 -0.000000182 42 1 -0.000000077 0.000001117 0.000000388 43 1 0.000000289 0.000001468 0.000000760 44 1 0.000000665 0.000000490 0.000000591 45 1 0.000000541 0.000000029 0.000000340 46 1 -0.000000784 0.000000543 -0.000000256 47 1 -0.000000811 0.000001074 -0.000000047 48 1 -0.000000682 0.000001051 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000234 RMS 0.000000058 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 133 DE= 5.28D-11 DEPred=-9.91D-12 R=-5.32D+00 Trust test=-5.32D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00282 0.00296 0.00353 0.00451 0.00803 Eigenvalues --- 0.00874 0.01047 0.01288 0.01615 0.01661 Eigenvalues --- 0.01849 0.01964 0.02099 0.02126 0.02132 Eigenvalues --- 0.02178 0.02190 0.02222 0.02229 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02285 Eigenvalues --- 0.02298 0.02308 0.02341 0.02360 0.02485 Eigenvalues --- 0.02523 0.02881 0.03025 0.03346 0.04380 Eigenvalues --- 0.04789 0.04889 0.05213 0.05423 0.05544 Eigenvalues --- 0.05612 0.06000 0.06659 0.07104 0.07444 Eigenvalues --- 0.07734 0.08361 0.08524 0.09593 0.12737 Eigenvalues --- 0.15338 0.15425 0.15857 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16023 0.16109 0.16237 0.17297 0.17903 Eigenvalues --- 0.18878 0.19406 0.21483 0.22016 0.22046 Eigenvalues --- 0.22822 0.23059 0.23243 0.23396 0.23729 Eigenvalues --- 0.24122 0.24563 0.24811 0.24998 0.25020 Eigenvalues --- 0.25112 0.25321 0.25796 0.26528 0.27046 Eigenvalues --- 0.28315 0.29307 0.29474 0.30387 0.31079 Eigenvalues --- 0.33033 0.33312 0.33666 0.34516 0.34658 Eigenvalues --- 0.34700 0.34886 0.34981 0.35144 0.35488 Eigenvalues --- 0.35535 0.35571 0.35599 0.35622 0.35720 Eigenvalues --- 0.35919 0.36007 0.36106 0.36219 0.37396 Eigenvalues --- 0.38810 0.40546 0.41087 0.42748 0.42924 Eigenvalues --- 0.43407 0.45247 0.45883 0.46113 0.46696 Eigenvalues --- 0.47087 0.47307 0.47466 0.47889 0.48056 Eigenvalues --- 0.48612 0.48751 0.49800 0.51432 0.52554 Eigenvalues --- 0.52924 0.53308 0.54304 0.55911 0.59960 Eigenvalues --- 0.64950 0.66636 1.31001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.66680340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82082085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000206 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.466734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926402 6.673962 2 9 0 -1.988319 10.819631 2.821646 3 9 0 2.368677 9.374733 -0.053933 4 8 0 1.084351 8.418097 4.470983 5 7 0 1.125705 11.198059 5.088933 6 7 0 2.144351 10.918905 5.933760 7 7 0 2.700526 12.625076 4.565964 8 7 0 -0.492541 7.381472 6.490029 9 7 0 3.769669 4.254674 11.989608 10 6 0 3.060447 11.797907 5.581559 11 6 0 1.478435 12.214575 4.284397 12 6 0 -0.101721 10.427967 5.116301 13 6 0 -0.055011 9.191325 4.180180 14 6 0 -1.351368 8.339590 4.374178 15 6 0 -1.369582 7.118397 3.444096 16 6 0 -1.478645 7.879710 5.803584 17 6 0 -2.193970 7.228410 8.034285 18 6 0 -0.874672 7.012485 7.765505 19 6 0 2.985534 4.722345 11.278238 20 6 0 0.120904 6.429462 8.682167 21 6 0 -0.114466 6.371103 10.060125 22 6 0 0.818288 5.809816 10.914037 23 6 0 2.013897 5.301562 10.396982 24 6 0 2.264311 5.361400 9.023453 25 6 0 1.322287 5.921866 8.177758 26 6 0 0.070366 9.649150 2.730453 27 6 0 1.179527 9.294249 1.966884 28 6 0 1.284286 9.733460 0.659011 29 6 0 0.321843 10.524116 0.058203 30 6 0 -0.789951 10.885395 0.808480 31 6 0 -0.892052 10.445712 2.114869 32 1 0 4.019560 11.849404 6.077713 33 1 0 0.822157 12.620278 3.528150 34 1 0 0.911350 7.972147 5.323300 35 1 0 -2.207665 8.975386 4.141056 36 1 0 -2.744247 7.002550 8.934879 37 1 0 -1.027505 6.781885 10.475315 38 1 0 0.628991 5.770701 11.980294 39 1 0 3.191478 4.967088 8.624169 40 1 0 1.510921 5.962842 7.112279 41 1 0 1.954244 8.676496 2.399694 42 1 0 0.442369 10.846445 -0.968782 43 1 0 -1.578158 11.502516 0.394390 44 1 0 -0.929895 11.080869 4.842130 45 1 0 -0.239445 10.104735 6.147353 46 1 0 -0.487785 6.499151 3.616957 47 1 0 -2.260859 6.514990 3.627486 48 1 0 -1.377764 7.428473 2.397884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918435 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647506 4.234263 4.799949 0.000000 5 N 5.482536 3.870522 5.596299 2.848115 0.000000 6 N 5.978598 5.174366 6.187670 3.085021 1.352515 7 N 7.666112 5.318603 5.658471 4.507740 2.188592 8 N 2.551342 5.245505 7.415059 2.763644 4.375857 9 N 9.341927 12.661146 13.161484 9.004152 10.140042 10 C 7.255846 5.836452 6.173256 4.069576 2.084640 11 C 6.630246 4.012965 5.261021 3.821434 1.343503 12 C 4.118051 2.996347 5.826104 2.421318 1.449264 13 C 4.045255 2.869612 4.882174 1.407336 2.499380 14 C 2.847167 2.994439 5.875238 2.438906 3.849365 15 C 3.697648 3.803869 5.594805 2.960660 5.057231 16 C 1.734487 4.218395 7.165716 2.938475 4.278412 17 C 1.718345 6.333306 9.531198 4.985967 5.954280 18 C 2.539999 6.338479 8.788808 4.082572 5.355798 19 C 8.187284 11.551193 12.265534 7.975701 9.148843 20 C 3.984752 7.620244 9.489287 4.755731 6.054789 21 C 4.699586 8.700362 10.838910 6.071726 7.039196 22 C 6.072198 9.922806 11.636525 6.956067 7.941001 23 C 6.758094 10.190807 11.222220 6.759757 7.983292 24 C 6.291534 9.291908 9.925557 5.608983 7.130460 25 C 4.977336 7.977227 8.987656 4.475261 6.117000 26 C 5.273800 2.369921 3.620821 2.360742 3.012522 27 C 6.427628 3.618378 2.346115 2.654659 3.657127 28 C 7.590388 4.070221 1.346432 4.037485 4.668447 29 C 7.836247 3.613973 2.350146 4.948673 5.138933 30 C 6.924450 2.343768 3.605938 4.797342 4.699975 31 C 5.611089 1.356890 4.059933 3.683567 3.671842 32 H 8.044519 6.910644 6.815166 4.792797 3.126712 33 H 6.809657 3.411781 5.075097 4.314627 2.133282 34 H 4.117655 4.772265 5.745057 0.977366 3.241509 35 H 2.847758 2.278200 6.220958 3.355115 4.117050 36 H 2.453566 7.246596 10.609806 6.048827 6.882596 37 H 4.423286 8.706618 11.363185 6.571844 7.290543 38 H 6.768761 10.780669 12.682199 7.975325 8.786000 39 H 7.115191 9.734055 9.767998 5.796413 7.455891 40 H 4.919351 7.364958 7.983191 3.631347 5.625817 41 H 6.569714 4.507202 2.584488 2.261353 3.778459 42 H 8.867840 4.502923 2.591051 5.991666 6.106267 43 H 7.360826 2.554630 4.506214 5.763783 5.426076 44 H 4.183525 2.295835 6.145153 3.359359 2.073677 45 H 3.538828 3.824913 6.766916 2.721654 2.044320 46 H 4.193394 4.642270 5.468435 2.623609 5.181679 47 H 3.433321 4.387891 6.569900 3.940017 5.961189 48 H 4.592844 3.471643 4.882126 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447030 6.433747 0.000000 9 N 9.150242 11.239092 7.628150 0.000000 10 C 1.317543 1.358377 5.740552 9.923026 0.000000 11 C 2.200591 1.319583 5.666431 11.312827 2.087823 12 C 2.440102 3.603158 3.364669 10.016963 3.477428 13 C 3.301025 4.419554 2.966884 9.999293 4.297000 14 C 4.615757 5.900849 2.476369 10.045215 5.734268 15 C 5.743693 6.938868 3.180584 10.374901 6.789088 16 C 4.730725 6.443266 1.300711 8.885526 6.000410 17 C 6.070666 8.069036 2.302828 7.749366 7.382754 18 C 5.265920 7.383786 1.381671 6.857002 6.569250 19 C 8.226080 10.372513 6.488059 1.157424 9.084125 20 C 5.639431 7.872942 2.467409 5.383526 6.861114 21 C 6.543061 8.787614 3.729527 4.825835 7.719314 22 C 7.257024 9.502033 4.874446 3.505135 8.325852 23 C 7.175787 9.386485 5.086506 2.591364 8.153898 24 C 6.359753 8.533493 4.254311 3.505570 7.342281 25 C 5.539108 7.738064 2.876192 4.826946 6.655021 26 C 4.021799 4.375269 4.426471 11.336541 4.656882 27 C 4.393916 4.490330 5.187810 11.513520 4.782472 28 C 5.474300 5.062752 6.533738 12.828743 5.625670 29 C 6.164378 5.512900 7.204708 13.912291 6.295233 30 C 5.905907 5.415588 6.681761 13.775856 6.200042 31 C 4.901793 4.864576 5.356417 12.552731 5.428500 32 H 2.098323 2.151024 6.363292 9.627714 1.081073 33 H 3.229524 2.146008 6.160053 12.258362 3.146860 34 H 3.252128 5.042267 1.918610 8.150415 4.395651 35 H 5.092258 6.131160 3.316608 10.936792 6.147737 36 H 6.945714 8.963580 3.345303 7.701513 8.242249 37 H 6.913851 9.108322 4.065488 5.629633 8.112994 38 H 8.084609 10.307570 5.830560 3.487447 9.120471 39 H 6.615051 8.680717 4.894467 3.488268 7.478952 40 H 5.133488 7.230785 2.532502 5.639868 6.228331 41 H 4.189768 4.565188 4.939097 10.715163 4.592511 42 H 7.109647 6.236683 8.277316 14.914498 7.118047 43 H 6.699424 6.080238 7.437632 14.682627 6.964957 44 H 3.266324 3.954845 4.073376 10.943916 4.121131 45 H 2.528039 4.182863 2.756383 9.188479 3.751832 46 H 5.641803 6.970861 3.005504 9.657374 6.672812 47 H 6.642232 7.926489 3.474462 10.554685 7.748800 48 H 6.090223 6.952532 4.187061 11.338882 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976893 2.526362 1.506948 2.481668 17 C 7.239479 4.809293 4.825174 3.916770 4.664928 18 C 6.687075 4.391042 4.274780 3.672812 4.350945 19 C 10.359472 8.947331 8.921834 8.919598 9.278032 20 C 7.392618 5.362183 5.284574 4.937100 5.489405 21 C 8.369141 6.395287 6.521575 6.142871 6.775368 22 C 9.241691 7.469101 7.585649 7.340090 7.892983 23 C 9.243385 7.657771 7.619663 7.538488 7.943013 24 C 8.369126 6.821586 6.595822 6.599887 6.886323 25 C 7.401407 5.630742 5.344805 5.240329 5.575428 26 C 3.313428 2.515639 1.525462 2.537342 2.997908 27 C 3.740122 3.584095 2.536407 3.621031 3.662574 28 C 4.397390 4.719193 3.806082 4.763613 4.651695 29 C 4.696389 5.076712 4.348454 5.118538 5.091573 30 C 4.358243 4.386368 3.844265 4.417070 4.633867 31 C 3.668096 3.103793 2.557271 3.122691 3.614680 32 H 3.131557 4.464275 5.221891 6.638350 7.639451 33 H 1.080373 2.860420 3.598929 4.874860 5.922963 34 H 4.404440 2.664622 1.930536 2.481076 3.076190 35 H 4.909198 2.737900 2.163811 1.091708 2.153264 36 H 8.162305 5.770438 5.884716 4.952553 5.661432 37 H 8.609374 6.547520 6.810276 6.305173 7.047573 38 H 10.073326 8.326972 8.544606 8.268858 8.870020 39 H 8.619408 7.278152 6.937788 7.076274 7.229423 40 H 6.861642 5.149940 4.633837 4.619397 4.805015 41 H 4.036892 3.830743 2.733548 3.865121 3.816578 42 H 5.526401 6.123675 5.431264 6.168390 6.054338 43 H 4.998193 5.062703 4.689753 5.088638 5.344596 44 H 2.719633 1.089644 2.184943 2.812691 4.224809 45 H 3.297445 1.089273 2.176718 2.737930 4.183662 46 H 6.080918 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717523 3.027101 2.500913 3.716477 1.399133 22 C 5.973030 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792163 24 C 5.542487 4.933604 3.763207 2.452062 2.418972 25 C 4.161139 3.753892 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761671 10.287675 6.766968 27 C 4.877199 7.243033 6.561264 10.529259 7.377176 28 C 6.126729 8.530428 7.909934 11.864801 8.754479 29 C 6.576021 8.989376 8.553695 12.909105 9.548787 30 C 5.870222 8.219311 7.962839 12.722158 9.092851 31 C 4.531565 6.861888 6.611886 11.478673 7.764390 32 H 6.787037 7.986846 7.085050 8.883110 7.166483 33 H 5.739711 7.646863 7.230612 11.274813 8.085905 34 H 2.439527 4.188747 3.174144 7.093993 3.779772 35 H 2.120372 4.267241 4.332030 9.797808 5.703127 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820147 2.742015 2.723895 4.581580 2.158338 38 H 6.858702 5.066064 4.644080 2.673056 3.401434 39 H 6.184587 5.870655 4.631904 2.673274 3.401518 40 H 3.784781 4.022185 2.686914 4.590047 2.148123 41 H 4.899598 7.145155 6.289962 9.773813 6.919521 42 H 7.639159 10.054635 9.629207 13.927017 10.618564 43 H 6.511068 8.775830 8.659596 13.610883 9.864580 44 H 3.387174 5.160347 5.010082 9.858240 6.122553 45 H 2.569928 3.956504 3.547385 8.105343 4.479148 46 H 2.769310 4.791208 4.198052 8.597454 5.102128 47 H 2.685092 4.464675 4.392290 9.448398 5.588373 48 H 3.436944 5.698705 5.407171 10.257787 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031429 9.070332 9.025215 7.924648 6.718116 27 C 8.701710 9.608502 9.365057 8.151026 7.068826 28 C 10.081810 10.989890 10.723905 9.488901 8.429783 29 C 10.838650 11.845683 11.705916 10.526278 9.386627 30 C 10.316397 11.422355 11.444655 10.359962 9.132602 31 C 8.962933 10.091687 10.173506 9.140098 7.882075 32 H 7.934832 8.373457 8.096481 7.338425 6.842600 33 H 9.088242 10.046578 10.107656 9.217889 8.169315 34 H 5.104229 5.995054 5.838655 4.726271 3.538425 35 H 6.796996 8.065389 8.393759 7.543028 6.170860 36 H 2.929276 4.246332 5.260327 5.271325 4.275256 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262965 9.055511 8.680458 7.413514 6.432214 42 H 11.915349 12.911636 12.743470 11.543395 10.425207 43 H 11.040843 12.198883 12.304736 11.266703 10.006850 44 H 7.076320 8.228499 8.539478 7.771663 6.543245 45 H 5.409751 6.502799 6.797600 6.086047 4.904890 46 H 6.455244 7.445024 7.325393 6.172415 4.940701 47 H 6.782813 7.941803 8.097656 7.136133 5.822002 48 H 7.837340 8.942458 8.944981 7.838091 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625069 5.611909 6.428162 7.187767 7.198994 33 H 3.166878 3.691576 4.096247 4.084696 3.606288 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762822 4.037545 4.989292 5.046451 4.094400 36 H 7.308997 8.318704 9.600882 10.029841 9.215970 37 H 8.331232 9.142011 10.507901 11.150841 10.504424 38 H 10.045595 10.629528 12.012673 12.838440 12.368626 39 H 8.148554 8.190953 9.476256 10.606184 10.581263 40 H 5.904614 6.138663 7.477539 8.484051 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976221 4.040807 45 H 3.461033 4.488507 5.708020 6.129329 5.423656 46 H 3.319626 3.649006 4.727625 5.433284 5.217086 47 H 4.007772 4.724208 5.633689 5.956780 5.404702 48 H 2.671907 3.194779 3.927232 4.236245 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026254 4.983537 0.000000 35 H 2.828097 7.126636 4.779196 3.483166 0.000000 36 H 7.861204 8.797981 8.573845 5.229437 5.211596 37 H 9.129021 8.395923 9.261273 5.631975 6.806398 38 H 11.022518 9.126174 10.880843 7.017240 8.931420 39 H 9.437241 7.384878 9.494968 5.012495 8.081801 40 H 7.130534 6.481914 7.592222 2.756309 5.633069 41 H 3.363428 5.278323 4.255402 3.182955 4.521411 42 H 3.383810 7.965885 4.849034 6.933385 6.052602 43 H 2.132515 7.984668 4.102603 6.554029 4.562912 44 H 2.800501 5.158916 2.676940 3.644977 2.560715 45 H 4.099157 4.603025 3.783541 2.559555 3.028951 46 H 4.242057 7.415975 6.260354 2.653093 3.060131 47 H 4.428569 8.596700 6.840278 3.880979 2.513987 48 H 3.069160 7.887767 5.750825 3.754155 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950988 2.470144 0.000000 41 H 8.221104 8.814535 10.098902 7.350819 5.456089 42 H 11.091102 12.233092 13.909586 11.582278 9.502365 43 H 9.723651 11.145071 13.113289 11.540819 9.239070 44 H 6.056002 7.086859 9.032242 8.286607 6.107812 45 H 4.864965 5.513041 7.318554 6.655920 4.598928 46 H 5.798734 6.885369 8.468957 6.399716 4.061986 47 H 5.351616 6.963128 8.869870 7.555847 5.164782 48 H 6.691860 8.110835 9.929645 8.105740 5.719973 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975346 4.514467 0.000000 45 H 4.571333 7.187099 6.069804 1.770076 0.000000 46 H 3.490855 6.386952 6.050414 4.763260 4.411894 47 H 4.893534 6.869835 5.982842 4.908572 4.829297 48 H 3.558067 5.131262 4.544443 4.417569 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724524 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4462010701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000062 -0.000013 0.000009 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 0.000000922 0.000000391 2 9 0.000000211 0.000001142 0.000000664 3 9 -0.000000413 0.000000417 -0.000000050 4 8 -0.000000138 0.000000027 -0.000000147 5 7 0.000000434 -0.000000060 0.000000176 6 7 0.000001116 -0.000000757 0.000000503 7 7 0.000000718 -0.000000583 0.000000675 8 7 -0.000000307 -0.000000162 -0.000000426 9 7 -0.000000626 -0.000002238 -0.000001307 10 6 0.000001066 -0.000000693 0.000000023 11 6 0.000001313 0.000000077 0.000000285 12 6 0.000000417 0.000000083 0.000000381 13 6 0.000000043 0.000000289 0.000000231 14 6 -0.000000300 0.000000447 0.000000134 15 6 -0.000000615 0.000000842 -0.000000094 16 6 0.000000011 0.000000605 0.000000316 17 6 -0.000000155 0.000000460 0.000000148 18 6 -0.000000139 0.000000016 -0.000000231 19 6 -0.000000107 -0.000001842 -0.000000730 20 6 -0.000000182 -0.000000497 -0.000000330 21 6 -0.000000048 -0.000000647 -0.000000230 22 6 -0.000000320 -0.000001116 -0.000000544 23 6 -0.000000479 -0.000001361 -0.000000810 24 6 -0.000000480 -0.000001148 -0.000000941 25 6 -0.000000357 -0.000000775 -0.000000602 26 6 0.000000091 0.000000584 0.000000306 27 6 -0.000000106 0.000000452 -0.000000042 28 6 -0.000000300 0.000000627 0.000000123 29 6 -0.000000054 0.000000894 0.000000423 30 6 0.000000160 0.000001093 0.000000411 31 6 0.000000242 0.000000935 0.000000448 32 1 0.000000976 -0.000001202 0.000000158 33 1 0.000000979 0.000000134 0.000000764 34 1 -0.000000137 -0.000000193 -0.000000096 35 1 -0.000000036 0.000000903 0.000000421 36 1 -0.000000050 0.000000273 0.000000130 37 1 0.000000055 -0.000000512 -0.000000140 38 1 -0.000000069 -0.000001306 -0.000000528 39 1 -0.000000639 -0.000001401 -0.000000980 40 1 -0.000000519 -0.000000573 -0.000000597 41 1 -0.000000291 0.000000117 -0.000000125 42 1 -0.000000103 0.000001077 0.000000411 43 1 0.000000224 0.000001406 0.000000737 44 1 0.000000668 0.000000469 0.000000614 45 1 0.000000550 0.000000082 0.000000387 46 1 -0.000000829 0.000000590 -0.000000265 47 1 -0.000000779 0.000001086 -0.000000050 48 1 -0.000000681 0.000001015 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 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 0.000000597 RMS 0.000000138 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 90 134 DE= -2.55D-11 DEPred=-2.47D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00287 0.00314 0.00419 0.00455 0.00581 Eigenvalues --- 0.00870 0.01048 0.01252 0.01550 0.01656 Eigenvalues --- 0.01853 0.01966 0.02105 0.02126 0.02137 Eigenvalues --- 0.02178 0.02189 0.02221 0.02231 0.02234 Eigenvalues --- 0.02238 0.02243 0.02265 0.02274 0.02285 Eigenvalues --- 0.02297 0.02298 0.02312 0.02353 0.02481 Eigenvalues --- 0.02519 0.02865 0.03180 0.03339 0.04426 Eigenvalues --- 0.04769 0.04841 0.05213 0.05436 0.05544 Eigenvalues --- 0.05612 0.05998 0.06653 0.07095 0.07493 Eigenvalues --- 0.07726 0.08360 0.08540 0.09595 0.12714 Eigenvalues --- 0.15332 0.15416 0.15857 0.15967 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16024 0.16109 0.16234 0.17305 0.17938 Eigenvalues --- 0.18889 0.19406 0.21286 0.22025 0.22077 Eigenvalues --- 0.22696 0.23021 0.23230 0.23433 0.23744 Eigenvalues --- 0.24119 0.24528 0.24788 0.24997 0.25044 Eigenvalues --- 0.25093 0.25332 0.25801 0.26612 0.26997 Eigenvalues --- 0.28310 0.29326 0.29480 0.30391 0.31093 Eigenvalues --- 0.33032 0.33288 0.33679 0.34522 0.34659 Eigenvalues --- 0.34699 0.34893 0.34981 0.35151 0.35489 Eigenvalues --- 0.35535 0.35572 0.35601 0.35621 0.35717 Eigenvalues --- 0.35919 0.36008 0.36117 0.36226 0.37405 Eigenvalues --- 0.38925 0.40579 0.41111 0.42741 0.42918 Eigenvalues --- 0.43410 0.45237 0.45840 0.46113 0.46695 Eigenvalues --- 0.47068 0.47338 0.47463 0.47886 0.48084 Eigenvalues --- 0.48613 0.48739 0.49847 0.51435 0.52564 Eigenvalues --- 0.52975 0.53291 0.54279 0.55914 0.59959 Eigenvalues --- 0.64934 0.66688 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.59451046D-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= 2.86891318D-03 Quartic linear search produced a step of -0.28004. 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 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -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 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 0.00000 1.92451 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 -0.00000 0.00000 0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 -0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 -0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10934 0.00000 -0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 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-0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00000 -0.00001 -0.00000 1.27259 D6 -0.83469 0.00000 0.00000 -0.00001 -0.00000 -0.83469 D7 -2.93360 0.00000 0.00000 -0.00001 -0.00000 -2.93361 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.976904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978208 7.926408 6.673970 2 9 0 -1.988328 10.819614 2.821630 3 9 0 2.368689 9.374730 -0.053926 4 8 0 1.084356 8.418112 4.470991 5 7 0 1.125702 11.198077 5.088925 6 7 0 2.144344 10.918933 5.933760 7 7 0 2.700520 12.625096 4.565954 8 7 0 -0.492533 7.381488 6.490039 9 7 0 3.769651 4.254613 11.989596 10 6 0 3.060438 11.797935 5.581558 11 6 0 1.478433 12.214587 4.284382 12 6 0 -0.101723 10.427983 5.116294 13 6 0 -0.055009 9.191335 4.180183 14 6 0 -1.351364 8.339599 4.374186 15 6 0 -1.369582 7.118403 3.444107 16 6 0 -1.478639 7.879722 5.803593 17 6 0 -2.193963 7.228417 8.034293 18 6 0 -0.874665 7.012496 7.765513 19 6 0 2.985523 4.722302 11.278231 20 6 0 0.120910 6.429466 8.682173 21 6 0 -0.114461 6.371098 10.060130 22 6 0 0.818287 5.809796 10.914038 23 6 0 2.013893 5.301537 10.396980 24 6 0 2.264309 5.361386 9.023451 25 6 0 1.322290 5.921867 8.177760 26 6 0 0.070368 9.649150 2.730452 27 6 0 1.179534 9.294253 1.966889 28 6 0 1.284292 9.733453 0.659013 29 6 0 0.321843 10.524094 0.058195 30 6 0 -0.789956 10.885369 0.808466 31 6 0 -0.892055 10.445699 2.114859 32 1 0 4.019548 11.849440 6.077717 33 1 0 0.822157 12.620283 3.528129 34 1 0 0.911358 7.972170 5.323312 35 1 0 -2.207662 8.975394 4.141065 36 1 0 -2.744241 7.002551 8.934885 37 1 0 -1.027500 6.781881 10.475322 38 1 0 0.628987 5.770671 11.980294 39 1 0 3.191474 4.967072 8.624165 40 1 0 1.510925 5.962851 7.112282 41 1 0 1.954256 8.676512 2.399707 42 1 0 0.442368 10.846413 -0.968794 43 1 0 -1.578168 11.502478 0.394368 44 1 0 -0.929897 11.080883 4.842115 45 1 0 -0.239451 10.104758 6.147348 46 1 0 -0.487784 6.499159 3.616966 47 1 0 -2.260858 6.514997 3.627502 48 1 0 -1.377767 7.428478 2.397894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918438 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482541 3.870535 5.596296 2.848114 0.000000 6 N 5.978600 5.174378 6.187671 3.085024 1.352516 7 N 7.666117 5.318620 5.658469 4.507739 2.188592 8 N 2.551342 5.245506 7.415057 2.763643 4.375860 9 N 9.341925 12.661168 13.161487 9.004164 10.140090 10 C 7.255849 5.836467 6.173258 4.069578 2.084640 11 C 6.630253 4.012981 5.261013 3.821432 1.343503 12 C 4.118057 2.996353 5.826101 2.421318 1.449264 13 C 4.045258 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994433 5.875241 2.438907 3.849364 15 C 3.697644 3.803852 5.594811 2.960666 5.057233 16 C 1.734487 4.218394 7.165718 2.938475 4.278413 17 C 1.718345 6.333312 9.531198 4.985968 5.954290 18 C 2.539999 6.338483 8.788806 4.082572 5.355808 19 C 8.187283 11.551212 12.265535 7.975712 9.148886 20 C 3.984752 7.620252 9.489284 4.755733 6.054807 21 C 4.699586 8.700376 10.838910 6.071730 7.039219 22 C 6.072198 9.922823 11.636526 6.956074 7.941034 23 C 6.758093 10.190823 11.222220 6.759765 7.983327 24 C 6.291533 9.291919 9.925553 5.608989 7.130489 25 C 4.977334 7.977233 8.987651 4.475265 6.117021 26 C 5.273803 2.369921 3.620821 2.360742 3.012524 27 C 6.427631 3.618378 2.346115 2.654658 3.657124 28 C 7.590391 4.070221 1.346432 4.037484 4.668447 29 C 7.836249 3.613973 2.350146 4.948672 5.138939 30 C 6.924452 2.343768 3.605938 4.797342 4.699985 31 C 5.611092 1.356890 4.059933 3.683567 3.671850 32 H 8.044519 6.910659 6.815171 4.792800 3.126712 33 H 6.809666 3.411799 5.075085 4.314623 2.133282 34 H 4.117656 4.772267 5.745057 0.977366 3.241505 35 H 2.847757 2.278193 6.220965 3.355115 4.117046 36 H 2.453566 7.246603 10.609807 6.048828 6.882608 37 H 4.423288 8.706634 11.363187 6.571847 7.290564 38 H 6.768761 10.780690 12.682202 7.975333 8.786036 39 H 7.115189 9.734065 9.767993 5.796420 7.455921 40 H 4.919349 7.364959 7.983183 3.631348 5.625830 41 H 6.569717 4.507202 2.584488 2.261352 3.778451 42 H 8.867841 4.502923 2.591051 5.991665 6.106273 43 H 7.360828 2.554630 4.506213 5.763783 5.426089 44 H 4.183537 2.295843 6.145148 3.359359 2.073677 45 H 3.538832 3.824917 6.766914 2.721656 2.044321 46 H 4.193391 4.642255 5.468436 2.623617 5.181682 47 H 3.433313 4.387873 6.569908 3.940022 5.961190 48 H 4.592839 3.471620 4.882136 3.367367 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447031 6.433748 0.000000 9 N 9.150298 11.239150 7.628152 0.000000 10 C 1.317543 1.358377 5.740553 9.923087 0.000000 11 C 2.200591 1.319582 5.666434 11.312878 2.087823 12 C 2.440102 3.603158 3.364675 10.017002 3.477428 13 C 3.301027 4.419556 2.966885 9.999310 4.297003 14 C 4.615757 5.900850 2.476369 10.045217 5.734269 15 C 5.743698 6.938871 3.180586 10.374893 6.789094 16 C 4.730724 6.443267 1.300711 8.885528 6.000409 17 C 6.070672 8.069045 2.302828 7.749364 7.382760 18 C 5.265927 7.383793 1.381671 6.857002 6.569256 19 C 8.226129 10.372562 6.488061 1.157424 9.084178 20 C 5.639448 7.872959 2.467410 5.383526 6.861130 21 C 6.543083 8.787638 3.729528 4.825835 7.719337 22 C 7.257057 9.502068 4.874447 3.505135 8.325887 23 C 7.175827 9.386524 5.086507 2.591364 8.153940 24 C 6.359789 8.533524 4.254312 3.505570 7.342317 25 C 5.539132 7.738084 2.876193 4.826946 6.655044 26 C 4.021804 4.375274 4.426471 11.336556 4.656888 27 C 4.393917 4.490328 5.187809 11.513529 4.782474 28 C 5.474304 5.062755 6.533737 12.828750 5.625676 29 C 6.164387 5.512913 7.204707 13.912301 6.295246 30 C 5.905919 5.415606 6.681760 13.775871 6.200058 31 C 4.901803 4.864590 5.356417 12.552748 5.428513 32 H 2.098323 2.151024 6.363292 9.627781 1.081073 33 H 3.229524 2.146008 6.160056 12.258409 3.146860 34 H 3.252125 5.042263 1.918610 8.150424 4.395648 35 H 5.092254 6.131158 3.316607 10.936795 6.147734 36 H 6.945722 8.963593 3.345303 7.701508 8.242258 37 H 6.913868 9.108343 4.065489 5.629633 8.113012 38 H 8.084645 10.307610 5.830561 3.487448 9.120510 39 H 6.615090 8.680752 4.894468 3.488268 7.478992 40 H 5.133506 7.230798 2.532502 5.639868 6.228348 41 H 4.189763 4.565178 4.939097 10.715168 4.592505 42 H 7.109657 6.236697 8.277314 14.914507 7.118061 43 H 6.699439 6.080261 7.437631 14.682644 6.964977 44 H 3.266324 3.954844 4.073384 10.943957 4.121131 45 H 2.528039 4.182863 2.756390 9.188524 3.751831 46 H 5.641811 6.970866 3.005507 9.657364 6.672821 47 H 6.642235 7.926492 3.474463 10.554667 7.748804 48 H 6.090229 6.952536 4.187063 11.338875 6.994680 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898164 3.918800 2.562607 1.535154 0.000000 16 C 5.462905 2.976896 2.526363 1.506948 2.481668 17 C 7.239490 4.809304 4.825178 3.916770 4.664924 18 C 6.687084 4.391053 4.274783 3.672812 4.350943 19 C 10.359517 8.947366 8.921849 8.919601 9.278025 20 C 7.392635 5.362200 5.284580 4.937100 5.489402 21 C 8.369166 6.395310 6.521583 6.142873 6.775364 22 C 9.241725 7.469130 7.585661 7.340092 7.892977 23 C 9.243421 7.657801 7.619675 7.538490 7.943006 24 C 8.369154 6.821612 6.595832 6.599888 6.886316 25 C 7.401426 5.630761 5.344811 5.240328 5.575424 26 C 3.313429 2.515639 1.525462 2.537343 2.997906 27 C 3.740116 3.584093 2.536407 3.621034 3.662579 28 C 4.397388 4.719192 3.806082 4.763615 4.651697 29 C 4.696395 5.076713 4.348454 5.118537 5.091567 30 C 4.358257 4.386371 3.844265 4.417067 4.633854 31 C 3.668107 3.103796 2.557271 3.122688 3.614668 32 H 3.131557 4.464275 5.221894 6.638351 7.639459 33 H 1.080373 2.860420 3.598927 4.874860 5.922960 34 H 4.404436 2.664622 1.930537 2.481080 3.076201 35 H 4.909196 2.737894 2.163810 1.091708 2.153264 36 H 8.162320 5.770452 5.884720 4.952553 5.661426 37 H 8.609397 6.547541 6.810285 6.305175 7.047570 38 H 10.073364 8.327003 8.544620 8.268861 8.870014 39 H 8.619438 7.278177 6.937797 7.076274 7.229416 40 H 6.861653 5.149952 4.633839 4.619395 4.805011 41 H 4.036878 3.830738 2.733548 3.865126 3.816591 42 H 5.526408 6.123677 5.431264 6.168389 6.054330 43 H 4.998211 5.062708 4.689754 5.088634 5.344579 44 H 2.719633 1.089644 2.184943 2.812691 4.224807 45 H 3.297445 1.089273 2.176718 2.737927 4.183662 46 H 6.080919 4.222877 2.784299 2.169418 1.091289 47 H 6.848293 4.710608 3.511981 2.171149 1.091836 48 H 5.884179 4.244411 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605363 5.699581 0.000000 20 C 3.598335 2.533122 1.473553 4.226102 0.000000 21 C 4.717524 3.027101 2.500913 3.716477 1.399133 22 C 5.973031 4.402166 3.771708 2.451977 2.418997 23 C 6.320128 5.196269 4.265649 1.433940 2.792162 24 C 5.542487 4.933602 3.763207 2.452062 2.418972 25 C 4.161138 3.753891 2.487174 3.717286 1.398358 26 C 3.869689 6.254429 5.761673 10.287687 6.766972 27 C 4.877200 7.243035 6.561264 10.529266 7.377176 28 C 6.126730 8.530430 7.909934 11.864807 8.754478 29 C 6.576020 8.989378 8.553696 12.909113 9.548788 30 C 5.870221 8.219313 7.962840 12.722171 9.092855 31 C 4.531564 6.861892 6.611889 11.478688 7.764395 32 H 6.787036 7.986850 7.085055 8.883167 7.166498 33 H 5.739714 7.646876 7.230622 11.274854 8.085921 34 H 2.439528 4.188747 3.174145 7.094002 3.779773 35 H 2.120371 4.267240 4.332029 9.797811 5.703127 36 H 3.489436 1.079299 2.205186 6.597045 2.932811 37 H 4.820148 2.742016 2.723895 4.581581 2.158338 38 H 6.858703 5.066063 4.644080 2.673056 3.401434 39 H 6.184587 5.870653 4.631904 2.673274 3.401518 40 H 3.784780 4.022184 2.686914 4.590047 2.148123 41 H 4.899600 7.145157 6.289962 9.773816 6.919520 42 H 7.639159 10.054636 9.629206 13.927024 10.618565 43 H 6.511066 8.775833 8.659598 13.610898 9.864584 44 H 3.387180 5.160364 5.010097 9.858279 6.122574 45 H 2.569929 3.956516 3.547399 8.105384 4.479171 46 H 2.769312 4.791205 4.198051 8.597445 5.102125 47 H 2.685091 4.464667 4.392286 9.448382 5.588366 48 H 3.436944 5.698701 5.407170 10.257781 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031436 9.070342 9.025225 7.924654 6.718119 27 C 8.701713 9.608507 9.365061 8.151028 7.068825 28 C 10.081813 10.989895 10.723908 9.488901 8.429781 29 C 10.838655 11.845691 11.705922 10.526279 9.386625 30 C 10.316406 11.422367 11.444665 10.359967 9.132603 31 C 8.962943 10.091700 10.173518 9.140105 7.882078 32 H 7.934852 8.373493 8.096525 7.338464 6.842624 33 H 9.088267 10.046611 10.107689 9.217914 8.169332 34 H 5.104231 5.995059 5.838661 4.726277 3.538429 35 H 6.796997 8.065391 8.393761 7.543028 6.170859 36 H 2.929275 4.246330 5.260324 5.271322 4.275254 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055513 8.680460 7.413514 6.432212 42 H 11.915354 12.911643 12.743475 11.543394 10.425204 43 H 11.040854 12.198896 12.304748 11.266708 10.006851 44 H 7.076347 8.228532 8.539511 7.771690 6.543265 45 H 5.409778 6.502833 6.797636 6.086079 4.904915 46 H 6.455240 7.445018 7.325385 6.172408 4.940696 47 H 6.782804 7.941791 8.097642 7.136121 5.821993 48 H 7.837337 8.942454 8.944977 7.838086 6.554925 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625076 5.611913 6.428171 7.187782 7.199011 33 H 3.166876 3.691566 4.096240 4.084699 3.606300 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762824 4.037550 4.989297 5.046454 4.094400 36 H 7.309001 8.318706 9.600883 10.029843 9.215975 37 H 8.331240 9.142015 10.507906 11.150848 10.504434 38 H 10.045608 10.629535 12.012680 12.838451 12.368641 39 H 8.148560 8.190954 9.476254 10.606184 10.581266 40 H 5.904612 6.138659 7.477533 8.484044 8.322460 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988568 4.921031 4.976220 4.040809 45 H 3.461033 4.488505 5.708020 6.129330 5.423658 46 H 3.319622 3.649008 4.727622 5.433273 5.217071 47 H 4.007771 4.724214 5.633691 5.956774 5.404690 48 H 2.671905 3.194789 3.927236 4.236238 3.849923 31 32 33 34 35 31 C 0.000000 32 H 6.465182 0.000000 33 H 3.108806 4.161478 0.000000 34 H 4.434503 5.026251 4.983532 0.000000 35 H 2.828096 7.126633 4.779195 3.483167 0.000000 36 H 7.861209 8.797988 8.573862 5.229437 5.211596 37 H 9.129033 8.395938 9.261298 5.631976 6.806400 38 H 11.022534 9.126213 10.880882 7.017245 8.931424 39 H 9.437247 7.384924 9.494992 5.012502 8.081801 40 H 7.130531 6.481932 7.592230 2.756312 5.633067 41 H 3.363428 5.278320 4.255386 3.182955 4.521418 42 H 3.383810 7.965902 4.849038 6.933385 6.052605 43 H 2.132516 7.984689 4.102622 6.554030 4.562911 44 H 2.800503 5.158915 2.676940 3.644978 2.560710 45 H 4.099159 4.603025 3.783541 2.559556 3.028941 46 H 4.242044 7.415986 6.260351 2.653107 3.060131 47 H 4.428558 8.596705 6.840276 3.880989 2.513987 48 H 3.069145 7.887776 5.750821 3.754167 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282709 4.951773 4.298338 0.000000 40 H 4.744397 4.292371 4.950989 2.470144 0.000000 41 H 8.221105 8.814536 10.098906 7.350819 5.456085 42 H 11.091104 12.233099 13.909596 11.582276 9.502357 43 H 9.723656 11.145084 13.113307 11.540823 9.239066 44 H 6.056021 7.086886 9.032279 8.286633 6.107825 45 H 4.864979 5.513065 7.318590 6.655952 4.598947 46 H 5.798729 6.885366 8.468950 6.399709 4.061982 47 H 5.351605 6.963120 8.869857 7.555835 5.164776 48 H 6.691854 8.110833 9.929641 8.105735 5.719970 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479364 5.975345 4.514471 0.000000 45 H 4.571329 7.187100 6.069807 1.770076 0.000000 46 H 3.490866 6.386940 6.050395 4.763261 4.411899 47 H 4.893548 6.869828 5.982825 4.908570 4.829296 48 H 3.558085 5.131254 4.544421 4.417564 4.745171 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298756 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449950731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000012 0.000004 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000011 0.000000852 0.000000351 2 9 0.000000417 0.000001200 0.000000649 3 9 -0.000000343 0.000000360 -0.000000149 4 8 -0.000000150 -0.000000020 -0.000000077 5 7 0.000000800 -0.000000251 0.000000348 6 7 0.000000637 -0.000000483 0.000000180 7 7 0.000001262 -0.000000405 0.000000370 8 7 -0.000000347 -0.000000227 -0.000000192 9 7 -0.000000456 -0.000002076 -0.000001150 10 6 0.000000939 -0.000001009 0.000000206 11 6 0.000000714 -0.000000213 0.000000733 12 6 0.000000650 0.000000203 0.000000382 13 6 -0.000000062 0.000000446 0.000000224 14 6 -0.000000193 0.000000808 0.000000152 15 6 -0.000000564 0.000000870 0.000000022 16 6 0.000000027 0.000000516 0.000000069 17 6 -0.000000074 0.000000272 0.000000080 18 6 -0.000000120 -0.000000004 -0.000000061 19 6 -0.000000407 -0.000001899 -0.000001006 20 6 -0.000000288 -0.000000524 -0.000000314 21 6 -0.000000149 -0.000000804 -0.000000395 22 6 -0.000000138 -0.000001083 -0.000000534 23 6 -0.000000361 -0.000001311 -0.000000738 24 6 -0.000000519 -0.000001193 -0.000000848 25 6 -0.000000391 -0.000000690 -0.000000552 26 6 0.000000089 0.000000581 0.000000252 27 6 -0.000000176 0.000000370 0.000000055 28 6 -0.000000300 0.000000556 0.000000197 29 6 -0.000000051 0.000001025 0.000000321 30 6 0.000000155 0.000001157 0.000000552 31 6 0.000000123 0.000000887 0.000000507 32 1 0.000001069 -0.000001162 0.000000156 33 1 0.000000949 0.000000238 0.000000626 34 1 -0.000000268 -0.000000229 -0.000000241 35 1 -0.000000108 0.000000855 0.000000313 36 1 -0.000000019 0.000000290 0.000000096 37 1 0.000000102 -0.000000480 -0.000000132 38 1 -0.000000027 -0.000001217 -0.000000512 39 1 -0.000000638 -0.000001377 -0.000000968 40 1 -0.000000535 -0.000000631 -0.000000601 41 1 -0.000000340 0.000000050 -0.000000180 42 1 -0.000000090 0.000001111 0.000000398 43 1 0.000000265 0.000001472 0.000000761 44 1 0.000000634 0.000000406 0.000000587 45 1 0.000000559 0.000000125 0.000000349 46 1 -0.000000780 0.000000555 -0.000000254 47 1 -0.000000796 0.000001062 -0.000000047 48 1 -0.000000689 0.000001025 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 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 0.000000207 RMS 0.000000059 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 135 DE= -1.46D-11 DEPred=-1.98D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00287 0.00314 0.00419 0.00455 0.00581 Eigenvalues --- 0.00870 0.01048 0.01252 0.01550 0.01656 Eigenvalues --- 0.01853 0.01966 0.02105 0.02126 0.02137 Eigenvalues --- 0.02178 0.02189 0.02221 0.02231 0.02234 Eigenvalues --- 0.02238 0.02243 0.02265 0.02274 0.02285 Eigenvalues --- 0.02297 0.02298 0.02312 0.02353 0.02481 Eigenvalues --- 0.02519 0.02865 0.03180 0.03339 0.04426 Eigenvalues --- 0.04769 0.04841 0.05213 0.05436 0.05544 Eigenvalues --- 0.05612 0.05998 0.06653 0.07095 0.07493 Eigenvalues --- 0.07726 0.08360 0.08540 0.09595 0.12714 Eigenvalues --- 0.15332 0.15416 0.15857 0.15967 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16024 0.16109 0.16234 0.17305 0.17938 Eigenvalues --- 0.18889 0.19406 0.21287 0.22025 0.22077 Eigenvalues --- 0.22696 0.23021 0.23230 0.23433 0.23744 Eigenvalues --- 0.24119 0.24528 0.24788 0.24997 0.25044 Eigenvalues --- 0.25093 0.25332 0.25801 0.26612 0.26997 Eigenvalues --- 0.28310 0.29326 0.29480 0.30391 0.31093 Eigenvalues --- 0.33032 0.33288 0.33679 0.34522 0.34659 Eigenvalues --- 0.34699 0.34893 0.34981 0.35151 0.35489 Eigenvalues --- 0.35535 0.35572 0.35601 0.35621 0.35717 Eigenvalues --- 0.35919 0.36008 0.36117 0.36226 0.37405 Eigenvalues --- 0.38925 0.40579 0.41111 0.42741 0.42918 Eigenvalues --- 0.43410 0.45237 0.45840 0.46113 0.46695 Eigenvalues --- 0.47068 0.47338 0.47463 0.47886 0.48084 Eigenvalues --- 0.48613 0.48739 0.49847 0.51435 0.52564 Eigenvalues --- 0.52975 0.53291 0.54279 0.55914 0.59959 Eigenvalues --- 0.64934 0.66688 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-7.14991649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.86891316D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.823526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978206 7.926431 6.673979 2 9 0 -1.988320 10.819622 2.821634 3 9 0 2.368691 9.374723 -0.053922 4 8 0 1.084354 8.418107 4.470993 5 7 0 1.125700 11.198079 5.088920 6 7 0 2.144356 10.918933 5.933737 7 7 0 2.700505 12.625108 4.565935 8 7 0 -0.492539 7.381478 6.490038 9 7 0 3.769654 4.254617 11.989594 10 6 0 3.060443 11.797940 5.581526 11 6 0 1.478414 12.214598 4.284381 12 6 0 -0.101721 10.427979 5.116299 13 6 0 -0.055009 9.191332 4.180185 14 6 0 -1.351364 8.339596 4.374187 15 6 0 -1.369577 7.118397 3.444113 16 6 0 -1.478641 7.879724 5.803596 17 6 0 -2.193964 7.228433 8.034300 18 6 0 -0.874669 7.012496 7.765515 19 6 0 2.985523 4.722301 11.278229 20 6 0 0.120904 6.429461 8.682173 21 6 0 -0.114473 6.371077 10.060129 22 6 0 0.818276 5.809775 10.914035 23 6 0 2.013890 5.301534 10.396979 24 6 0 2.264312 5.361398 9.023452 25 6 0 1.322291 5.921877 8.177761 26 6 0 0.070371 9.649149 2.730455 27 6 0 1.179535 9.294248 1.966892 28 6 0 1.284296 9.733450 0.659017 29 6 0 0.321851 10.524097 0.058200 30 6 0 -0.789947 10.885376 0.808471 31 6 0 -0.892049 10.445702 2.114863 32 1 0 4.019560 11.849444 6.077670 33 1 0 0.822125 12.620298 3.528141 34 1 0 0.911352 7.972158 5.323310 35 1 0 -2.207662 8.975389 4.141062 36 1 0 -2.744241 7.002578 8.934895 37 1 0 -1.027517 6.781847 10.475321 38 1 0 0.628972 5.770639 11.980290 39 1 0 3.191483 4.967097 8.624166 40 1 0 1.510932 5.962874 7.112285 41 1 0 1.954254 8.676502 2.399709 42 1 0 0.442378 10.846418 -0.968788 43 1 0 -1.578156 11.502489 0.394374 44 1 0 -0.929900 11.080875 4.842127 45 1 0 -0.239439 10.104753 6.147354 46 1 0 -0.487777 6.499156 3.616976 47 1 0 -2.260852 6.514989 3.627508 48 1 0 -1.377761 7.428467 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918433 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647504 4.234264 4.799947 0.000000 5 N 5.482530 3.870521 5.596291 2.848120 0.000000 6 N 5.978601 5.174365 6.187646 3.085021 1.352515 7 N 7.666106 5.318594 5.658461 4.507751 2.188592 8 N 2.551342 5.245510 7.415057 2.763645 4.375874 9 N 9.341927 12.661163 13.161476 9.004157 10.140092 10 C 7.255847 5.836447 6.173230 4.069580 2.084640 11 C 6.630235 4.012958 5.261022 3.821446 1.343503 12 C 4.118043 2.996352 5.826102 2.421318 1.449264 13 C 4.045252 2.869614 4.882174 1.407336 2.499381 14 C 2.847167 2.994438 5.875240 2.438906 3.849365 15 C 3.697654 3.803865 5.594810 2.960660 5.057232 16 C 1.734487 4.218396 7.165717 2.938474 4.278414 17 C 1.718345 6.333310 9.531197 4.985966 5.954286 18 C 2.539999 6.338485 8.788806 4.082572 5.355814 19 C 8.187284 11.551209 12.265527 7.975706 9.148890 20 C 3.984752 7.620253 9.489282 4.755733 6.054817 21 C 4.699586 8.700383 10.838912 6.071735 7.039240 22 C 6.072198 9.922828 11.636525 6.956076 7.941051 23 C 6.758094 10.190821 11.222213 6.759761 7.983333 24 C 6.291535 9.291912 9.925542 5.608979 7.130485 25 C 4.977336 7.977227 8.987642 4.475255 6.117017 26 C 5.273799 2.369922 3.620821 2.360741 3.012517 27 C 6.427628 3.618378 2.346115 2.654657 3.657120 28 C 7.590389 4.070221 1.346432 4.037483 4.668440 29 C 7.836248 3.613972 2.350146 4.948671 5.138927 30 C 6.924450 2.343768 3.605938 4.797341 4.699971 31 C 5.611088 1.356890 4.059932 3.683566 3.671838 32 H 8.044523 6.910639 6.815133 4.792799 3.126712 33 H 6.809640 3.411772 5.075116 4.314643 2.133282 34 H 4.117652 4.772267 5.745054 0.977366 3.241520 35 H 2.847757 2.278200 6.220962 3.355115 4.117049 36 H 2.453566 7.246599 10.609805 6.048825 6.882601 37 H 4.423286 8.706646 11.363194 6.571857 7.290594 38 H 6.768760 10.780697 12.682204 7.975338 8.786059 39 H 7.115191 9.734053 9.767976 5.796405 7.455908 40 H 4.919352 7.364947 7.983169 3.631330 5.625814 41 H 6.569714 4.507202 2.584488 2.261351 3.778453 42 H 8.867841 4.502923 2.591051 5.991664 6.106260 43 H 7.360826 2.554629 4.506214 5.763783 5.426072 44 H 4.183510 2.295844 6.145157 3.359359 2.073676 45 H 3.538822 3.824923 6.766912 2.721652 2.044321 46 H 4.193401 4.642265 5.468436 2.623608 5.181680 47 H 3.433329 4.387889 6.569906 3.940016 5.961190 48 H 4.592848 3.471638 4.882134 3.367361 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447052 6.433767 0.000000 9 N 9.150307 11.239169 7.628150 0.000000 10 C 1.317543 1.358377 5.740576 9.923107 0.000000 11 C 2.200591 1.319582 5.666447 11.312886 2.087823 12 C 2.440103 3.603158 3.364679 10.016992 3.477428 13 C 3.301023 4.419556 2.966887 9.999303 4.296999 14 C 4.615759 5.900850 2.476368 10.045214 5.734270 15 C 5.743694 6.938870 3.180576 10.374882 6.789089 16 C 4.730733 6.443270 1.300711 8.885526 6.000417 17 C 6.070682 8.069045 2.302828 7.749366 7.382769 18 C 5.265945 7.383807 1.381671 6.857002 6.569277 19 C 8.226141 10.372583 6.488059 1.157424 9.084201 20 C 5.639470 7.872980 2.467409 5.383526 6.861157 21 C 6.543120 8.787672 3.729530 4.825835 7.719380 22 C 7.257090 9.502101 4.874448 3.505135 8.325928 23 C 7.175843 9.386546 5.086506 2.591364 8.153965 24 C 6.359790 8.533534 4.254308 3.505570 7.342326 25 C 5.539134 7.738092 2.876188 4.826946 6.655053 26 C 4.021788 4.375263 4.426472 11.336548 4.656870 27 C 4.393897 4.490323 5.187809 11.513520 4.782454 28 C 5.474280 5.062741 6.533737 12.828741 5.625648 29 C 6.164361 5.512887 7.204708 13.912293 6.295212 30 C 5.905896 5.415575 6.681762 13.775864 6.200026 31 C 4.901785 4.864567 5.356420 12.552742 5.428489 32 H 2.098323 2.151024 6.363317 9.627809 1.081073 33 H 3.229524 2.146008 6.160065 12.258414 3.146859 34 H 3.252138 5.042284 1.918611 8.150420 4.395666 35 H 5.092260 6.131156 3.316608 10.936794 6.147736 36 H 6.945730 8.963588 3.345303 7.701513 8.242265 37 H 6.913917 9.108386 4.065494 5.629633 8.113065 38 H 8.084685 10.307651 5.830563 3.487448 9.120559 39 H 6.615076 8.680751 4.894462 3.488268 7.478987 40 H 5.133491 7.230792 2.532494 5.639868 6.228339 41 H 4.189747 4.565185 4.939096 10.715159 4.592493 42 H 7.109629 6.236668 8.277316 14.914498 7.118024 43 H 6.699415 6.080224 7.437634 14.682637 6.964943 44 H 3.266326 3.954842 4.073381 10.943943 4.121132 45 H 2.528043 4.182864 2.756395 9.188509 3.751835 46 H 5.641802 6.970865 3.005494 9.657350 6.672813 47 H 6.642233 7.926491 3.474451 10.554656 7.748802 48 H 6.090222 6.952533 4.187055 11.338864 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918801 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239482 4.809294 4.825174 3.916770 4.664927 18 C 6.687090 4.391050 4.274782 3.672812 4.350939 19 C 10.359527 8.947358 8.921843 8.919597 9.278014 20 C 7.392647 5.362198 5.284579 4.937099 5.489394 21 C 8.369187 6.395316 6.521588 6.142875 6.775356 22 C 9.241745 7.469133 7.585663 7.340093 7.892968 23 C 9.243432 7.657795 7.619671 7.538487 7.942996 24 C 8.369156 6.821598 6.595822 6.599882 6.886306 25 C 7.401427 5.630747 5.344802 5.240323 5.575414 26 C 3.313427 2.515640 1.525462 2.537343 2.997909 27 C 3.740124 3.584094 2.536406 3.621033 3.662578 28 C 4.397390 4.719192 3.806082 4.763614 4.651698 29 C 4.696385 5.076713 4.348454 5.118538 5.091574 30 C 4.358238 4.386371 3.844265 4.417070 4.633865 31 C 3.668091 3.103796 2.557272 3.122690 3.614678 32 H 3.131557 4.464275 5.221888 6.638352 7.639452 33 H 1.080373 2.860419 3.598935 4.874859 5.922966 34 H 4.404456 2.664625 1.930537 2.481075 3.076187 35 H 4.909193 2.737900 2.163811 1.091708 2.153264 36 H 8.162306 5.770438 5.884715 4.952553 5.661431 37 H 8.609426 6.547556 6.810295 6.305180 7.047564 38 H 10.073390 8.327011 8.544624 8.268863 8.870004 39 H 8.619432 7.278156 6.937783 7.076266 7.229406 40 H 6.861644 5.149929 4.633823 4.619387 4.805002 41 H 4.036897 3.830739 2.733547 3.865123 3.816584 42 H 5.526397 6.123677 5.431264 6.168391 6.054338 43 H 4.998186 5.062707 4.689754 5.088637 5.344593 44 H 2.719629 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183664 46 H 6.080922 4.222873 2.784296 2.169417 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884182 4.244414 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500913 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161136 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287681 6.766971 27 C 4.877199 7.243033 6.561264 10.529258 7.377175 28 C 6.126729 8.530428 7.909933 11.864799 8.754477 29 C 6.576021 8.989377 8.553696 12.909106 9.548787 30 C 5.870222 8.219312 7.962841 12.722165 9.092855 31 C 4.531565 6.861890 6.611889 11.478683 7.764395 32 H 6.787047 7.986866 7.085081 8.883198 7.166532 33 H 5.739709 7.646860 7.230622 11.274861 8.085927 34 H 2.439525 4.188745 3.174144 7.093998 3.779773 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784776 4.022189 2.686914 4.590047 2.148123 41 H 4.899598 7.145154 6.289960 9.773808 6.919517 42 H 7.639160 10.054636 9.629207 13.927017 10.618564 43 H 6.511068 8.775832 8.659599 13.610893 9.864585 44 H 3.387168 5.160342 5.010086 9.858266 6.122565 45 H 2.569930 3.956507 3.547396 8.105371 4.479166 46 H 2.769311 4.791207 4.198045 8.597431 5.102114 47 H 2.685091 4.464671 4.392279 9.448370 5.588355 48 H 3.436944 5.698704 5.407166 10.257770 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031441 9.070344 9.025221 7.924644 6.718110 27 C 8.701716 9.608508 9.365056 8.151017 7.068816 28 C 10.081816 10.989896 10.723903 9.488890 8.429772 29 C 10.838660 11.845693 11.705918 10.526270 9.386617 30 C 10.316411 11.422370 11.444661 10.359958 9.132596 31 C 8.962949 10.091703 10.173514 9.140096 7.882071 32 H 7.934905 8.373545 8.096559 7.338479 6.842638 33 H 9.088280 10.046624 10.107697 9.217915 8.169331 34 H 5.104237 5.995062 5.838659 4.726269 3.538420 35 H 6.797002 8.065395 8.393761 7.543025 6.170855 36 H 2.929270 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262968 9.055513 8.680454 7.413502 6.432202 42 H 11.915358 12.911644 12.743470 11.543385 10.425196 43 H 11.040859 12.198899 12.304744 11.266700 10.006845 44 H 7.076345 8.228529 8.539500 7.771672 6.543247 45 H 5.409784 6.502834 6.797626 6.086060 4.904896 46 H 6.455228 7.445005 7.325372 6.172395 4.940684 47 H 6.782792 7.941778 8.097631 7.136111 5.821984 48 H 7.837330 8.942446 8.944966 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625055 5.611886 6.428134 7.187741 7.198975 33 H 3.166886 3.691592 4.096263 4.084706 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762824 4.037548 4.989295 5.046454 4.094402 36 H 7.308997 8.318704 9.600881 10.029842 9.215972 37 H 8.331250 9.142024 10.507914 11.150858 10.504445 38 H 10.045612 10.629538 12.012683 12.838455 12.368646 39 H 8.148545 8.190938 9.476238 10.606168 10.581252 40 H 5.904597 6.138643 7.477518 8.484031 8.322447 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488504 5.708018 6.129330 5.423661 46 H 3.319624 3.649007 4.727624 5.433281 5.217081 47 H 4.007775 4.724213 5.633693 5.956783 5.404702 48 H 2.671910 3.194787 3.927238 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026268 4.983553 0.000000 35 H 2.828098 7.126636 4.779188 3.483165 0.000000 36 H 7.861205 8.798003 8.573839 5.229435 5.211596 37 H 9.129044 8.396003 9.261316 5.631986 6.806410 38 H 11.022540 9.126274 10.880899 7.017251 8.931429 39 H 9.437234 7.384921 9.494988 5.012488 8.081795 40 H 7.130518 6.481925 7.592222 2.756293 5.633060 41 H 3.363428 5.278300 4.255420 3.182952 4.521414 42 H 3.383810 7.965856 4.849044 6.933383 6.052605 43 H 2.132515 7.984651 4.102602 6.554029 4.562913 44 H 2.800508 5.158916 2.676933 3.644978 2.560711 45 H 4.099162 4.603029 3.783538 2.559556 3.028956 46 H 4.242053 7.415975 6.260361 2.653088 3.060131 47 H 4.428569 8.596701 6.840279 3.880974 2.513988 48 H 3.069158 7.887764 5.750830 3.754154 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292372 4.950989 2.470143 0.000000 41 H 8.221102 8.814543 10.098908 7.350801 5.456068 42 H 11.091103 12.233109 13.909600 11.582260 9.502344 43 H 9.723654 11.145095 13.113313 11.540809 9.239054 44 H 6.055996 7.086892 9.032279 8.286609 6.107799 45 H 4.864967 5.513082 7.318595 6.655925 4.598919 46 H 5.798734 6.885356 8.468937 6.399696 4.061972 47 H 5.351613 6.963108 8.869843 7.555826 5.164770 48 H 6.691859 8.110829 9.929633 8.105723 5.719960 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524124 0.000000 44 H 4.479370 5.975353 4.514477 0.000000 45 H 4.571326 7.187100 6.069810 1.770075 0.000000 46 H 3.490858 6.386948 6.050408 4.763257 4.411894 47 H 4.893540 6.869837 5.982841 4.908569 4.829299 48 H 3.558077 5.131264 4.544439 4.417569 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454726119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000024 -0.000000 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000014 0.000000721 0.000000259 2 9 0.000000395 0.000001083 0.000000745 3 9 -0.000000415 0.000000389 -0.000000082 4 8 -0.000000119 -0.000000083 0.000000047 5 7 0.000000659 0.000000109 0.000000332 6 7 0.000000874 -0.000000699 0.000000179 7 7 0.000000961 -0.000000627 0.000000465 8 7 -0.000000167 0.000000180 -0.000000017 9 7 -0.000000381 -0.000002256 -0.000001077 10 6 0.000000999 -0.000000724 0.000000455 11 6 0.000001077 -0.000000187 0.000000312 12 6 0.000000388 0.000000043 0.000000402 13 6 0.000000101 0.000000425 0.000000037 14 6 -0.000000192 0.000000683 0.000000234 15 6 -0.000000545 0.000000896 -0.000000028 16 6 -0.000000286 0.000000379 0.000000103 17 6 -0.000000152 0.000000337 0.000000070 18 6 -0.000000172 -0.000000095 -0.000000280 19 6 -0.000000743 -0.000001555 -0.000001263 20 6 -0.000000168 -0.000000466 -0.000000308 21 6 -0.000000064 -0.000000673 -0.000000279 22 6 0.000000171 -0.000001206 -0.000000606 23 6 -0.000000318 -0.000001406 -0.000000704 24 6 -0.000000518 -0.000001234 -0.000000502 25 6 -0.000000371 -0.000000806 -0.000000591 26 6 -0.000000133 0.000000571 0.000000220 27 6 -0.000000132 0.000000398 -0.000000041 28 6 -0.000000214 0.000000581 0.000000130 29 6 -0.000000053 0.000000923 0.000000334 30 6 0.000000162 0.000001144 0.000000517 31 6 0.000000114 0.000000961 0.000000557 32 1 0.000001028 -0.000001161 0.000000154 33 1 0.000000980 0.000000158 0.000000672 34 1 -0.000000123 -0.000000163 -0.000000158 35 1 -0.000000052 0.000000969 0.000000337 36 1 -0.000000032 0.000000262 0.000000101 37 1 0.000000072 -0.000000472 -0.000000162 38 1 -0.000000021 -0.000001214 -0.000000563 39 1 -0.000000730 -0.000001410 -0.000000970 40 1 -0.000000602 -0.000000663 -0.000000606 41 1 -0.000000317 0.000000088 -0.000000182 42 1 -0.000000096 0.000001101 0.000000403 43 1 0.000000264 0.000001440 0.000000749 44 1 0.000000640 0.000000520 0.000000555 45 1 0.000000566 0.000000024 0.000000370 46 1 -0.000000841 0.000000565 -0.000000277 47 1 -0.000000826 0.000001080 -0.000000044 48 1 -0.000000682 0.000001069 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 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 0.000000338 RMS 0.000000073 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 90 136 DE= 5.37D-11 DEPred=-1.82D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05987 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-9.50438914D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74157045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84696 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 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D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000024 0.000004 NO Predicted change in Energy=-2.159181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978199 7.926447 6.673985 2 9 0 -1.988330 10.819609 2.821624 3 9 0 2.368697 9.374729 -0.053918 4 8 0 1.084359 8.418125 4.471001 5 7 0 1.125689 11.198090 5.088923 6 7 0 2.144328 10.918958 5.933765 7 7 0 2.700506 12.625109 4.565944 8 7 0 -0.492536 7.381480 6.490038 9 7 0 3.769647 4.254581 11.989580 10 6 0 3.060422 11.797960 5.581559 11 6 0 1.478421 12.214593 4.284371 12 6 0 -0.101733 10.427991 5.116293 13 6 0 -0.055010 9.191340 4.180186 14 6 0 -1.351360 8.339596 4.374187 15 6 0 -1.369561 7.118393 3.444117 16 6 0 -1.478637 7.879729 5.803597 17 6 0 -2.193957 7.228450 8.034306 18 6 0 -0.874664 7.012503 7.765517 19 6 0 2.985519 4.722275 11.278218 20 6 0 0.120908 6.429462 8.682173 21 6 0 -0.114454 6.371103 10.060132 22 6 0 0.818293 5.809793 10.914035 23 6 0 2.013889 5.301518 10.396971 24 6 0 2.264296 5.361357 9.023441 25 6 0 1.322279 5.921846 8.177754 26 6 0 0.070369 9.649151 2.730453 27 6 0 1.179538 9.294255 1.966894 28 6 0 1.284298 9.733451 0.659017 29 6 0 0.321848 10.524088 0.058195 30 6 0 -0.789954 10.885362 0.808462 31 6 0 -0.892055 10.445694 2.114856 32 1 0 4.019529 11.849472 6.077722 33 1 0 0.822148 12.620279 3.528110 34 1 0 0.911355 7.972173 5.323316 35 1 0 -2.207662 8.975382 4.141056 36 1 0 -2.744232 7.002599 8.934903 37 1 0 -1.027484 6.781899 10.475328 38 1 0 0.629001 5.770675 11.980293 39 1 0 3.191454 4.967030 8.624150 40 1 0 1.510907 5.962824 7.112274 41 1 0 1.954260 8.676516 2.399716 42 1 0 0.442375 10.846405 -0.968794 43 1 0 -1.578167 11.502468 0.394361 44 1 0 -0.929910 11.080885 4.842111 45 1 0 -0.239459 10.104769 6.147348 46 1 0 -0.487758 6.499158 3.616986 47 1 0 -2.260832 6.514979 3.627512 48 1 0 -1.377744 7.428459 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482515 3.870531 5.596296 2.848112 0.000000 6 N 5.978573 5.174375 6.187676 3.085025 1.352515 7 N 7.666090 5.318615 5.658462 4.507733 2.188592 8 N 2.551342 5.245512 7.415056 2.763646 4.375875 9 N 9.341926 12.661173 13.161475 9.004161 10.140114 10 C 7.255821 5.836463 6.173259 4.069576 2.084640 11 C 6.630227 4.012976 5.261005 3.821424 1.343503 12 C 4.118032 2.996351 5.826102 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438907 3.849365 15 C 3.697663 3.803863 5.594808 2.960661 5.057231 16 C 1.734486 4.218394 7.165716 2.938474 4.278410 17 C 1.718345 6.333306 9.531196 4.985963 5.954273 18 C 2.539999 6.338485 8.788804 4.082570 5.355810 19 C 8.187283 11.551218 12.265525 7.975708 9.148908 20 C 3.984752 7.620256 9.489280 4.755732 6.054819 21 C 4.699587 8.700380 10.838903 6.071725 7.039224 22 C 6.072199 9.922828 11.636517 6.956068 7.941043 23 C 6.758093 10.190828 11.222211 6.759763 7.983348 24 C 6.291533 9.291925 9.925548 5.608992 7.130519 25 C 4.977334 7.977239 8.987648 4.475269 6.117048 26 C 5.273795 2.369921 3.620821 2.360742 3.012522 27 C 6.427626 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668446 29 C 7.836245 3.613973 2.350146 4.948672 5.138936 30 C 6.924446 2.343768 3.605938 4.797342 4.699982 31 C 5.611084 1.356890 4.059933 3.683567 3.671847 32 H 8.044492 6.910656 6.815175 4.792799 3.126712 33 H 6.809642 3.411792 5.075069 4.314614 2.133282 34 H 4.117648 4.772267 5.745055 0.977367 3.241515 35 H 2.847757 2.278197 6.220961 3.355115 4.117051 36 H 2.453566 7.246595 10.609804 6.048821 6.882587 37 H 4.423289 8.706636 11.363179 6.571839 7.290560 38 H 6.768762 10.780694 12.682191 7.975325 8.786041 39 H 7.115189 9.734072 9.767989 5.796426 7.455959 40 H 4.919348 7.364965 7.983183 3.631360 5.625865 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867838 4.502923 2.591051 5.991666 6.106270 43 H 7.360821 2.554630 4.506214 5.763784 5.426084 44 H 4.183507 2.295842 6.145151 3.359359 2.073678 45 H 3.538803 3.824917 6.766915 2.721654 2.044320 46 H 4.193410 4.642263 5.468435 2.623609 5.181676 47 H 3.433344 4.387886 6.569904 3.940017 5.961189 48 H 4.592857 3.471635 4.882131 3.367362 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447048 6.433761 0.000000 9 N 9.150327 11.239180 7.628149 0.000000 10 C 1.317543 1.358377 5.740569 9.923120 0.000000 11 C 2.200591 1.319582 5.666446 11.312902 2.087823 12 C 2.440102 3.603158 3.364688 10.017018 3.477428 13 C 3.301029 4.419552 2.966890 9.999311 4.297002 14 C 4.615759 5.900848 2.476367 10.045212 5.734270 15 C 5.743697 6.938865 3.180569 10.374864 6.789090 16 C 4.730722 6.443264 1.300711 8.885526 6.000407 17 C 6.070654 8.069028 2.302828 7.749365 7.382742 18 C 5.265930 7.383796 1.381671 6.857001 6.569259 19 C 8.226157 10.372590 6.488058 1.157424 9.084209 20 C 5.639463 7.872972 2.467409 5.383525 6.861145 21 C 6.543087 8.787644 3.729528 4.825834 7.719341 22 C 7.257067 9.502079 4.874446 3.505135 8.325898 23 C 7.175853 9.386549 5.086506 2.591363 8.153967 24 C 6.359828 8.533559 4.254310 3.505569 7.342358 25 C 5.539168 7.738114 2.876190 4.826945 6.655079 26 C 4.021806 4.375268 4.426473 11.336554 4.656887 27 C 4.393921 4.490322 5.187809 11.513523 4.782474 28 C 5.474308 5.062747 6.533736 12.828743 5.625676 29 C 6.164388 5.512904 7.204708 13.912296 6.295243 30 C 5.905918 5.415597 6.681762 13.775871 6.200054 31 C 4.901802 4.864584 5.356420 12.552750 5.428510 32 H 2.098323 2.151024 6.363307 9.627818 1.081073 33 H 3.229524 2.146008 6.160066 12.258430 3.146860 34 H 3.252140 5.042270 1.918610 8.150423 4.395660 35 H 5.092260 6.131162 3.316609 10.936796 6.147739 36 H 6.945698 8.963570 3.345303 7.701511 8.242233 37 H 6.913859 9.108338 4.065490 5.629633 8.113003 38 H 8.084648 10.307616 5.830561 3.487447 9.120513 39 H 6.615141 8.680797 4.894465 3.488268 7.479046 40 H 5.133554 7.230835 2.532498 5.639868 6.228394 41 H 4.189770 4.565174 4.939095 10.715159 4.592508 42 H 7.109658 6.236688 8.277315 14.914501 7.118058 43 H 6.699436 6.080252 7.437635 14.682645 6.964972 44 H 3.266323 3.954847 4.073396 10.943974 4.121131 45 H 2.528035 4.182863 2.756408 9.188542 3.751830 46 H 5.641806 6.970855 3.005485 9.657326 6.672812 47 H 6.642233 7.926488 3.474442 10.554632 7.748801 48 H 6.090230 6.952531 4.187049 11.338846 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898159 3.918801 2.562606 1.535154 0.000000 16 C 5.462901 2.976893 2.526362 1.506948 2.481668 17 C 7.239475 4.809289 4.825171 3.916770 4.664930 18 C 6.687086 4.391055 4.274782 3.672811 4.350935 19 C 10.359540 8.947381 8.921850 8.919595 9.277997 20 C 7.392647 5.362210 5.284581 4.937097 5.489385 21 C 8.369172 6.395314 6.521582 6.142872 6.775351 22 C 9.241736 7.469137 7.585661 7.340090 7.892960 23 C 9.243442 7.657816 7.619677 7.538485 7.942981 24 C 8.369183 6.821633 6.595837 6.599882 6.886287 25 C 7.401451 5.630781 5.344817 5.240323 5.575396 26 C 3.313422 2.515639 1.525462 2.537343 2.997907 27 C 3.740108 3.584094 2.536407 3.621033 3.662577 28 C 4.397379 4.719192 3.806082 4.763614 4.651696 29 C 4.696385 5.076713 4.348454 5.118537 5.091571 30 C 4.358247 4.386370 3.844265 4.417069 4.633862 31 C 3.668100 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221894 6.638352 7.639455 33 H 1.080373 2.860421 3.598921 4.874857 5.922954 34 H 4.404441 2.664629 1.930538 2.481074 3.076184 35 H 4.909199 2.737900 2.163812 1.091708 2.153264 36 H 8.162299 5.770433 5.884712 4.952553 5.661436 37 H 8.609394 6.547538 6.810281 6.305176 7.047565 38 H 10.073371 8.327007 8.544617 8.268859 8.869999 39 H 8.619474 7.278202 6.937805 7.076267 7.229381 40 H 6.861684 5.149977 4.633849 4.619388 4.804978 41 H 4.036872 3.830739 2.733548 3.865123 3.816583 42 H 5.526398 6.123676 5.431264 6.168389 6.054335 43 H 4.998203 5.062707 4.689754 5.088636 5.344590 44 H 2.719637 1.089644 2.184943 2.812693 4.224810 45 H 3.297446 1.089273 2.176718 2.737930 4.183662 46 H 6.080909 4.222874 2.784296 2.169418 1.091289 47 H 6.848290 4.710609 3.511980 2.171149 1.091836 48 H 5.884175 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605364 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027101 2.500914 3.716477 1.399133 22 C 5.973031 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869688 6.254424 5.761672 10.287686 6.766972 27 C 4.877199 7.243031 6.561262 10.529260 7.377174 28 C 6.126729 8.530427 7.909932 11.864800 8.754476 29 C 6.576020 8.989375 8.553695 12.909109 9.548787 30 C 5.870221 8.219310 7.962840 12.722170 9.092856 31 C 4.531564 6.861887 6.611889 11.478689 7.764397 32 H 6.787034 7.986831 7.085058 8.883202 7.166513 33 H 5.739710 7.646863 7.230625 11.274875 8.085932 34 H 2.439524 4.188741 3.174142 7.094001 3.779772 35 H 2.120371 4.267242 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597048 2.932812 37 H 4.820149 2.742016 2.723896 4.581580 2.158338 38 H 6.858703 5.066064 4.644080 2.673056 3.401434 39 H 6.184584 5.870654 4.631903 2.673274 3.401518 40 H 3.784777 4.022185 2.686913 4.590047 2.148123 41 H 4.899598 7.145153 6.289958 9.773808 6.919516 42 H 7.639158 10.054634 9.629205 13.927019 10.618563 43 H 6.511066 8.775830 8.659598 13.610899 9.864586 44 H 3.387175 5.160347 5.010098 9.858295 6.122583 45 H 2.569928 3.956499 3.547402 8.105403 4.479183 46 H 2.769311 4.791210 4.198039 8.597409 5.102102 47 H 2.685091 4.464677 4.392275 9.448348 5.588344 48 H 3.436944 5.698707 5.407162 10.257753 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031435 9.070340 9.025225 7.924656 6.718122 27 C 8.701708 9.608502 9.365057 8.151026 7.068825 28 C 10.081808 10.989889 10.723903 9.488898 8.429780 29 C 10.838653 11.845687 11.705919 10.526278 9.386625 30 C 10.316406 11.422367 11.444665 10.359968 9.132605 31 C 8.962944 10.091701 10.173519 9.140108 7.882081 32 H 7.934856 8.373504 8.096556 7.338510 6.842663 33 H 9.088274 10.046622 10.107708 9.217938 8.169352 34 H 5.104227 5.995055 5.838660 4.726281 3.538433 35 H 6.797002 8.065395 8.393762 7.543027 6.170858 36 H 2.929276 4.246332 5.260327 5.271325 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055504 8.680453 7.413510 6.432211 42 H 11.915352 12.911639 12.743471 11.543392 10.425203 43 H 11.040855 12.198898 12.304749 11.266711 10.006854 44 H 7.076352 8.228541 8.539526 7.771709 6.543283 45 H 5.409784 6.502843 6.797654 6.086103 4.904938 46 H 6.455221 7.444993 7.325352 6.172370 4.940661 47 H 6.782789 7.941770 8.097611 7.136083 5.821958 48 H 7.837325 8.942437 8.944952 7.838057 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625076 5.611915 6.428172 7.187781 7.199009 33 H 3.166864 3.691552 4.096224 4.084682 3.606285 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989294 5.046452 4.094399 36 H 7.308995 8.318702 9.600880 10.029840 9.215969 37 H 8.331236 9.142009 10.507900 11.150845 10.504434 38 H 10.045604 10.629527 12.012672 12.838446 12.368640 39 H 8.148563 8.190954 9.476253 10.606183 10.581268 40 H 5.904617 6.138662 7.477534 8.484046 8.322463 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988570 4.921034 4.976221 4.040809 45 H 3.461033 4.488505 5.708020 6.129330 5.423658 46 H 3.319623 3.649006 4.727622 5.433279 5.217079 47 H 4.007773 4.724211 5.633691 5.956779 5.404699 48 H 2.671908 3.194785 3.927235 4.236244 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465180 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434503 5.026263 4.983534 0.000000 35 H 2.828096 7.126638 4.779197 3.483165 0.000000 36 H 7.861202 8.797961 8.573844 5.229431 5.211597 37 H 9.129032 8.395926 9.261299 5.631969 6.806408 38 H 11.022534 9.126215 10.880890 7.017240 8.931429 39 H 9.437251 7.384986 9.495022 5.012508 8.081798 40 H 7.130536 6.481984 7.592254 2.756323 5.633063 41 H 3.363428 5.278325 4.255374 3.182953 4.521414 42 H 3.383810 7.965900 4.849021 6.933384 6.052603 43 H 2.132516 7.984685 4.102609 6.554029 4.562911 44 H 2.800504 5.158915 2.676946 3.644984 2.560717 45 H 4.099159 4.603022 3.783544 2.559564 3.028951 46 H 4.242051 7.415977 6.260341 2.653083 3.060131 47 H 4.428566 8.596701 6.840272 3.880971 2.513988 48 H 3.069155 7.887774 5.750816 3.754151 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282712 4.951773 4.298338 0.000000 40 H 4.744398 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814527 10.098895 7.350818 5.456088 42 H 11.091101 12.233096 13.909591 11.582274 9.502357 43 H 9.723651 11.145085 13.113308 11.540826 9.239069 44 H 6.055999 7.086885 9.032285 8.286657 6.107846 45 H 4.864957 5.513063 7.318595 6.655980 4.598975 46 H 5.798738 6.885355 8.468928 6.399665 4.061940 47 H 5.351621 6.963115 8.869840 7.555790 5.164732 48 H 6.691863 8.110828 9.929627 8.105700 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479366 5.975347 4.514471 0.000000 45 H 4.571330 7.187100 6.069807 1.770076 0.000000 46 H 3.490858 6.386946 6.050406 4.763260 4.411894 47 H 4.893540 6.869833 5.982837 4.908574 4.829297 48 H 3.558075 5.131260 4.544435 4.417570 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453019492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000063 0.000000820 0.000000318 2 9 0.000000401 0.000001131 0.000000664 3 9 -0.000000333 0.000000362 -0.000000137 4 8 -0.000000114 -0.000000125 -0.000000069 5 7 0.000000865 -0.000000034 0.000000202 6 7 0.000000735 -0.000000591 0.000000293 7 7 0.000001083 -0.000000457 0.000000280 8 7 -0.000000344 0.000000091 -0.000000116 9 7 -0.000000543 -0.000002081 -0.000001238 10 6 0.000000892 -0.000001003 0.000000274 11 6 0.000000849 -0.000000096 0.000000750 12 6 0.000000510 -0.000000025 0.000000373 13 6 -0.000000038 0.000000490 0.000000121 14 6 -0.000000182 0.000000710 0.000000221 15 6 -0.000000619 0.000000884 -0.000000014 16 6 0.000000030 0.000000342 0.000000009 17 6 -0.000000084 0.000000274 0.000000053 18 6 -0.000000129 -0.000000092 -0.000000094 19 6 -0.000000200 -0.000001954 -0.000000778 20 6 -0.000000232 -0.000000516 -0.000000289 21 6 -0.000000120 -0.000000674 -0.000000417 22 6 -0.000000244 -0.000001094 -0.000000521 23 6 -0.000000390 -0.000001339 -0.000000776 24 6 -0.000000473 -0.000001158 -0.000000903 25 6 -0.000000465 -0.000000732 -0.000000603 26 6 -0.000000068 0.000000558 0.000000281 27 6 -0.000000125 0.000000357 -0.000000010 28 6 -0.000000303 0.000000580 0.000000203 29 6 -0.000000081 0.000000985 0.000000314 30 6 0.000000181 0.000001132 0.000000557 31 6 0.000000145 0.000000962 0.000000515 32 1 0.000001074 -0.000001156 0.000000140 33 1 0.000000964 0.000000216 0.000000694 34 1 -0.000000194 -0.000000140 -0.000000216 35 1 -0.000000036 0.000000992 0.000000372 36 1 -0.000000002 0.000000309 0.000000100 37 1 0.000000094 -0.000000520 -0.000000149 38 1 -0.000000031 -0.000001259 -0.000000489 39 1 -0.000000627 -0.000001375 -0.000000961 40 1 -0.000000540 -0.000000605 -0.000000568 41 1 -0.000000311 0.000000066 -0.000000183 42 1 -0.000000095 0.000001106 0.000000412 43 1 0.000000276 0.000001449 0.000000759 44 1 0.000000676 0.000000490 0.000000565 45 1 0.000000532 0.000000076 0.000000378 46 1 -0.000000817 0.000000549 -0.000000267 47 1 -0.000000817 0.000001060 -0.000000055 48 1 -0.000000686 0.000001034 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002081 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 0.000000209 RMS 0.000000045 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= -8.00D-11 DEPred=-2.16D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05986 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.71438617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74157048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84696 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 -0.00000 -0.00000 1.27260 D6 -0.83468 0.00000 0.00000 -0.00000 -0.00000 -0.83468 D7 -2.93359 0.00000 0.00000 -0.00000 -0.00000 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 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 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.228660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926441 6.673982 2 9 0 -1.988323 10.819616 2.821632 3 9 0 2.368693 9.374726 -0.053922 4 8 0 1.084357 8.418113 4.470995 5 7 0 1.125696 11.198085 5.088919 6 7 0 2.144348 10.918943 5.933742 7 7 0 2.700502 12.625112 4.565935 8 7 0 -0.492537 7.381478 6.490038 9 7 0 3.769648 4.254598 11.989590 10 6 0 3.060435 11.797950 5.581532 11 6 0 1.478413 12.214600 4.284377 12 6 0 -0.101724 10.427983 5.116297 13 6 0 -0.055008 9.191335 4.180185 14 6 0 -1.351362 8.339596 4.374187 15 6 0 -1.369569 7.118395 3.444114 16 6 0 -1.478638 7.879726 5.803596 17 6 0 -2.193960 7.228444 8.034304 18 6 0 -0.874667 7.012500 7.765517 19 6 0 2.985519 4.722287 11.278226 20 6 0 0.120906 6.429461 8.682174 21 6 0 -0.114468 6.371082 10.060130 22 6 0 0.818280 5.809777 10.914036 23 6 0 2.013888 5.301525 10.396977 24 6 0 2.264307 5.361384 9.023450 25 6 0 1.322288 5.921868 8.177761 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179537 9.294250 1.966892 28 6 0 1.284296 9.733450 0.659016 29 6 0 0.321849 10.524093 0.058198 30 6 0 -0.789950 10.885370 0.808468 31 6 0 -0.892051 10.445699 2.114861 32 1 0 4.019551 11.849457 6.077681 33 1 0 0.822128 12.620295 3.528133 34 1 0 0.911355 7.972162 5.323312 35 1 0 -2.207661 8.975386 4.141060 36 1 0 -2.744236 7.002593 8.934900 37 1 0 -1.027508 6.781860 10.475324 38 1 0 0.628978 5.770644 11.980291 39 1 0 3.191474 4.967075 8.624162 40 1 0 1.510926 5.962860 7.112283 41 1 0 1.954257 8.676507 2.399710 42 1 0 0.442375 10.846412 -0.968791 43 1 0 -1.578161 11.502480 0.394370 44 1 0 -0.929903 11.080877 4.842121 45 1 0 -0.239444 10.104758 6.147352 46 1 0 -0.487770 6.499155 3.616981 47 1 0 -2.260844 6.514986 3.627508 48 1 0 -1.377752 7.428464 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647502 4.234263 4.799948 0.000000 5 N 5.482522 3.870523 5.596293 2.848119 0.000000 6 N 5.978590 5.174367 6.187654 3.085022 1.352516 7 N 7.666097 5.318599 5.658462 4.507747 2.188592 8 N 2.551342 5.245510 7.415058 2.763646 4.375876 9 N 9.341927 12.661168 13.161481 9.004161 10.140106 10 C 7.255836 5.836450 6.173238 4.069579 2.084640 11 C 6.630228 4.012962 5.261019 3.821442 1.343503 12 C 4.118035 2.996351 5.826102 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697659 3.803864 5.594809 2.960660 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278414 17 C 1.718345 6.333305 9.531197 4.985965 5.954280 18 C 2.539999 6.338483 8.788806 4.082572 5.355814 19 C 8.187284 11.551213 12.265531 7.975709 9.148902 20 C 3.984752 7.620254 9.489284 4.755733 6.054820 21 C 4.699586 8.700382 10.838912 6.071733 7.039240 22 C 6.072198 9.922828 11.636526 6.956075 7.941055 23 C 6.758094 10.190824 11.222216 6.759764 7.983344 24 C 6.291534 9.291916 9.925547 5.608985 7.130500 25 C 4.977336 7.977230 8.987646 4.475260 6.117029 26 C 5.273796 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613972 2.350146 4.948672 5.138930 30 C 6.924446 2.343768 3.605938 4.797342 4.699973 31 C 5.611084 1.356890 4.059933 3.683567 3.671840 32 H 8.044511 6.910642 6.815143 4.792799 3.126712 33 H 6.809635 3.411777 5.075106 4.314637 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241521 35 H 2.847756 2.278198 6.220961 3.355115 4.117049 36 H 2.453566 7.246594 10.609806 6.048824 6.882593 37 H 4.423287 8.706644 11.363193 6.571853 7.290588 38 H 6.768761 10.780697 12.682204 7.975336 8.786060 39 H 7.115191 9.734059 9.767983 5.796412 7.455928 40 H 4.919351 7.364951 7.983175 3.631339 5.625831 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360821 2.554630 4.506213 5.763783 5.426075 44 H 4.183504 2.295841 6.145155 3.359359 2.073677 45 H 3.538813 3.824920 6.766913 2.721653 2.044321 46 H 4.193406 4.642265 5.468438 2.623609 5.181681 47 H 3.433338 4.387886 6.569905 3.940017 5.961190 48 H 4.592853 3.471636 4.882132 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447053 6.433768 0.000000 9 N 9.150322 11.239183 7.628150 0.000000 10 C 1.317543 1.358377 5.740576 9.923122 0.000000 11 C 2.200591 1.319582 5.666449 11.312900 2.087823 12 C 2.440103 3.603158 3.364682 10.017004 3.477428 13 C 3.301024 4.419555 2.966889 9.999308 4.296999 14 C 4.615759 5.900849 2.476367 10.045214 5.734270 15 C 5.743695 6.938869 3.180574 10.374876 6.789089 16 C 4.730730 6.443269 1.300710 8.885526 6.000415 17 C 6.070672 8.069038 2.302828 7.749366 7.382760 18 C 5.265942 7.383805 1.381671 6.857002 6.569273 19 C 8.226155 10.372595 6.488059 1.157424 9.084213 20 C 5.639472 7.872981 2.467409 5.383526 6.861157 21 C 6.543116 8.787669 3.729530 4.825835 7.719374 22 C 7.257091 9.502102 4.874448 3.505135 8.325928 23 C 7.175853 9.386555 5.086506 2.591364 8.153975 24 C 6.359807 8.533548 4.254309 3.505570 7.342342 25 C 5.539148 7.738103 2.876188 4.826946 6.655065 26 C 4.021792 4.375264 4.426473 11.336553 4.656874 27 C 4.393903 4.490323 5.187811 11.513525 4.782459 28 C 5.474287 5.062743 6.533738 12.828746 5.625655 29 C 6.164368 5.512891 7.204709 13.912297 6.295220 30 C 5.905901 5.415581 6.681762 13.775869 6.200033 31 C 4.901789 4.864571 5.356420 12.552747 5.428494 32 H 2.098323 2.151024 6.363317 9.627825 1.081073 33 H 3.229524 2.146008 6.160067 12.258427 3.146860 34 H 3.252140 5.042283 1.918611 8.150423 4.395666 35 H 5.092260 6.131157 3.316608 10.936796 6.147737 36 H 6.945718 8.963579 3.345303 7.701512 8.242253 37 H 6.913906 9.108377 4.065494 5.629633 8.113053 38 H 8.084682 10.307649 5.830563 3.487448 9.120555 39 H 6.615101 8.680772 4.894463 3.488268 7.479012 40 H 5.133511 7.230808 2.532494 5.639868 6.228358 41 H 4.189754 4.565182 4.939098 10.715163 4.592496 42 H 7.109637 6.236674 8.277316 14.914503 7.118033 43 H 6.699420 6.080231 7.437634 14.682642 6.964950 44 H 3.266325 3.954844 4.073385 10.943957 4.121132 45 H 2.528041 4.182863 2.756400 9.188523 3.751833 46 H 5.641804 6.970864 3.005491 9.657341 6.672814 47 H 6.642234 7.926490 3.474449 10.554648 7.748802 48 H 6.090223 6.952531 4.187052 11.338857 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481668 17 C 7.239477 4.809289 4.825172 3.916770 4.664929 18 C 6.687089 4.391051 4.274782 3.672811 4.350938 19 C 10.359539 8.947369 8.921848 8.919597 9.278008 20 C 7.392650 5.362203 5.284581 4.937098 5.489391 21 C 8.369187 6.395318 6.521588 6.142874 6.775354 22 C 9.241748 7.469138 7.585665 7.340092 7.892965 23 C 9.243442 7.657805 7.619675 7.538487 7.942991 24 C 8.369170 6.821610 6.595828 6.599882 6.886300 25 C 7.401438 5.630758 5.344807 5.240323 5.575409 26 C 3.313426 2.515639 1.525462 2.537343 2.997908 27 C 3.740121 3.584094 2.536407 3.621033 3.662578 28 C 4.397388 4.719192 3.806082 4.763614 4.651697 29 C 4.696386 5.076713 4.348454 5.118538 5.091572 30 C 4.358241 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404454 2.664627 1.930538 2.481074 3.076185 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162300 5.770433 5.884713 4.952553 5.661435 37 H 8.609421 6.547554 6.810293 6.305180 7.047565 38 H 10.073391 8.327013 8.544625 8.268862 8.870002 39 H 8.619451 7.278172 6.937791 7.076266 7.229398 40 H 6.861658 5.149943 4.633831 4.619386 4.804995 41 H 4.036892 3.830740 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168390 6.054336 43 H 4.998191 5.062707 4.689753 5.088636 5.344591 44 H 2.719631 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161136 3.753894 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287685 6.766972 27 C 4.877199 7.243033 6.561264 10.529262 7.377176 28 C 6.126729 8.530427 7.909934 11.864803 8.754478 29 C 6.576020 8.989375 8.553696 12.909110 9.548788 30 C 5.870221 8.219310 7.962840 12.722169 9.092856 31 C 4.531564 6.861887 6.611889 11.478687 7.764396 32 H 6.787044 7.986855 7.085077 8.883212 7.166531 33 H 5.739709 7.646857 7.230623 11.274872 8.085931 34 H 2.439525 4.188744 3.174144 7.094001 3.779774 35 H 2.120371 4.267241 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158338 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289961 9.773812 6.919519 42 H 7.639159 10.054634 9.629206 13.927021 10.618565 43 H 6.511066 8.775829 8.659598 13.610897 9.864585 44 H 3.387169 5.160340 5.010089 9.858278 6.122571 45 H 2.569930 3.956502 3.547398 8.105384 4.479172 46 H 2.769311 4.791209 4.198043 8.597423 5.102110 47 H 2.685092 4.464677 4.392280 9.448364 5.588353 48 H 3.436944 5.698706 5.407165 10.257764 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070345 9.025224 7.924650 6.718115 27 C 8.701716 9.608509 9.365059 8.151022 7.068821 28 C 10.081816 10.989896 10.723906 9.488895 8.429776 29 C 10.838659 11.845693 11.705921 10.526274 9.386621 30 C 10.316410 11.422370 11.444664 10.359962 9.132599 31 C 8.962948 10.091704 10.173517 9.140101 7.882074 32 H 7.934898 8.373542 8.096568 7.338496 6.842651 33 H 9.088282 10.046629 10.107706 9.217927 8.169341 34 H 5.104236 5.995062 5.838661 4.726273 3.538425 35 H 6.797003 8.065396 8.393762 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055514 8.680457 7.413508 6.432207 42 H 11.915358 12.911645 12.743473 11.543389 10.425199 43 H 11.040859 12.198900 12.304747 11.266704 10.006848 44 H 7.076349 8.228535 8.539511 7.771685 6.543258 45 H 5.409787 6.502840 6.797637 6.086075 4.904910 46 H 6.455225 7.445000 7.325365 6.172387 4.940677 47 H 6.782792 7.941776 8.097625 7.136103 5.821977 48 H 7.837329 8.942443 8.944961 7.838069 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611893 6.428143 7.187751 7.198983 33 H 3.166882 3.691584 4.096255 4.084702 3.606291 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762824 4.037548 4.989294 5.046452 4.094400 36 H 7.308996 8.318703 9.600881 10.029840 9.215969 37 H 8.331248 9.142022 10.507912 11.150856 10.504443 38 H 10.045612 10.629538 12.012683 12.838455 12.368646 39 H 8.148552 8.190945 9.476245 10.606175 10.581258 40 H 5.904604 6.138650 7.477524 8.484036 8.322452 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319625 3.649008 4.727625 5.433281 5.217081 47 H 4.007773 4.724212 5.633691 5.956780 5.404699 48 H 2.671908 3.194785 3.927235 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026268 4.983550 0.000000 35 H 2.828097 7.126637 4.779191 3.483165 0.000000 36 H 7.861202 8.797989 8.573836 5.229434 5.211596 37 H 9.129042 8.395988 9.261314 5.631983 6.806410 38 H 11.022540 9.126268 10.880902 7.017250 8.931430 39 H 9.437240 7.384948 9.495004 5.012495 8.081796 40 H 7.130523 6.481946 7.592234 2.756301 5.633060 41 H 3.363428 5.278306 4.255410 3.182954 4.521415 42 H 3.383810 7.965867 4.849040 6.933384 6.052603 43 H 2.132515 7.984659 4.102604 6.554029 4.562911 44 H 2.800506 5.158916 2.676936 3.644981 2.560712 45 H 4.099160 4.603028 3.783539 2.559560 3.028955 46 H 4.242053 7.415977 6.260358 2.653086 3.060131 47 H 4.428566 8.596702 6.840277 3.880973 2.513987 48 H 3.069156 7.887765 5.750827 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814542 10.098908 7.350809 5.456076 42 H 11.091101 12.233107 13.909600 11.582267 9.502349 43 H 9.723650 11.145093 13.113313 11.540815 9.239058 44 H 6.055992 7.086892 9.032284 8.286625 6.107813 45 H 4.864960 5.513079 7.318599 6.655943 4.598935 46 H 5.798737 6.885355 8.468933 6.399685 4.061962 47 H 5.351620 6.963111 8.869842 7.555816 5.164760 48 H 6.691862 8.110829 9.929630 8.105714 5.719953 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490861 6.386949 6.050408 4.763258 4.411895 47 H 4.893541 6.869834 5.982837 4.908569 4.829299 48 H 3.558075 5.131261 4.544436 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453423556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2850 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000000734 0.000000255 2 9 0.000000291 0.000001157 0.000000720 3 9 -0.000000471 0.000000407 -0.000000046 4 8 -0.000000202 -0.000000010 -0.000000084 5 7 0.000000554 -0.000000414 0.000000615 6 7 0.000000719 -0.000000609 0.000000069 7 7 0.000001221 -0.000000599 0.000000655 8 7 -0.000000111 -0.000000103 -0.000000140 9 7 -0.000000445 -0.000002183 -0.000001150 10 6 0.000001000 -0.000000572 0.000000174 11 6 0.000001055 -0.000000149 0.000000347 12 6 0.000000497 0.000000380 0.000000428 13 6 0.000000186 0.000000239 0.000000217 14 6 -0.000000187 0.000000662 0.000000155 15 6 -0.000000667 0.000000812 -0.000000081 16 6 -0.000000396 0.000000644 0.000000074 17 6 -0.000000043 0.000000309 0.000000073 18 6 -0.000000232 -0.000000037 -0.000000008 19 6 -0.000000450 -0.000001763 -0.000001001 20 6 -0.000000212 -0.000000498 -0.000000446 21 6 -0.000000050 -0.000000719 -0.000000221 22 6 -0.000000094 -0.000001097 -0.000000526 23 6 -0.000000406 -0.000001334 -0.000000826 24 6 -0.000000526 -0.000001222 -0.000000739 25 6 -0.000000389 -0.000000780 -0.000000561 26 6 0.000000052 0.000000550 0.000000162 27 6 -0.000000281 0.000000396 0.000000103 28 6 -0.000000105 0.000000548 0.000000012 29 6 -0.000000040 0.000000942 0.000000369 30 6 0.000000071 0.000001170 0.000000562 31 6 0.000000244 0.000000893 0.000000458 32 1 0.000000984 -0.000001193 0.000000156 33 1 0.000000922 0.000000197 0.000000581 34 1 -0.000000161 -0.000000099 -0.000000209 35 1 -0.000000014 0.000000962 0.000000378 36 1 -0.000000043 0.000000278 0.000000096 37 1 0.000000087 -0.000000455 -0.000000145 38 1 -0.000000013 -0.000001216 -0.000000547 39 1 -0.000000675 -0.000001411 -0.000000969 40 1 -0.000000559 -0.000000661 -0.000000602 41 1 -0.000000327 0.000000086 -0.000000154 42 1 -0.000000078 0.000001106 0.000000380 43 1 0.000000253 0.000001452 0.000000746 44 1 0.000000676 0.000000463 0.000000634 45 1 0.000000543 0.000000026 0.000000311 46 1 -0.000000797 0.000000577 -0.000000256 47 1 -0.000000780 0.000001097 -0.000000043 48 1 -0.000000678 0.000001038 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002183 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 0.000000209 RMS 0.000000055 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 138 DE= 5.32D-11 DEPred=-1.23D-11 R=-4.33D+00 Trust test=-4.33D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05986 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.74902605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.74157046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -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 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.936095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926480 6.673997 2 9 0 -1.988333 10.819599 2.821617 3 9 0 2.368707 9.374734 -0.053912 4 8 0 1.084362 8.418131 4.471005 5 7 0 1.125680 11.198099 5.088920 6 7 0 2.144319 10.918973 5.933763 7 7 0 2.700490 12.625125 4.565942 8 7 0 -0.492536 7.381473 6.490036 9 7 0 3.769642 4.254551 11.989569 10 6 0 3.060409 11.797978 5.581557 11 6 0 1.478407 12.214603 4.284368 12 6 0 -0.101738 10.427993 5.116291 13 6 0 -0.055009 9.191341 4.180186 14 6 0 -1.351357 8.339593 4.374187 15 6 0 -1.369549 7.118385 3.444123 16 6 0 -1.478635 7.879733 5.803599 17 6 0 -2.193949 7.228480 8.034317 18 6 0 -0.874661 7.012511 7.765521 19 6 0 2.985514 4.722251 11.278209 20 6 0 0.120908 6.429461 8.682173 21 6 0 -0.114449 6.371107 10.060134 22 6 0 0.818297 5.809789 10.914034 23 6 0 2.013886 5.301501 10.396966 24 6 0 2.264287 5.361335 9.023434 25 6 0 1.322272 5.921832 8.177750 26 6 0 0.070372 9.649149 2.730453 27 6 0 1.179544 9.294257 1.966897 28 6 0 1.284305 9.733452 0.659019 29 6 0 0.321853 10.524083 0.058194 30 6 0 -0.789952 10.885354 0.808458 31 6 0 -0.892055 10.445688 2.114852 32 1 0 4.019515 11.849497 6.077721 33 1 0 0.822133 12.620284 3.528106 34 1 0 0.911356 7.972174 5.323318 35 1 0 -2.207660 8.975374 4.141051 36 1 0 -2.744222 7.002644 8.934919 37 1 0 -1.027473 6.781913 10.475333 38 1 0 0.629009 5.770676 11.980293 39 1 0 3.191439 4.966998 8.624140 40 1 0 1.510896 5.962805 7.112269 41 1 0 1.954268 8.676523 2.399722 42 1 0 0.442381 10.846399 -0.968796 43 1 0 -1.578167 11.502455 0.394354 44 1 0 -0.929918 11.080883 4.842107 45 1 0 -0.239464 10.104773 6.147346 46 1 0 -0.487745 6.499155 3.616997 47 1 0 -2.260819 6.514969 3.627517 48 1 0 -1.377730 7.428447 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918413 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647495 4.234263 4.799949 0.000000 5 N 5.482490 3.870530 5.596294 2.848113 0.000000 6 N 5.978550 5.174374 6.187672 3.085026 1.352515 7 N 7.666065 5.318613 5.658460 4.507736 2.188592 8 N 2.551342 5.245514 7.415057 2.763648 4.375886 9 N 9.341927 12.661179 13.161471 9.004161 10.140135 10 C 7.255797 5.836462 6.173255 4.069577 2.084640 11 C 6.630201 4.012974 5.261004 3.821427 1.343504 12 C 4.118008 2.996352 5.826101 2.421317 1.449264 13 C 4.045238 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994436 5.875241 2.438907 3.849365 15 C 3.697678 3.803865 5.594812 2.960659 5.057231 16 C 1.734486 4.218391 7.165717 2.938474 4.278407 17 C 1.718345 6.333298 9.531196 4.985959 5.954256 18 C 2.539999 6.338484 8.788804 4.082570 5.355810 19 C 8.187284 11.551224 12.265522 7.975709 9.148928 20 C 3.984752 7.620258 9.489279 4.755732 6.054827 21 C 4.699587 8.700382 10.838900 6.071722 7.039228 22 C 6.072200 9.922831 11.636513 6.956066 7.941052 23 C 6.758094 10.190833 11.222209 6.759764 7.983365 24 C 6.291533 9.291930 9.925547 5.608996 7.130542 25 C 4.977334 7.977242 8.987648 4.475273 6.117067 26 C 5.273789 2.369921 3.620821 2.360742 3.012522 27 C 6.427624 3.618378 2.346115 2.654659 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668445 29 C 7.836241 3.613973 2.350146 4.948673 5.138934 30 C 6.924439 2.343768 3.605938 4.797342 4.699980 31 C 5.611075 1.356890 4.059933 3.683567 3.671846 32 H 8.044469 6.910654 6.815170 4.792800 3.126712 33 H 6.809616 3.411790 5.075071 4.314617 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241522 35 H 2.847755 2.278196 6.220960 3.355115 4.117052 36 H 2.453566 7.246584 10.609804 6.048817 6.882564 37 H 4.423290 8.706638 11.363176 6.571835 7.290556 38 H 6.768763 10.780698 12.682187 7.975322 8.786046 39 H 7.115189 9.734077 9.767989 5.796432 7.455988 40 H 4.919348 7.364967 7.983186 3.631368 5.625889 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867835 4.502923 2.591051 5.991666 6.106268 43 H 7.360814 2.554630 4.506214 5.763784 5.426083 44 H 4.183479 2.295842 6.145151 3.359359 2.073678 45 H 3.538776 3.824918 6.766914 2.721653 2.044320 46 H 4.193426 4.642266 5.468441 2.623608 5.181676 47 H 3.433368 4.387888 6.569908 3.940016 5.961189 48 H 4.592870 3.471639 4.882134 3.367359 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433773 0.000000 9 N 9.150353 11.239209 7.628149 0.000000 10 C 1.317543 1.358377 5.740581 9.923151 0.000000 11 C 2.200591 1.319582 5.666457 11.312926 2.087823 12 C 2.440102 3.603159 3.364697 10.017031 3.477428 13 C 3.301029 4.419553 2.966894 9.999315 4.297002 14 C 4.615759 5.900849 2.476365 10.045209 5.734270 15 C 5.743696 6.938867 3.180559 10.374848 6.789090 16 C 4.730721 6.443262 1.300711 8.885525 6.000406 17 C 6.070637 8.069011 2.302828 7.749366 7.382725 18 C 5.265931 7.383796 1.381671 6.857002 6.569260 19 C 8.226182 10.372618 6.488058 1.157424 9.084238 20 C 5.639474 7.872982 2.467409 5.383526 6.861156 21 C 6.543092 8.787648 3.729529 4.825835 7.719346 22 C 7.257078 9.502090 4.874447 3.505135 8.325911 23 C 7.175875 9.386572 5.086505 2.591364 8.153992 24 C 6.359858 8.533589 4.254308 3.505569 7.342391 25 C 5.539193 7.738138 2.876188 4.826946 6.655107 26 C 4.021804 4.375268 4.426476 11.336556 4.656885 27 C 4.393919 4.490322 5.187811 11.513521 4.782472 28 C 5.474304 5.062746 6.533737 12.828741 5.625672 29 C 6.164385 5.512901 7.204709 13.912296 6.295239 30 C 5.905915 5.415595 6.681764 13.775873 6.200051 31 C 4.901801 4.864582 5.356423 12.552753 5.428508 32 H 2.098323 2.151024 6.363320 9.627854 1.081073 33 H 3.229524 2.146008 6.160075 12.258452 3.146860 34 H 3.252148 5.042278 1.918612 8.150424 4.395668 35 H 5.092261 6.131162 3.316610 10.936797 6.147740 36 H 6.945675 8.963545 3.345303 7.701513 8.242209 37 H 6.913855 9.108333 4.065492 5.629633 8.112998 38 H 8.084655 10.307623 5.830561 3.487448 9.120521 39 H 6.615179 8.680836 4.894463 3.488267 7.479089 40 H 5.133585 7.230866 2.532495 5.639868 6.228428 41 H 4.189768 4.565174 4.939097 10.715156 4.592506 42 H 7.109654 6.236685 8.277316 14.914501 7.118054 43 H 6.699434 6.080249 7.437636 14.682649 6.964969 44 H 3.266323 3.954847 4.073403 10.943988 4.121131 45 H 2.528036 4.182863 2.756419 9.188557 3.751830 46 H 5.641805 6.970857 3.005472 9.657305 6.672812 47 H 6.642233 7.926489 3.474430 10.554612 7.748801 48 H 6.090229 6.952533 4.187040 11.338829 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898161 3.918800 2.562606 1.535154 0.000000 16 C 5.462898 2.976889 2.526360 1.506947 2.481668 17 C 7.239457 4.809273 4.825165 3.916770 4.664937 18 C 6.687086 4.391054 4.274782 3.672810 4.350932 19 C 10.359562 8.947394 8.921854 8.919593 9.277982 20 C 7.392656 5.362215 5.284583 4.937096 5.489376 21 C 8.369176 6.395316 6.521582 6.142872 6.775345 22 C 9.241745 7.469143 7.585662 7.340089 7.892951 23 C 9.243460 7.657827 7.619680 7.538483 7.942967 24 C 8.369207 6.821647 6.595842 6.599879 6.886269 25 C 7.401471 5.630793 5.344821 5.240320 5.575381 26 C 3.313422 2.515639 1.525462 2.537343 2.997910 27 C 3.740109 3.584093 2.536407 3.621034 3.662579 28 C 4.397379 4.719192 3.806082 4.763614 4.651700 29 C 4.696384 5.076713 4.348454 5.118538 5.091575 30 C 4.358246 4.386370 3.844265 4.417069 4.633866 31 C 3.668099 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221894 6.638352 7.639455 33 H 1.080373 2.860421 3.598922 4.874857 5.922957 34 H 4.404448 2.664633 1.930538 2.481072 3.076176 35 H 4.909199 2.737901 2.163812 1.091708 2.153264 36 H 8.162275 5.770413 5.884705 4.952554 5.661446 37 H 8.609390 6.547536 6.810280 6.305177 7.047564 38 H 10.073377 8.327011 8.544618 8.268859 8.869991 39 H 8.619505 7.278221 6.937811 7.076263 7.229361 40 H 6.861709 5.149992 4.633855 4.619383 4.804958 41 H 4.036873 3.830739 2.733548 3.865124 3.816585 42 H 5.526397 6.123676 5.431264 6.168390 6.054340 43 H 4.998201 5.062707 4.689753 5.088636 5.344594 44 H 2.719637 1.089644 2.184943 2.812691 4.224810 45 H 3.297446 1.089273 2.176718 2.737930 4.183661 46 H 6.080911 4.222873 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244414 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761671 10.287688 6.766973 27 C 4.877199 7.243029 6.561262 10.529259 7.377174 28 C 6.126729 8.530425 7.909932 11.864799 8.754476 29 C 6.576019 8.989372 8.553694 12.909109 9.548787 30 C 5.870220 8.219305 7.962840 12.722173 9.092857 31 C 4.531562 6.861882 6.611888 11.478693 7.764398 32 H 6.787033 7.986815 7.085059 8.883236 7.166526 33 H 5.739706 7.646845 7.230624 11.274895 8.085939 34 H 2.439523 4.188737 3.174141 7.094002 3.779773 35 H 2.120371 4.267241 4.332032 9.797813 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022186 2.686913 4.590047 2.148122 41 H 4.899599 7.145152 6.289958 9.773806 6.919515 42 H 7.639158 10.054632 9.629205 13.927019 10.618563 43 H 6.511065 8.775824 8.659597 13.610903 9.864587 44 H 3.387170 5.160329 5.010095 9.858308 6.122587 45 H 2.569924 3.956480 3.547400 8.105417 4.479189 46 H 2.769311 4.791217 4.198034 8.597388 5.102090 47 H 2.685093 4.464690 4.392272 9.448330 5.588335 48 H 3.436944 5.698713 5.407159 10.257738 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031434 9.070340 9.025226 7.924659 6.718124 27 C 8.701707 9.608500 9.365056 8.151027 7.068827 28 C 10.081807 10.989887 10.723902 9.488899 8.429781 29 C 10.838652 11.845687 11.705919 10.526279 9.386626 30 C 10.316406 11.422368 11.444667 10.359971 9.132607 31 C 8.962945 10.091702 10.173522 9.140111 7.882084 32 H 7.934862 8.373517 8.096584 7.338548 6.842694 33 H 9.088277 10.046630 10.107724 9.217959 8.169369 34 H 5.104226 5.995054 5.838662 4.726284 3.538438 35 H 6.797005 8.065398 8.393763 7.543027 6.170857 36 H 2.929275 4.246332 5.260328 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262956 9.055501 8.680452 7.413511 6.432212 42 H 11.915351 12.911638 12.743471 11.543393 10.425204 43 H 11.040856 12.198900 12.304752 11.266714 10.006856 44 H 7.076354 8.228547 8.539537 7.771723 6.543293 45 H 5.409787 6.502850 6.797667 6.086120 4.904952 46 H 6.455211 7.444979 7.325333 6.172347 4.940641 47 H 6.782784 7.941760 8.097595 7.136061 5.821939 48 H 7.837320 8.942428 8.944938 7.838039 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625075 5.611912 6.428168 7.187776 7.199005 33 H 3.166866 3.691555 4.096226 4.084683 3.606285 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308989 8.318699 9.600878 10.029836 9.215963 37 H 8.331235 9.142006 10.507898 11.150844 10.504433 38 H 10.045604 10.629525 12.012670 12.838445 12.368640 39 H 8.148567 8.190957 9.476254 10.606185 10.581271 40 H 5.904621 6.138666 7.477536 8.484047 8.322465 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921034 4.976222 4.040810 45 H 3.461033 4.488505 5.708019 6.129329 5.423659 46 H 3.319626 3.649010 4.727628 5.433285 5.217084 47 H 4.007775 4.724214 5.633694 5.956783 5.404702 48 H 2.671910 3.194787 3.927238 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465178 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026272 4.983540 0.000000 35 H 2.828095 7.126639 4.779196 3.483164 0.000000 36 H 7.861195 8.797938 8.573820 5.229427 5.211596 37 H 9.129032 8.395921 9.261295 5.631966 6.806412 38 H 11.022535 9.126223 10.880895 7.017238 8.931433 39 H 9.437255 7.385036 9.495049 5.012513 8.081797 40 H 7.130539 6.482021 7.592275 2.756330 5.633060 41 H 3.363428 5.278322 4.255378 3.182952 4.521414 42 H 3.383810 7.965895 4.849021 6.933383 6.052602 43 H 2.132516 7.984682 4.102607 6.554029 4.562909 44 H 2.800504 5.158915 2.676945 3.644987 2.560717 45 H 4.099159 4.603022 3.783544 2.559568 3.028953 46 H 4.242055 7.415977 6.260344 2.653073 3.060131 47 H 4.428569 8.596701 6.840274 3.880964 2.513988 48 H 3.069160 7.887773 5.750819 3.754143 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814523 10.098891 7.350820 5.456092 42 H 11.091098 12.233095 13.909590 11.582275 9.502359 43 H 9.723644 11.145086 13.113310 11.540829 9.239070 44 H 6.055976 7.086882 9.032289 8.286673 6.107858 45 H 4.864934 5.513060 7.318600 6.656000 4.598992 46 H 5.798749 6.885349 8.468916 6.399639 4.061916 47 H 5.351637 6.963116 8.869833 7.555764 5.164708 48 H 6.691872 8.110827 9.929619 8.105678 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479366 5.975347 4.514472 0.000000 45 H 4.571329 7.187099 6.069807 1.770076 0.000000 46 H 3.490862 6.386953 6.050411 4.763260 4.411892 47 H 4.893542 6.869838 5.982840 4.908573 4.829296 48 H 3.558076 5.131265 4.544441 4.417572 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453546259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000017 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2603 447. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000380 0.000000747 0.000000312 2 9 0.000000450 0.000001133 0.000000665 3 9 -0.000000352 0.000000336 -0.000000135 4 8 -0.000000075 -0.000000081 -0.000000173 5 7 0.000001059 0.000000159 0.000000183 6 7 0.000000793 -0.000000711 0.000000226 7 7 0.000000958 -0.000000448 0.000000225 8 7 -0.000000369 0.000000319 0.000000182 9 7 -0.000000465 -0.000002118 -0.000001135 10 6 0.000000976 -0.000001097 0.000000399 11 6 0.000000592 -0.000000080 0.000000680 12 6 0.000000507 0.000000074 0.000000367 13 6 -0.000000135 0.000000441 0.000000137 14 6 -0.000000146 0.000000761 0.000000084 15 6 -0.000000632 0.000000898 -0.000000011 16 6 0.000000358 0.000000124 0.000000312 17 6 -0.000000016 0.000000191 0.000000085 18 6 0.000000020 -0.000000039 -0.000000561 19 6 -0.000000411 -0.000001830 -0.000001003 20 6 -0.000000259 -0.000000501 -0.000000272 21 6 -0.000000135 -0.000000715 -0.000000499 22 6 -0.000000236 -0.000001128 -0.000000521 23 6 -0.000000268 -0.000001387 -0.000000732 24 6 -0.000000439 -0.000001105 -0.000000834 25 6 -0.000000537 -0.000000655 -0.000000570 26 6 -0.000000063 0.000000556 0.000000305 27 6 -0.000000071 0.000000319 -0.000000070 28 6 -0.000000360 0.000000632 0.000000150 29 6 -0.000000056 0.000000947 0.000000364 30 6 0.000000234 0.000001138 0.000000555 31 6 0.000000013 0.000001039 0.000000469 32 1 0.000001124 -0.000001191 0.000000131 33 1 0.000001022 0.000000214 0.000000788 34 1 -0.000000233 -0.000000215 -0.000000080 35 1 -0.000000050 0.000001019 0.000000361 36 1 -0.000000061 0.000000271 0.000000090 37 1 0.000000078 -0.000000590 -0.000000148 38 1 -0.000000056 -0.000001309 -0.000000489 39 1 -0.000000617 -0.000001323 -0.000000951 40 1 -0.000000524 -0.000000591 -0.000000534 41 1 -0.000000311 0.000000030 -0.000000180 42 1 -0.000000095 0.000001103 0.000000425 43 1 0.000000295 0.000001461 0.000000773 44 1 0.000000668 0.000000477 0.000000571 45 1 0.000000536 0.000000053 0.000000374 46 1 -0.000000812 0.000000550 -0.000000254 47 1 -0.000000834 0.000001066 -0.000000043 48 1 -0.000000685 0.000001056 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002118 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 0.000000747 RMS 0.000000159 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= -2.55D-11 DEPred=-1.94D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05986 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.44327748D-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: 0.23428 0.76572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 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0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 0.00000 -0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.032414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926448 6.673985 2 9 0 -1.988326 10.819613 2.821628 3 9 0 2.368694 9.374726 -0.053921 4 8 0 1.084358 8.418119 4.470998 5 7 0 1.125693 11.198087 5.088921 6 7 0 2.144339 10.918949 5.933753 7 7 0 2.700505 12.625109 4.565939 8 7 0 -0.492537 7.381478 6.490038 9 7 0 3.769648 4.254590 11.989585 10 6 0 3.060430 11.797953 5.581544 11 6 0 1.478418 12.214596 4.284373 12 6 0 -0.101728 10.427987 5.116295 13 6 0 -0.055009 9.191337 4.180185 14 6 0 -1.351361 8.339596 4.374187 15 6 0 -1.369565 7.118394 3.444117 16 6 0 -1.478637 7.879728 5.803597 17 6 0 -2.193958 7.228449 8.034306 18 6 0 -0.874666 7.012502 7.765517 19 6 0 2.985519 4.722281 11.278222 20 6 0 0.120906 6.429462 8.682174 21 6 0 -0.114464 6.371087 10.060131 22 6 0 0.818283 5.809779 10.914035 23 6 0 2.013889 5.301522 10.396974 24 6 0 2.264304 5.361376 9.023446 25 6 0 1.322286 5.921863 8.177758 26 6 0 0.070370 9.649150 2.730454 27 6 0 1.179537 9.294252 1.966893 28 6 0 1.284296 9.733450 0.659016 29 6 0 0.321848 10.524090 0.058196 30 6 0 -0.789952 10.885366 0.808465 31 6 0 -0.892053 10.445697 2.114859 32 1 0 4.019541 11.849463 6.077700 33 1 0 0.822139 12.620287 3.528121 34 1 0 0.911355 7.972167 5.323313 35 1 0 -2.207661 8.975384 4.141058 36 1 0 -2.744234 7.002600 8.934903 37 1 0 -1.027502 6.781869 10.475325 38 1 0 0.628984 5.770650 11.980291 39 1 0 3.191468 4.967063 8.624157 40 1 0 1.510921 5.962852 7.112280 41 1 0 1.954258 8.676511 2.399712 42 1 0 0.442374 10.846409 -0.968793 43 1 0 -1.578164 11.502475 0.394366 44 1 0 -0.929906 11.080881 4.842116 45 1 0 -0.239451 10.104764 6.147349 46 1 0 -0.487764 6.499157 3.616984 47 1 0 -2.260838 6.514983 3.627511 48 1 0 -1.377748 7.428461 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918425 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482516 3.870526 5.596295 2.848115 0.000000 6 N 5.978579 5.174370 6.187665 3.085023 1.352515 7 N 7.666092 5.318607 5.658462 4.507740 2.188592 8 N 2.551342 5.245511 7.415057 2.763647 4.375877 9 N 9.341927 12.661170 13.161478 9.004160 10.140109 10 C 7.255827 5.836456 6.173248 4.069577 2.084640 11 C 6.630226 4.012968 5.261012 3.821433 1.343503 12 C 4.118032 2.996351 5.826102 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697662 3.803864 5.594808 2.960660 5.057231 16 C 1.734487 4.218394 7.165717 2.938474 4.278411 17 C 1.718345 6.333305 9.531197 4.985964 5.954276 18 C 2.539999 6.338484 8.788805 4.082572 5.355812 19 C 8.187284 11.551215 12.265528 7.975709 9.148905 20 C 3.984752 7.620255 9.489282 4.755733 6.054820 21 C 4.699586 8.700383 10.838910 6.071731 7.039236 22 C 6.072199 9.922829 11.636523 6.956074 7.941053 23 C 6.758094 10.190826 11.222214 6.759763 7.983345 24 C 6.291534 9.291919 9.925546 5.608986 7.130506 25 C 4.977336 7.977233 8.987646 4.475263 6.117034 26 C 5.273795 2.369921 3.620821 2.360742 3.012520 27 C 6.427626 3.618378 2.346115 2.654658 3.657123 28 C 7.590387 4.070221 1.346432 4.037484 4.668444 29 C 7.836244 3.613972 2.350146 4.948672 5.138933 30 C 6.924445 2.343768 3.605938 4.797342 4.699977 31 C 5.611083 1.356890 4.059933 3.683567 3.671844 32 H 8.044500 6.910648 6.815159 4.792798 3.126712 33 H 6.809637 3.411784 5.075088 4.314625 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241518 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453566 7.246593 10.609805 6.048823 6.882588 37 H 4.423288 8.706643 11.363190 6.571850 7.290582 38 H 6.768761 10.780698 12.682201 7.975333 8.786056 39 H 7.115190 9.734062 9.767983 5.796416 7.455936 40 H 4.919351 7.364954 7.983176 3.631344 5.625839 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867838 4.502923 2.591051 5.991666 6.106267 43 H 7.360820 2.554630 4.506214 5.763784 5.426079 44 H 4.183503 2.295841 6.145153 3.359359 2.073677 45 H 3.538806 3.824918 6.766914 2.721653 2.044320 46 H 4.193409 4.642265 5.468437 2.623608 5.181678 47 H 3.433343 4.387887 6.569904 3.940017 5.961189 48 H 4.592856 3.471637 4.882131 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447052 6.433766 0.000000 9 N 9.150323 11.239180 7.628150 0.000000 10 C 1.317543 1.358377 5.740573 9.923119 0.000000 11 C 2.200591 1.319583 5.666449 11.312900 2.087823 12 C 2.440102 3.603158 3.364686 10.017010 3.477428 13 C 3.301026 4.419554 2.966890 9.999309 4.297000 14 C 4.615759 5.900849 2.476367 10.045212 5.734269 15 C 5.743695 6.938867 3.180570 10.374869 6.789089 16 C 4.730726 6.443266 1.300711 8.885526 6.000411 17 C 6.070662 8.069032 2.302828 7.749366 7.382750 18 C 5.265936 7.383801 1.381671 6.857002 6.569266 19 C 8.226155 10.372592 6.488059 1.157424 9.084210 20 C 5.639468 7.872977 2.467409 5.383526 6.861151 21 C 6.543107 8.787662 3.729530 4.825835 7.719363 22 C 7.257083 9.502095 4.874448 3.505135 8.325918 23 C 7.175853 9.386552 5.086506 2.591364 8.153971 24 C 6.359812 8.533549 4.254308 3.505570 7.342344 25 C 5.539152 7.738103 2.876188 4.826946 6.655067 26 C 4.021798 4.375266 4.426474 11.336553 4.656880 27 C 4.393912 4.490323 5.187810 11.513524 4.782466 28 C 5.474297 5.062745 6.533737 12.828744 5.625665 29 C 6.164378 5.512898 7.204708 13.912297 6.295231 30 C 5.905909 5.415589 6.681763 13.775869 6.200043 31 C 4.901795 4.864577 5.356420 12.552748 5.428501 32 H 2.098323 2.151024 6.363313 9.627820 1.081073 33 H 3.229524 2.146008 6.160068 12.258428 3.146860 34 H 3.252140 5.042276 1.918612 8.150423 4.395662 35 H 5.092260 6.131160 3.316609 10.936796 6.147738 36 H 6.945707 8.963573 3.345303 7.701513 8.242241 37 H 6.913891 9.108366 4.065493 5.629633 8.113037 38 H 8.084672 10.307640 5.830562 3.487448 9.120541 39 H 6.615112 8.680775 4.894462 3.488268 7.479019 40 H 5.133522 7.230812 2.532494 5.639868 6.228366 41 H 4.189762 4.565178 4.939097 10.715161 4.592502 42 H 7.109647 6.236681 8.277316 14.914502 7.118045 43 H 6.699428 6.080242 7.437635 14.682644 6.964961 44 H 3.266324 3.954845 4.073391 10.943965 4.121132 45 H 2.528038 4.182863 2.756405 9.188532 3.751832 46 H 5.641804 6.970859 3.005487 9.657333 6.672812 47 H 6.642233 7.926489 3.474444 10.554639 7.748801 48 H 6.090226 6.952531 4.187050 11.338850 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976892 2.526362 1.506948 2.481668 17 C 7.239475 4.809288 4.825171 3.916770 4.664930 18 C 6.687088 4.391053 4.274783 3.672811 4.350936 19 C 10.359539 8.947375 8.921849 8.919596 9.278002 20 C 7.392649 5.362207 5.284581 4.937098 5.489387 21 C 8.369184 6.395320 6.521588 6.142874 6.775351 22 C 9.241746 7.469140 7.585664 7.340092 7.892961 23 C 9.243441 7.657810 7.619676 7.538486 7.942985 24 C 8.369172 6.821618 6.595831 6.599881 6.886293 25 C 7.401440 5.630766 5.344810 5.240322 5.575402 26 C 3.313424 2.515639 1.525462 2.537343 2.997908 27 C 3.740114 3.584094 2.536407 3.621033 3.662577 28 C 4.397384 4.719193 3.806082 4.763614 4.651697 29 C 4.696386 5.076713 4.348454 5.118537 5.091572 30 C 4.358244 4.386370 3.844265 4.417069 4.633864 31 C 3.668096 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638351 7.639453 33 H 1.080373 2.860420 3.598926 4.874858 5.922959 34 H 4.404448 2.664628 1.930538 2.481074 3.076183 35 H 4.909197 2.737900 2.163812 1.091708 2.153264 36 H 8.162298 5.770431 5.884712 4.952553 5.661436 37 H 8.609415 6.547552 6.810291 6.305179 7.047564 38 H 10.073387 8.327015 8.544624 8.268862 8.869999 39 H 8.619455 7.278182 6.937795 7.076265 7.229389 40 H 6.861662 5.149954 4.633835 4.619385 4.804987 41 H 4.036882 3.830740 2.733548 3.865123 3.816583 42 H 5.526398 6.123676 5.431264 6.168389 6.054336 43 H 4.998196 5.062706 4.689753 5.088636 5.344591 44 H 2.719634 1.089644 2.184943 2.812690 4.224809 45 H 3.297445 1.089273 2.176718 2.737931 4.183662 46 H 6.080915 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287685 6.766972 27 C 4.877199 7.243032 6.561264 10.529261 7.377176 28 C 6.126729 8.530427 7.909933 11.864801 8.754478 29 C 6.576020 8.989375 8.553695 12.909110 9.548788 30 C 5.870221 8.219309 7.962840 12.722170 9.092856 31 C 4.531563 6.861887 6.611889 11.478688 7.764397 32 H 6.787039 7.986842 7.085067 8.883206 7.166523 33 H 5.739709 7.646859 7.230624 11.274873 8.085932 34 H 2.439525 4.188742 3.174143 7.094001 3.779774 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289960 9.773810 6.919518 42 H 7.639159 10.054634 9.629206 13.927020 10.618565 43 H 6.511066 8.775829 8.659598 13.610898 9.864586 44 H 3.387172 5.160342 5.010093 9.858286 6.122577 45 H 2.569928 3.956499 3.547400 8.105393 4.479178 46 H 2.769311 4.791210 4.198040 8.597415 5.102105 47 H 2.685092 4.464677 4.392277 9.448355 5.588348 48 H 3.436944 5.698707 5.407163 10.257758 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031440 9.070344 9.025224 7.924651 6.718116 27 C 8.701715 9.608507 9.365058 8.151023 7.068821 28 C 10.081814 10.989895 10.723905 9.488895 8.429776 29 C 10.838658 11.845692 11.705920 10.526275 9.386622 30 C 10.316410 11.422370 11.444665 10.359964 9.132600 31 C 8.962948 10.091704 10.173518 9.140103 7.882076 32 H 7.934883 8.373528 8.096561 7.338497 6.842651 33 H 9.088282 10.046629 10.107707 9.217929 8.169342 34 H 5.104234 5.995061 5.838661 4.726275 3.538427 35 H 6.797004 8.065396 8.393762 7.543026 6.170856 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055511 8.680456 7.413508 6.432207 42 H 11.915357 12.911644 12.743473 11.543389 10.425200 43 H 11.040859 12.198901 12.304748 11.266706 10.006849 44 H 7.076354 8.228541 8.539518 7.771694 6.543267 45 H 5.409789 6.502844 6.797645 6.086086 4.904920 46 H 6.455222 7.444995 7.325357 6.172378 4.940668 47 H 6.782788 7.941771 8.097617 7.136093 5.821968 48 H 7.837326 8.942439 8.944956 7.838062 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625068 5.611903 6.428157 7.187765 7.198995 33 H 3.166873 3.691568 4.096240 4.084692 3.606288 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308995 8.318702 9.600880 10.029839 9.215968 37 H 8.331246 9.142019 10.507910 11.150854 10.504442 38 H 10.045611 10.629536 12.012681 12.838453 12.368646 39 H 8.148554 8.190947 9.476246 10.606176 10.581260 40 H 5.904606 6.138652 7.477526 8.484037 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976223 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194785 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026265 4.983542 0.000000 35 H 2.828096 7.126637 4.779194 3.483165 0.000000 36 H 7.861201 8.797973 8.573838 5.229433 5.211596 37 H 9.129041 8.395967 9.261314 5.631980 6.806411 38 H 11.022539 9.126249 10.880901 7.017247 8.931431 39 H 9.437242 7.384956 9.495006 5.012498 8.081796 40 H 7.130526 6.481953 7.592236 2.756307 5.633060 41 H 3.363428 5.278315 4.255393 3.182953 4.521414 42 H 3.383810 7.965883 4.849031 6.933384 6.052602 43 H 2.132516 7.984672 4.102606 6.554029 4.562911 44 H 2.800505 5.158916 2.676941 3.644982 2.560715 45 H 4.099159 4.603025 3.783542 2.559562 3.028953 46 H 4.242053 7.415976 6.260349 2.653083 3.060131 47 H 4.428567 8.596701 6.840275 3.880971 2.513987 48 H 3.069157 7.887769 5.750822 3.754150 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814538 10.098905 7.350810 5.456078 42 H 11.091101 12.233105 13.909598 11.582267 9.502350 43 H 9.723649 11.145092 13.113313 11.540817 9.239060 44 H 6.055994 7.086895 9.032289 8.286636 6.107823 45 H 4.864957 5.513078 7.318602 6.655956 4.598948 46 H 5.798738 6.885353 8.468928 6.399675 4.061952 47 H 5.351621 6.963110 8.869838 7.555804 5.164748 48 H 6.691863 8.110828 9.929627 8.105706 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975349 4.514472 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490859 6.386948 6.050408 4.763259 4.411894 47 H 4.893540 6.869834 5.982838 4.908571 4.829298 48 H 3.558074 5.131261 4.544437 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453865035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3153 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000053 0.000000791 0.000000292 2 9 0.000000360 0.000001136 0.000000680 3 9 -0.000000397 0.000000381 -0.000000097 4 8 -0.000000158 -0.000000059 -0.000000094 5 7 0.000000855 -0.000000114 0.000000283 6 7 0.000000729 -0.000000620 0.000000250 7 7 0.000001053 -0.000000555 0.000000344 8 7 -0.000000253 0.000000041 -0.000000039 9 7 -0.000000485 -0.000002144 -0.000001181 10 6 0.000000946 -0.000000859 0.000000301 11 6 0.000000859 -0.000000046 0.000000603 12 6 0.000000494 0.000000124 0.000000380 13 6 0.000000050 0.000000388 0.000000160 14 6 -0.000000184 0.000000675 0.000000164 15 6 -0.000000635 0.000000865 -0.000000041 16 6 -0.000000125 0.000000409 0.000000079 17 6 -0.000000054 0.000000303 0.000000093 18 6 -0.000000129 -0.000000078 -0.000000196 19 6 -0.000000368 -0.000001828 -0.000000935 20 6 -0.000000226 -0.000000502 -0.000000334 21 6 -0.000000092 -0.000000678 -0.000000371 22 6 -0.000000169 -0.000001101 -0.000000520 23 6 -0.000000357 -0.000001363 -0.000000763 24 6 -0.000000487 -0.000001185 -0.000000824 25 6 -0.000000458 -0.000000747 -0.000000582 26 6 -0.000000028 0.000000544 0.000000247 27 6 -0.000000175 0.000000370 0.000000025 28 6 -0.000000221 0.000000574 0.000000117 29 6 -0.000000068 0.000000959 0.000000342 30 6 0.000000147 0.000001146 0.000000560 31 6 0.000000165 0.000000956 0.000000486 32 1 0.000001064 -0.000001175 0.000000154 33 1 0.000000984 0.000000192 0.000000692 34 1 -0.000000178 -0.000000136 -0.000000191 35 1 -0.000000035 0.000000985 0.000000376 36 1 -0.000000026 0.000000299 0.000000096 37 1 0.000000095 -0.000000497 -0.000000146 38 1 -0.000000024 -0.000001242 -0.000000512 39 1 -0.000000653 -0.000001396 -0.000000963 40 1 -0.000000551 -0.000000635 -0.000000574 41 1 -0.000000312 0.000000072 -0.000000167 42 1 -0.000000089 0.000001105 0.000000404 43 1 0.000000267 0.000001447 0.000000755 44 1 0.000000680 0.000000478 0.000000598 45 1 0.000000546 0.000000052 0.000000354 46 1 -0.000000811 0.000000560 -0.000000262 47 1 -0.000000811 0.000001071 -0.000000048 48 1 -0.000000682 0.000001039 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002144 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 0.000000082 RMS 0.000000019 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 140 DE= 3.64D-12 DEPred=-8.03D-11 R=-4.53D-02 Trust test=-4.53D-02 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05986 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.92665195D-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= 2.74157048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00000 0.00000 1.27260 D6 -0.83468 0.00000 0.00000 0.00000 0.00000 -0.83468 D7 -2.93359 0.00000 0.00000 0.00000 0.00000 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.963472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926462 6.673989 2 9 0 -1.988325 10.819610 2.821627 3 9 0 2.368698 9.374728 -0.053919 4 8 0 1.084360 8.418118 4.470999 5 7 0 1.125690 11.198091 5.088918 6 7 0 2.144342 10.918954 5.933743 7 7 0 2.700492 12.625124 4.565934 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769642 4.254575 11.989584 10 6 0 3.060427 11.797964 5.581533 11 6 0 1.478405 12.214607 4.284375 12 6 0 -0.101728 10.427985 5.116295 13 6 0 -0.055007 9.191336 4.180186 14 6 0 -1.351358 8.339594 4.374187 15 6 0 -1.369560 7.118390 3.444118 16 6 0 -1.478636 7.879729 5.803598 17 6 0 -2.193955 7.228463 8.034311 18 6 0 -0.874664 7.012505 7.765519 19 6 0 2.985514 4.722270 11.278221 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114463 6.371087 10.060132 22 6 0 0.818283 5.809776 10.914036 23 6 0 2.013885 5.301513 10.396974 24 6 0 2.264299 5.361366 9.023445 25 6 0 1.322283 5.921856 8.177758 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179540 9.294252 1.966894 28 6 0 1.284300 9.733451 0.659017 29 6 0 0.321851 10.524089 0.058196 30 6 0 -0.789950 10.885363 0.808465 31 6 0 -0.892052 10.445694 2.114858 32 1 0 4.019541 11.849475 6.077683 33 1 0 0.822119 12.620299 3.528129 34 1 0 0.911357 7.972165 5.323313 35 1 0 -2.207659 8.975381 4.141056 36 1 0 -2.744229 7.002620 8.934910 37 1 0 -1.027498 6.781874 10.475327 38 1 0 0.628985 5.770648 11.980292 39 1 0 3.191462 4.967048 8.624156 40 1 0 1.510917 5.962844 7.112280 41 1 0 1.954262 8.676513 2.399714 42 1 0 0.442377 10.846407 -0.968793 43 1 0 -1.578163 11.502471 0.394365 44 1 0 -0.929909 11.080877 4.842118 45 1 0 -0.239447 10.104762 6.147350 46 1 0 -0.487759 6.499154 3.616988 47 1 0 -2.260833 6.514979 3.627512 48 1 0 -1.377741 7.428456 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870523 5.596293 2.848119 0.000000 6 N 5.978575 5.174367 6.187654 3.085022 1.352516 7 N 7.666082 5.318599 5.658463 4.507748 2.188592 8 N 2.551342 5.245512 7.415058 2.763648 4.375883 9 N 9.341927 12.661173 13.161480 9.004163 10.140122 10 C 7.255821 5.836451 6.173239 4.069580 2.084640 11 C 6.630213 4.012962 5.261019 3.821442 1.343503 12 C 4.118021 2.996351 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697669 3.803865 5.594810 2.960659 5.057232 16 C 1.734487 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333300 9.531197 4.985962 5.954270 18 C 2.539999 6.338482 8.788806 4.082572 5.355814 19 C 8.187284 11.551217 12.265531 7.975711 9.148917 20 C 3.984752 7.620255 9.489284 4.755734 6.054826 21 C 4.699586 8.700383 10.838910 6.071732 7.039241 22 C 6.072199 9.922830 11.636525 6.956075 7.941060 23 C 6.758094 10.190827 11.222216 6.759766 7.983357 24 C 6.291534 9.291921 9.925549 5.608989 7.130519 25 C 4.977336 7.977234 8.987648 4.475265 6.117045 26 C 5.273792 2.369921 3.620821 2.360742 3.012519 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948672 5.138930 30 C 6.924442 2.343768 3.605938 4.797342 4.699974 31 C 5.611079 1.356890 4.059933 3.683567 3.671840 32 H 8.044496 6.910642 6.815144 4.792800 3.126712 33 H 6.809621 3.411777 5.075106 4.314637 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246587 10.609805 6.048821 6.882580 37 H 4.423287 8.706643 11.363190 6.571850 7.290583 38 H 6.768761 10.780699 12.682201 7.975334 8.786062 39 H 7.115191 9.734065 9.767987 5.796420 7.455952 40 H 4.919351 7.364956 7.983179 3.631348 5.625852 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106263 43 H 7.360816 2.554630 4.506214 5.763783 5.426075 44 H 4.183487 2.295842 6.145155 3.359359 2.073677 45 H 3.538796 3.824920 6.766913 2.721652 2.044321 46 H 4.193415 4.642267 5.468441 2.623608 5.181680 47 H 3.433353 4.387887 6.569906 3.940016 5.961190 48 H 4.592862 3.471639 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433775 0.000000 9 N 9.150342 11.239205 7.628150 0.000000 10 C 1.317543 1.358377 5.740584 9.923145 0.000000 11 C 2.200591 1.319582 5.666456 11.312918 2.087823 12 C 2.440102 3.603158 3.364688 10.017015 3.477428 13 C 3.301024 4.419556 2.966892 9.999312 4.297000 14 C 4.615759 5.900850 2.476367 10.045212 5.734270 15 C 5.743694 6.938869 3.180567 10.374865 6.789089 16 C 4.730729 6.443267 1.300711 8.885526 6.000414 17 C 6.070661 8.069027 2.302828 7.749366 7.382749 18 C 5.265943 7.383805 1.381671 6.857002 6.569273 19 C 8.226173 10.372615 6.488059 1.157424 9.084234 20 C 5.639479 7.872988 2.467409 5.383526 6.861165 21 C 6.543117 8.787671 3.729530 4.825835 7.719376 22 C 7.257097 9.502108 4.874448 3.505135 8.325934 23 C 7.175869 9.386571 5.086506 2.591364 8.153992 24 C 6.359830 8.533571 4.254308 3.505570 7.342368 25 C 5.539168 7.738122 2.876188 4.826946 6.655086 26 C 4.021792 4.375265 4.426475 11.336556 4.656875 27 C 4.393903 4.490324 5.187812 11.513526 4.782460 28 C 5.474287 5.062744 6.533738 12.828747 5.625656 29 C 6.164369 5.512893 7.204709 13.912299 6.295221 30 C 5.905901 5.415582 6.681763 13.775872 6.200034 31 C 4.901789 4.864572 5.356421 12.552750 5.428494 32 H 2.098323 2.151024 6.363325 9.627851 1.081073 33 H 3.229524 2.146008 6.160073 12.258444 3.146860 34 H 3.252145 5.042287 1.918613 8.150425 4.395670 35 H 5.092261 6.131158 3.316609 10.936797 6.147738 36 H 6.945704 8.963564 3.345303 7.701513 8.242238 37 H 6.913899 9.108370 4.065494 5.629633 8.113046 38 H 8.084684 10.307651 5.830563 3.487448 9.120557 39 H 6.615132 8.680803 4.894462 3.488268 7.479046 40 H 5.133538 7.230833 2.532493 5.639868 6.228386 41 H 4.189753 4.565183 4.939099 10.715164 4.592497 42 H 7.109637 6.236675 8.277316 14.914505 7.118034 43 H 6.699421 6.080233 7.437635 14.682646 6.964951 44 H 3.266325 3.954844 4.073390 10.943968 4.121132 45 H 2.528040 4.182863 2.756408 9.188535 3.751833 46 H 5.641803 6.970865 3.005483 9.657326 6.672814 47 H 6.642233 7.926491 3.474441 10.554634 7.748802 48 H 6.090222 6.952532 4.187047 11.338845 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239466 4.809280 4.825168 3.916770 4.664934 18 C 6.687089 4.391051 4.274782 3.672811 4.350936 19 C 10.359555 8.947379 8.921852 8.919596 9.277998 20 C 7.392656 5.362207 5.284582 4.937097 5.489385 21 C 8.369189 6.395319 6.521588 6.142874 6.775350 22 C 9.241754 7.469142 7.585665 7.340092 7.892959 23 C 9.243456 7.657814 7.619678 7.538486 7.942981 24 C 8.369189 6.821623 6.595833 6.599881 6.886288 25 C 7.401454 5.630770 5.344812 5.240321 5.575398 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740121 3.584094 2.536407 3.621033 3.662579 28 C 4.397389 4.719192 3.806082 4.763614 4.651699 29 C 4.696387 5.076713 4.348454 5.118537 5.091574 30 C 4.358242 4.386370 3.844265 4.417069 4.633865 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598932 4.874859 5.922965 34 H 4.404458 2.664630 1.930538 2.481073 3.076180 35 H 4.909195 2.737901 2.163812 1.091708 2.153264 36 H 8.162286 5.770421 5.884709 4.952553 5.661441 37 H 8.609415 6.547550 6.810291 6.305180 7.047564 38 H 10.073394 8.327015 8.544625 8.268862 8.869997 39 H 8.619476 7.278188 6.937798 7.076264 7.229384 40 H 6.861679 5.149958 4.633838 4.619384 4.804981 41 H 4.036892 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123677 5.431264 6.168389 6.054338 43 H 4.998192 5.062707 4.689753 5.088636 5.344593 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287688 6.766973 27 C 4.877200 7.243031 6.561264 10.529263 7.377177 28 C 6.126729 8.530426 7.909933 11.864804 8.754478 29 C 6.576020 8.989373 8.553695 12.909112 9.548789 30 C 5.870220 8.219306 7.962840 12.722172 9.092856 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787043 7.986844 7.085077 8.883235 7.166539 33 H 5.739707 7.646847 7.230623 11.274887 8.085936 34 H 2.439525 4.188742 3.174144 7.094003 3.779775 35 H 2.120371 4.267240 4.332031 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773813 6.919520 42 H 7.639158 10.054632 9.629206 13.927023 10.618565 43 H 6.511065 8.775825 8.659597 13.610900 9.864586 44 H 3.387166 5.160329 5.010088 9.858288 6.122575 45 H 2.569928 3.956490 3.547397 8.105396 4.479177 46 H 2.769311 4.791214 4.198039 8.597409 5.102102 47 H 2.685093 4.464684 4.392277 9.448350 5.588346 48 H 3.436944 5.698710 5.407163 10.257753 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070345 9.025226 7.924654 6.718118 27 C 8.701715 9.608508 9.365060 8.151025 7.068824 28 C 10.081815 10.989895 10.723907 9.488898 8.429778 29 C 10.838658 11.845693 11.705922 10.526277 9.386624 30 C 10.316410 11.422371 11.444666 10.359966 9.132602 31 C 8.962948 10.091705 10.173520 9.140105 7.882077 32 H 7.934899 8.373549 8.096588 7.338525 6.842674 33 H 9.088284 10.046634 10.107718 9.217944 8.169355 34 H 5.104234 5.995062 5.838663 4.726278 3.538430 35 H 6.797005 8.065397 8.393763 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055512 8.680458 7.413511 6.432210 42 H 11.915357 12.911645 12.743474 11.543392 10.425202 43 H 11.040859 12.198901 12.304750 11.266708 10.006850 44 H 7.076350 8.228539 8.539519 7.771696 6.543268 45 H 5.409788 6.502845 6.797647 6.086089 4.904922 46 H 6.455219 7.444991 7.325352 6.172371 4.940662 47 H 6.782788 7.941769 8.097613 7.136088 5.821963 48 H 7.837325 8.942436 8.944952 7.838057 6.554899 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611894 6.428145 7.187752 7.198984 33 H 3.166882 3.691584 4.096255 4.084703 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308992 8.318701 9.600879 10.029837 9.215965 37 H 8.331245 9.142019 10.507910 11.150854 10.504441 38 H 10.045612 10.629536 12.012681 12.838454 12.368646 39 H 8.148557 8.190950 9.476249 10.606179 10.581263 40 H 5.904609 6.138655 7.477529 8.484040 8.322456 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007774 4.724213 5.633692 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026273 4.983553 0.000000 35 H 2.828095 7.126638 4.779191 3.483164 0.000000 36 H 7.861197 8.797973 8.573823 5.229432 5.211595 37 H 9.129040 8.395979 9.261310 5.631980 6.806412 38 H 11.022540 9.126270 10.880904 7.017249 8.931432 39 H 9.437245 7.384987 9.495026 5.012501 8.081796 40 H 7.130528 6.481976 7.592252 2.756310 5.633059 41 H 3.363428 5.278307 4.255410 3.182953 4.521414 42 H 3.383810 7.965869 4.849041 6.933383 6.052601 43 H 2.132516 7.984660 4.102605 6.554029 4.562909 44 H 2.800507 5.158916 2.676937 3.644982 2.560713 45 H 4.099161 4.603027 3.783539 2.559562 3.028956 46 H 4.242055 7.415977 6.260359 2.653080 3.060131 47 H 4.428567 8.596702 6.840278 3.880969 2.513987 48 H 3.069158 7.887765 5.750828 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814538 10.098905 7.350814 5.456082 42 H 11.091099 12.233105 13.909599 11.582271 9.502352 43 H 9.723645 11.145092 13.113314 11.540820 9.239062 44 H 6.055979 7.086889 9.032287 8.286640 6.107825 45 H 4.864946 5.513075 7.318601 6.655960 4.598951 46 H 5.798743 6.885351 8.468925 6.399667 4.061945 47 H 5.351629 6.963112 8.869837 7.555797 5.164742 48 H 6.691867 8.110828 9.929625 8.105700 5.719940 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763258 4.411893 47 H 4.893541 6.869835 5.982838 4.908569 4.829299 48 H 3.558074 5.131262 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452600046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000007 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2643 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000676 0.000000256 2 9 0.000000337 0.000001163 0.000000707 3 9 -0.000000429 0.000000376 -0.000000081 4 8 -0.000000166 -0.000000034 -0.000000101 5 7 0.000000699 -0.000000062 0.000000401 6 7 0.000000771 -0.000000642 0.000000281 7 7 0.000000967 -0.000000529 0.000000406 8 7 -0.000000170 0.000000082 -0.000000003 9 7 -0.000000464 -0.000002129 -0.000001160 10 6 0.000000983 -0.000000799 0.000000286 11 6 0.000001060 -0.000000201 0.000000360 12 6 0.000000452 0.000000227 0.000000414 13 6 0.000000089 0.000000275 0.000000178 14 6 -0.000000148 0.000000753 0.000000124 15 6 -0.000000668 0.000000825 -0.000000066 16 6 -0.000000149 0.000000530 0.000000133 17 6 -0.000000022 0.000000195 0.000000066 18 6 -0.000000142 -0.000000018 -0.000000124 19 6 -0.000000372 -0.000001842 -0.000000946 20 6 -0.000000247 -0.000000510 -0.000000389 21 6 -0.000000083 -0.000000709 -0.000000352 22 6 -0.000000224 -0.000001080 -0.000000502 23 6 -0.000000345 -0.000001352 -0.000000787 24 6 -0.000000478 -0.000001167 -0.000000852 25 6 -0.000000492 -0.000000725 -0.000000559 26 6 0.000000026 0.000000564 0.000000220 27 6 -0.000000226 0.000000364 0.000000058 28 6 -0.000000200 0.000000569 0.000000061 29 6 -0.000000040 0.000000951 0.000000365 30 6 0.000000114 0.000001166 0.000000565 31 6 0.000000193 0.000000930 0.000000447 32 1 0.000001044 -0.000001185 0.000000168 33 1 0.000001006 0.000000163 0.000000685 34 1 -0.000000181 -0.000000126 -0.000000173 35 1 -0.000000030 0.000000974 0.000000380 36 1 -0.000000052 0.000000253 0.000000078 37 1 0.000000086 -0.000000517 -0.000000142 38 1 -0.000000028 -0.000001258 -0.000000519 39 1 -0.000000636 -0.000001368 -0.000000958 40 1 -0.000000531 -0.000000628 -0.000000581 41 1 -0.000000331 0.000000062 -0.000000166 42 1 -0.000000083 0.000001106 0.000000393 43 1 0.000000271 0.000001463 0.000000756 44 1 0.000000667 0.000000486 0.000000611 45 1 0.000000536 0.000000029 0.000000339 46 1 -0.000000795 0.000000570 -0.000000254 47 1 -0.000000800 0.000001085 -0.000000039 48 1 -0.000000683 0.000001044 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 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 0.000000362 RMS 0.000000068 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= 1.14D-11 DEPred=-1.96D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00274 0.00307 0.00362 0.00450 0.00750 Eigenvalues --- 0.00874 0.01033 0.01289 0.01564 0.01658 Eigenvalues --- 0.01850 0.01966 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02273 0.02286 Eigenvalues --- 0.02298 0.02307 0.02338 0.02351 0.02481 Eigenvalues --- 0.02522 0.02888 0.03131 0.03356 0.04393 Eigenvalues --- 0.04780 0.04836 0.05213 0.05440 0.05544 Eigenvalues --- 0.05612 0.05986 0.06661 0.07099 0.07428 Eigenvalues --- 0.07733 0.08383 0.08534 0.09594 0.12778 Eigenvalues --- 0.15352 0.15466 0.15857 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16109 0.16236 0.17304 0.17916 Eigenvalues --- 0.18873 0.19413 0.21378 0.22024 0.22077 Eigenvalues --- 0.22727 0.23039 0.23219 0.23399 0.23734 Eigenvalues --- 0.24120 0.24532 0.24783 0.24999 0.25037 Eigenvalues --- 0.25089 0.25326 0.25799 0.26573 0.26989 Eigenvalues --- 0.28343 0.29344 0.29480 0.30394 0.31080 Eigenvalues --- 0.33040 0.33417 0.33667 0.34527 0.34659 Eigenvalues --- 0.34700 0.34924 0.34983 0.35182 0.35489 Eigenvalues --- 0.35536 0.35573 0.35601 0.35626 0.35722 Eigenvalues --- 0.35936 0.36007 0.36118 0.36220 0.37402 Eigenvalues --- 0.38952 0.40572 0.41069 0.42762 0.43025 Eigenvalues --- 0.43413 0.45237 0.46003 0.46116 0.46695 Eigenvalues --- 0.47169 0.47368 0.47469 0.47885 0.48095 Eigenvalues --- 0.48612 0.48773 0.50044 0.51446 0.52554 Eigenvalues --- 0.52948 0.53364 0.54344 0.55910 0.59966 Eigenvalues --- 0.64937 0.66663 1.31000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.07009150D-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= 2.74157051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84696 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -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 0.000241 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.240885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978219 7.926392 6.673966 2 9 0 -1.988324 10.819635 2.821638 3 9 0 2.368669 9.374712 -0.053933 4 8 0 1.084347 8.418111 4.470990 5 7 0 1.125712 11.198066 5.088930 6 7 0 2.144341 10.918923 5.933781 7 7 0 2.700561 12.625047 4.565945 8 7 0 -0.492540 7.381492 6.490039 9 7 0 3.769673 4.254664 11.989599 10 6 0 3.060454 11.797902 5.581570 11 6 0 1.478470 12.214552 4.284368 12 6 0 -0.101722 10.427986 5.116296 13 6 0 -0.055015 9.191338 4.180184 14 6 0 -1.351372 8.339606 4.374188 15 6 0 -1.369592 7.118410 3.444108 16 6 0 -1.478646 7.879725 5.803594 17 6 0 -2.193974 7.228396 8.034286 18 6 0 -0.874673 7.012488 7.765510 19 6 0 2.985538 4.722339 11.278232 20 6 0 0.120905 6.429465 8.682170 21 6 0 -0.114485 6.371056 10.060122 22 6 0 0.818269 5.809766 10.914031 23 6 0 2.013900 5.301561 10.396980 24 6 0 2.264335 5.361449 9.023456 25 6 0 1.322310 5.921917 8.177764 26 6 0 0.070361 9.649153 2.730453 27 6 0 1.179521 9.294245 1.966886 28 6 0 1.284279 9.733446 0.659010 29 6 0 0.321837 10.524098 0.058196 30 6 0 -0.789956 10.885383 0.808471 31 6 0 -0.892057 10.445711 2.114864 32 1 0 4.019559 11.849400 6.077738 33 1 0 0.822210 12.620243 3.528099 34 1 0 0.911347 7.972168 5.323311 35 1 0 -2.207670 8.975402 4.141069 36 1 0 -2.744254 7.002520 8.934874 37 1 0 -1.027543 6.781799 10.475311 38 1 0 0.628955 5.770610 11.980283 39 1 0 3.191520 4.967176 8.624175 40 1 0 1.510960 5.962932 7.112290 41 1 0 1.954238 8.676495 2.399701 42 1 0 0.442362 10.846418 -0.968792 43 1 0 -1.578164 11.502501 0.394377 44 1 0 -0.929889 11.080894 4.842117 45 1 0 -0.239453 10.104763 6.147350 46 1 0 -0.487793 6.499167 3.616964 47 1 0 -2.260867 6.515003 3.627507 48 1 0 -1.377782 7.428485 2.397895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918453 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482559 3.870535 5.596302 2.848106 0.000000 6 N 5.978607 5.174380 6.187699 3.085028 1.352515 7 N 7.666137 5.318624 5.658453 4.507712 2.188592 8 N 2.551342 5.245509 7.415053 2.763641 4.375852 9 N 9.341927 12.661156 13.161473 9.004152 10.140049 10 C 7.255860 5.836471 6.173273 4.069566 2.084640 11 C 6.630277 4.012983 5.260989 3.821403 1.343503 12 C 4.118076 2.996350 5.826104 2.421317 1.449264 13 C 4.045264 2.869613 4.882174 1.407336 2.499379 14 C 2.847167 2.994439 5.875237 2.438906 3.849364 15 C 3.697634 3.803862 5.594800 2.960664 5.057230 16 C 1.734487 4.218401 7.165713 2.938474 4.278413 17 C 1.718345 6.333324 9.531195 4.985970 5.954303 18 C 2.539999 6.338490 8.788803 4.082572 5.355808 19 C 8.187284 11.551203 12.265523 7.975701 9.148850 20 C 3.984752 7.620254 9.489279 4.755731 6.054797 21 C 4.699585 8.700390 10.838917 6.071741 7.039238 22 C 6.072198 9.922831 11.636529 6.956079 7.941039 23 C 6.758094 10.190817 11.222210 6.759757 7.983298 24 C 6.291535 9.291902 9.925531 5.608966 7.130432 25 C 4.977337 7.977219 8.987630 4.475241 6.116968 26 C 5.273808 2.369922 3.620821 2.360742 3.012525 27 C 6.427630 3.618378 2.346115 2.654657 3.657128 28 C 7.590391 4.070221 1.346432 4.037483 4.668452 29 C 7.836253 3.613973 2.350146 4.948672 5.138942 30 C 6.924460 2.343768 3.605938 4.797342 4.699987 31 C 5.611101 1.356890 4.059932 3.683567 3.671852 32 H 8.044526 6.910663 6.815197 4.792792 3.126712 33 H 6.809697 3.411799 5.075033 4.314588 2.133282 34 H 4.117656 4.772267 5.745056 0.977367 3.241498 35 H 2.847760 2.278202 6.220962 3.355115 4.117051 36 H 2.453565 7.246616 10.609803 6.048830 6.882626 37 H 4.423285 8.706660 11.363205 6.571869 7.290612 38 H 6.768759 10.780704 12.682213 7.975345 8.786057 39 H 7.115192 9.734038 9.767959 5.796385 7.455837 40 H 4.919353 7.364934 7.983148 3.631304 5.625747 41 H 6.569713 4.507202 2.584488 2.261352 3.778455 42 H 8.867845 4.502923 2.591051 5.991665 6.106277 43 H 7.360839 2.554630 4.506214 5.763783 5.426090 44 H 4.183564 2.295838 6.145148 3.359359 2.073679 45 H 3.538851 3.824911 6.766918 2.721658 2.044320 46 H 4.193383 4.642260 5.468420 2.623611 5.181673 47 H 3.433297 4.387888 6.569897 3.940018 5.961188 48 H 4.592830 3.471631 4.882127 3.367368 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447019 6.433731 0.000000 9 N 9.150245 11.239082 7.628150 0.000000 10 C 1.317543 1.358377 5.740536 9.923017 0.000000 11 C 2.200591 1.319583 5.666422 11.312825 2.087823 12 C 2.440101 3.603158 3.364675 10.016980 3.477428 13 C 3.301033 4.419544 2.966884 9.999298 4.297000 14 C 4.615757 5.900842 2.476369 10.045215 5.734265 15 C 5.743700 6.938855 3.180587 10.374898 6.789086 16 C 4.730719 6.443262 1.300710 8.885526 6.000403 17 C 6.070674 8.069059 2.302828 7.749366 7.382765 18 C 5.265919 7.383788 1.381671 6.857002 6.569246 19 C 8.226082 10.372502 6.488059 1.157424 9.084116 20 C 5.639430 7.872939 2.467409 5.383526 6.861107 21 C 6.543094 8.787655 3.729531 4.825835 7.719347 22 C 7.257055 9.502067 4.874448 3.505135 8.325882 23 C 7.175787 9.386476 5.086506 2.591364 8.153888 24 C 6.359717 8.533438 4.254308 3.505570 7.342228 25 C 5.539067 7.738008 2.876187 4.826946 6.654966 26 C 4.021817 4.375263 4.426470 11.336543 4.656892 27 C 4.393940 4.490312 5.187806 11.513516 4.782483 28 C 5.474328 5.062741 6.533734 12.828737 5.625689 29 C 6.164406 5.512904 7.204706 13.912288 6.295256 30 C 5.905931 5.415602 6.681761 13.775858 6.200066 31 C 4.901812 4.864587 5.356418 12.552736 5.428518 32 H 2.098323 2.151024 6.363272 9.627698 1.081073 33 H 3.229524 2.146008 6.160046 12.258362 3.146860 34 H 3.252124 5.042239 1.918607 8.150415 4.395634 35 H 5.092257 6.131163 3.316607 10.936792 6.147738 36 H 6.945728 8.963613 3.345303 7.701513 8.242268 37 H 6.913909 9.108398 4.065495 5.629633 8.113058 38 H 8.084659 10.307632 5.830563 3.487448 9.120525 39 H 6.614990 8.680626 4.894461 3.488268 7.478866 40 H 5.133410 7.230685 2.532493 5.639868 6.228235 41 H 4.189790 4.565158 4.939091 10.715155 4.592514 42 H 7.109676 6.236689 8.277313 14.914494 7.118073 43 H 6.699447 6.080261 7.437633 14.682632 6.964984 44 H 3.266321 3.954851 4.073389 10.943939 4.121132 45 H 2.528031 4.182865 2.756391 9.188505 3.751828 46 H 5.641809 6.970837 3.005509 9.657372 6.672805 47 H 6.642233 7.926479 3.474461 10.554674 7.748796 48 H 6.090237 6.952523 4.187064 11.338881 6.994679 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391498 1.551705 0.000000 14 C 4.799092 2.544344 1.563210 0.000000 15 C 5.898149 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976900 2.526364 1.506948 2.481667 17 C 7.239509 4.809321 4.825183 3.916770 4.664916 18 C 6.687084 4.391061 4.274785 3.672812 4.350940 19 C 10.359471 8.947348 8.921838 8.919599 9.278029 20 C 7.392623 5.362200 5.284578 4.937099 5.489401 21 C 8.369187 6.395331 6.521595 6.142877 6.775358 22 C 9.241730 7.469141 7.585668 7.340094 7.892974 23 C 9.243385 7.657788 7.619667 7.538488 7.943009 24 C 8.369084 6.821578 6.595811 6.599883 6.886324 25 C 7.401363 5.630729 5.344790 5.240323 5.575431 26 C 3.313411 2.515640 1.525462 2.537342 2.997904 27 C 3.740092 3.584095 2.536407 3.621030 3.662571 28 C 4.397365 4.719193 3.806082 4.763612 4.651690 29 C 4.696378 5.076713 4.348454 5.118537 5.091566 30 C 4.358246 4.386369 3.844265 4.417070 4.633859 31 C 3.668098 3.103795 2.557271 3.122690 3.614673 32 H 3.131557 4.464274 5.221893 6.638347 7.639452 33 H 1.080373 2.860421 3.598907 4.874852 5.922940 34 H 4.404413 2.664622 1.930537 2.481077 3.076197 35 H 4.909201 2.737898 2.163811 1.091708 2.153264 36 H 8.162345 5.770471 5.884726 4.952553 5.661416 37 H 8.609453 6.547585 6.810309 6.305183 7.047561 38 H 10.073390 8.327026 8.544632 8.268865 8.870008 39 H 8.619335 7.278125 6.937765 7.076266 7.229429 40 H 6.861556 5.149898 4.633803 4.619386 4.805025 41 H 4.036852 3.830741 2.733547 3.865120 3.816577 42 H 5.526391 6.123676 5.431264 6.168389 6.054330 43 H 4.998205 5.062705 4.689754 5.088638 5.344587 44 H 2.719643 1.089644 2.184944 2.812697 4.224813 45 H 3.297449 1.089273 2.176718 2.737928 4.183662 46 H 6.080892 4.222875 2.784295 2.169417 1.091289 47 H 6.848282 4.710610 3.511980 2.171149 1.091836 48 H 5.884165 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027098 2.500913 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869690 6.254433 5.761674 10.287676 6.766970 27 C 4.877197 7.243035 6.561263 10.529254 7.377173 28 C 6.126727 8.530429 7.909932 11.864795 8.754475 29 C 6.576021 8.989381 8.553696 12.909102 9.548786 30 C 5.870224 8.219320 7.962844 12.722160 9.092855 31 C 4.531568 6.861900 6.611892 11.478678 7.764395 32 H 6.787027 7.986849 7.085041 8.883093 7.166469 33 H 5.739715 7.646901 7.230627 11.274814 8.085914 34 H 2.439526 4.188747 3.174144 7.093993 3.779771 35 H 2.120371 4.267242 4.332030 9.797808 5.703127 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742009 2.723895 4.581580 2.158339 38 H 6.858705 5.066060 4.644079 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784775 4.022191 2.686915 4.590046 2.148123 41 H 4.899594 7.145153 6.289957 9.773805 6.919514 42 H 7.639159 10.054639 9.629207 13.927013 10.618563 43 H 6.511071 8.775842 8.659602 13.610888 9.864585 44 H 3.387190 5.160387 5.010110 9.858264 6.122579 45 H 2.569934 3.956535 3.547408 8.105369 4.479172 46 H 2.769311 4.791197 4.198048 8.597452 5.102126 47 H 2.685087 4.464651 4.392277 9.448387 5.588361 48 H 3.436943 5.698693 5.407167 10.257786 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405838 1.384460 0.000000 26 C 8.031447 9.070348 9.025217 7.924634 6.718100 27 C 8.701722 9.608512 9.365052 8.151006 7.068804 28 C 10.081822 10.989900 10.723899 9.488879 8.429761 29 C 10.838665 11.845696 11.705914 10.526259 9.386607 30 C 10.316417 11.422374 11.444657 10.359948 9.132587 31 C 8.962955 10.091707 10.173511 9.140086 7.882061 32 H 7.934857 8.373480 8.096464 7.338364 6.842538 33 H 9.088292 10.046621 10.107659 9.217850 8.169275 34 H 5.104241 5.995065 5.838654 4.726257 3.538407 35 H 6.797002 8.065394 8.393759 7.543022 6.170853 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262973 9.055517 8.680450 7.413490 6.432189 42 H 11.915364 12.911648 12.743467 11.543375 10.425186 43 H 11.040866 12.198903 12.304741 11.266691 10.006837 44 H 7.076372 8.228547 8.539502 7.771661 6.543240 45 H 5.409803 6.502847 6.797625 6.086047 4.904884 46 H 6.455235 7.445016 7.325391 6.172420 4.940707 47 H 6.782789 7.941781 8.097645 7.136134 5.822006 48 H 7.837334 8.942453 8.944980 7.838094 6.554932 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625084 5.611928 6.428191 7.187800 7.199024 33 H 3.166842 3.691519 4.096190 4.084657 3.606271 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762825 4.037548 4.989296 5.046455 4.094404 36 H 7.309006 8.318706 9.600883 10.029847 9.215982 37 H 8.331263 9.142035 10.507926 11.150870 10.504458 38 H 10.045620 10.629546 12.012691 12.838463 12.368654 39 H 8.148527 8.190920 9.476220 10.606152 10.581236 40 H 5.904578 6.138622 7.477499 8.484014 8.322432 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163399 1.083319 44 H 2.740348 3.988568 4.921030 4.976217 4.040804 45 H 3.461033 4.488508 5.708022 6.129329 5.423656 46 H 3.319616 3.648994 4.727610 5.433268 5.217071 47 H 4.007771 4.724206 5.633685 5.956776 5.404698 48 H 2.671906 3.194782 3.927231 4.236239 3.849929 31 32 33 34 35 31 C 0.000000 32 H 6.465191 0.000000 33 H 3.108783 4.161478 0.000000 34 H 4.434503 5.026239 4.983506 0.000000 35 H 2.828101 7.126636 4.779202 3.483165 0.000000 36 H 7.861217 8.797991 8.573896 5.229438 5.211598 37 H 9.129057 8.395979 9.261359 5.631996 6.806410 38 H 11.022547 9.126222 10.880912 7.017256 8.931428 39 H 9.437217 7.384782 9.494896 5.012471 8.081792 40 H 7.130503 6.481812 7.592140 2.756268 5.633058 41 H 3.363428 5.278337 4.255339 3.182954 4.521414 42 H 3.383810 7.965921 4.848996 6.933384 6.052607 43 H 2.132516 7.984700 4.102603 6.554030 4.562916 44 H 2.800499 5.158915 2.676955 3.644980 2.560720 45 H 4.099156 4.603020 3.783549 2.559559 3.028943 46 H 4.242045 7.415972 6.260317 2.653101 3.060131 47 H 4.428566 8.596696 6.840263 3.880982 2.513989 48 H 3.069151 7.887778 5.750798 3.754166 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744408 4.292372 4.950988 2.470143 0.000000 41 H 8.221101 8.814554 10.098916 7.350782 5.456044 42 H 11.091108 12.233120 13.909608 11.582244 9.502327 43 H 9.723666 11.145108 13.113320 11.540794 9.239040 44 H 6.056048 7.086934 9.032305 8.286587 6.107779 45 H 4.865000 5.513113 7.318615 6.655902 4.598893 46 H 5.798719 6.885356 8.468945 6.399727 4.062003 47 H 5.351587 6.963095 8.869841 7.555858 5.164802 48 H 6.691844 8.110827 9.929638 8.105746 5.719982 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524124 0.000000 44 H 4.479365 5.975342 4.514466 0.000000 45 H 4.571335 7.187099 6.069803 1.770075 0.000000 46 H 3.490845 6.386935 6.050399 4.763262 4.411898 47 H 4.893533 6.869830 5.982838 4.908578 4.829296 48 H 3.558074 5.131255 4.544430 4.417569 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298755 0.0724524 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4459814749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000025 -0.000018 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2125 320. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000132 0.000000840 0.000000320 2 9 0.000000456 0.000001061 0.000000673 3 9 -0.000000362 0.000000383 -0.000000112 4 8 -0.000000108 -0.000000134 0.000000005 5 7 0.000000868 -0.000000115 0.000000047 6 7 0.000000820 -0.000000607 0.000000185 7 7 0.000001025 -0.000000575 0.000000242 8 7 -0.000000288 0.000000076 -0.000000145 9 7 -0.000000541 -0.000002132 -0.000001232 10 6 0.000000916 -0.000000925 0.000000457 11 6 0.000000915 0.000000116 0.000000891 12 6 0.000000403 -0.000000104 0.000000394 13 6 0.000000063 0.000000548 0.000000150 14 6 -0.000000260 0.000000586 0.000000320 15 6 -0.000000580 0.000000948 0.000000013 16 6 -0.000000292 0.000000354 -0.000000119 17 6 -0.000000241 0.000000424 0.000000079 18 6 -0.000000165 -0.000000158 -0.000000198 19 6 -0.000000289 -0.000001860 -0.000000843 20 6 -0.000000166 -0.000000496 -0.000000164 21 6 -0.000000125 -0.000000673 -0.000000352 22 6 -0.000000097 -0.000001109 -0.000000561 23 6 -0.000000421 -0.000001340 -0.000000796 24 6 -0.000000491 -0.000001215 -0.000000767 25 6 -0.000000309 -0.000000796 -0.000000633 26 6 -0.000000213 0.000000574 0.000000256 27 6 -0.000000042 0.000000370 -0.000000091 28 6 -0.000000216 0.000000576 0.000000192 29 6 -0.000000145 0.000000977 0.000000308 30 6 0.000000235 0.000001110 0.000000554 31 6 0.000000058 0.000001020 0.000000554 32 1 0.000001064 -0.000001142 0.000000119 33 1 0.000000939 0.000000188 0.000000667 34 1 -0.000000161 -0.000000142 -0.000000232 35 1 -0.000000028 0.000001005 0.000000351 36 1 0.000000029 0.000000338 0.000000092 37 1 0.000000123 -0.000000497 -0.000000158 38 1 -0.000000011 -0.000001230 -0.000000495 39 1 -0.000000674 -0.000001419 -0.000000962 40 1 -0.000000587 -0.000000647 -0.000000575 41 1 -0.000000297 0.000000084 -0.000000175 42 1 -0.000000093 0.000001105 0.000000420 43 1 0.000000274 0.000001429 0.000000763 44 1 0.000000663 0.000000484 0.000000537 45 1 0.000000541 0.000000094 0.000000387 46 1 -0.000000830 0.000000531 -0.000000284 47 1 -0.000000813 0.000001056 -0.000000071 48 1 -0.000000682 0.000001036 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 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 0.000000407 RMS 0.000000084 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 90 142 DE= -1.73D-11 DEPred=-4.24D-11 R= 4.07D-01 Trust test= 4.07D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00289 0.00320 0.00374 0.00452 0.00625 Eigenvalues --- 0.00871 0.01030 0.01275 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02095 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02303 0.02331 0.02350 0.02483 Eigenvalues --- 0.02524 0.02877 0.03166 0.03357 0.04404 Eigenvalues --- 0.04771 0.04827 0.05216 0.05440 0.05543 Eigenvalues --- 0.05613 0.05992 0.06664 0.07097 0.07445 Eigenvalues --- 0.07739 0.08407 0.08554 0.09597 0.12777 Eigenvalues --- 0.15358 0.15532 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16118 0.16238 0.17309 0.17913 Eigenvalues --- 0.18879 0.19414 0.21525 0.22023 0.22098 Eigenvalues --- 0.22743 0.23059 0.23220 0.23397 0.23735 Eigenvalues --- 0.24121 0.24542 0.24790 0.24999 0.25037 Eigenvalues --- 0.25100 0.25329 0.25799 0.26641 0.27002 Eigenvalues --- 0.28340 0.29341 0.29480 0.30395 0.31110 Eigenvalues --- 0.33041 0.33461 0.33672 0.34528 0.34659 Eigenvalues --- 0.34700 0.34927 0.34983 0.35187 0.35489 Eigenvalues --- 0.35536 0.35573 0.35602 0.35626 0.35724 Eigenvalues --- 0.35936 0.36008 0.36119 0.36221 0.37403 Eigenvalues --- 0.39119 0.40574 0.41111 0.42767 0.42961 Eigenvalues --- 0.43422 0.45236 0.45992 0.46113 0.46703 Eigenvalues --- 0.47175 0.47345 0.47466 0.47888 0.48123 Eigenvalues --- 0.48614 0.48811 0.50152 0.51450 0.52598 Eigenvalues --- 0.52973 0.53432 0.54422 0.55910 0.59966 Eigenvalues --- 0.65031 0.66687 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.36591780D-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= 2.88712013D-03 Quartic linear search produced a step of -0.35742. 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 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84696 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 -0.00000 0.00000 -0.00000 0.00000 2.11343 A5 2.25972 0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 -0.00000 1.78799 A8 1.96038 0.00000 -0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92689 -0.00000 -0.00000 -0.00000 -0.00000 1.92689 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 0.00000 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D101 -3.12683 0.00000 -0.00000 0.00000 0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 0.00000 3.12692 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 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 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 0.000014 0.000004 NO Predicted change in Energy=-2.631359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978212 7.926411 6.673971 2 9 0 -1.988325 10.819625 2.821635 3 9 0 2.368679 9.374722 -0.053929 4 8 0 1.084351 8.418110 4.470990 5 7 0 1.125706 11.198070 5.088928 6 7 0 2.144341 10.918926 5.933771 7 7 0 2.700540 12.625068 4.565948 8 7 0 -0.492539 7.381485 6.490037 9 7 0 3.769665 4.254643 11.989597 10 6 0 3.060446 11.797915 5.581564 11 6 0 1.478450 12.214567 4.284376 12 6 0 -0.101723 10.427982 5.116296 13 6 0 -0.055013 9.191335 4.180183 14 6 0 -1.351369 8.339600 4.374185 15 6 0 -1.369586 7.118404 3.444107 16 6 0 -1.478643 7.879723 5.803593 17 6 0 -2.193968 7.228417 8.034293 18 6 0 -0.874670 7.012493 7.765511 19 6 0 2.985532 4.722323 11.278231 20 6 0 0.120907 6.429465 8.682171 21 6 0 -0.114476 6.371071 10.060125 22 6 0 0.818276 5.809776 10.914033 23 6 0 2.013897 5.301550 10.396979 24 6 0 2.264324 5.361424 9.023454 25 6 0 1.322302 5.921897 8.177762 26 6 0 0.070364 9.649151 2.730452 27 6 0 1.179527 9.294248 1.966887 28 6 0 1.284286 9.733450 0.659011 29 6 0 0.321841 10.524098 0.058197 30 6 0 -0.789955 10.885379 0.808470 31 6 0 -0.892055 10.445705 2.114862 32 1 0 4.019554 11.849417 6.077727 33 1 0 0.822183 12.620261 3.528115 34 1 0 0.911350 7.972164 5.323309 35 1 0 -2.207667 8.975395 4.141065 36 1 0 -2.744245 7.002553 8.934885 37 1 0 -1.027527 6.781829 10.475315 38 1 0 0.628967 5.770631 11.980287 39 1 0 3.191502 4.967135 8.624170 40 1 0 1.510946 5.962901 7.112286 41 1 0 1.954246 8.676501 2.399703 42 1 0 0.442367 10.846419 -0.968791 43 1 0 -1.578164 11.502493 0.394375 44 1 0 -0.929894 11.080885 4.842117 45 1 0 -0.239453 10.104757 6.147349 46 1 0 -0.487787 6.499161 3.616964 47 1 0 -2.260861 6.514996 3.627504 48 1 0 -1.377775 7.428478 2.397894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918441 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482541 3.870533 5.596299 2.848111 0.000000 6 N 5.978594 5.174377 6.187685 3.085027 1.352516 7 N 7.666118 5.318619 5.658458 4.507725 2.188592 8 N 2.551342 5.245508 7.415056 2.763643 4.375859 9 N 9.341927 12.661160 13.161477 9.004156 10.140065 10 C 7.255845 5.836467 6.173264 4.069571 2.084640 11 C 6.630256 4.012979 5.261000 3.821417 1.343503 12 C 4.118058 2.996351 5.826103 2.421317 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438907 3.849364 15 C 3.697645 3.803860 5.594806 2.960664 5.057231 16 C 1.734487 4.218397 7.165716 2.938474 4.278411 17 C 1.718345 6.333314 9.531196 4.985967 5.954288 18 C 2.539999 6.338485 8.788805 4.082572 5.355805 19 C 8.187284 11.551206 12.265528 7.975704 9.148864 20 C 3.984752 7.620252 9.489282 4.755731 6.054800 21 C 4.699585 8.700384 10.838915 6.071737 7.039231 22 C 6.072198 9.922828 11.636528 6.956077 7.941037 23 C 6.758094 10.190818 11.222214 6.759760 7.983310 24 C 6.291535 9.291907 9.925539 5.608974 7.130454 25 C 4.977337 7.977223 8.987638 4.475249 6.116988 26 C 5.273803 2.369921 3.620821 2.360742 3.012524 27 C 6.427629 3.618378 2.346115 2.654658 3.657126 28 C 7.590390 4.070221 1.346432 4.037484 4.668449 29 C 7.836250 3.613972 2.350146 4.948672 5.138939 30 C 6.924454 2.343768 3.605938 4.797342 4.699984 31 C 5.611094 1.356890 4.059933 3.683567 3.671850 32 H 8.044514 6.910659 6.815182 4.792795 3.126713 33 H 6.809672 3.411796 5.075058 4.314605 2.133282 34 H 4.117654 4.772267 5.745056 0.977366 3.241505 35 H 2.847758 2.278199 6.220963 3.355115 4.117049 36 H 2.453566 7.246605 10.609805 6.048827 6.882606 37 H 4.423286 8.706650 11.363199 6.571861 7.290594 38 H 6.768760 10.780699 12.682209 7.975341 8.786049 39 H 7.115192 9.734046 9.767971 5.796397 7.455870 40 H 4.919353 7.364941 7.983162 3.631319 5.625778 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867842 4.502923 2.591051 5.991665 6.106273 43 H 7.360831 2.554630 4.506213 5.763783 5.426087 44 H 4.183540 2.295839 6.145149 3.359359 2.073678 45 H 3.538831 3.824914 6.766916 2.721657 2.044320 46 H 4.193394 4.642260 5.468428 2.623612 5.181677 47 H 3.433314 4.387885 6.569903 3.940019 5.961189 48 H 4.592839 3.471629 4.882133 3.367367 5.264874 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447028 6.433742 0.000000 9 N 9.150266 11.239110 7.628151 0.000000 10 C 1.317543 1.358377 5.740547 9.923046 0.000000 11 C 2.200591 1.319582 5.666430 11.312847 2.087823 12 C 2.440102 3.603158 3.364676 10.016987 3.477428 13 C 3.301030 4.419549 2.966886 9.999302 4.297001 14 C 4.615758 5.900845 2.476368 10.045216 5.734267 15 C 5.743699 6.938862 3.180584 10.374894 6.789089 16 C 4.730721 6.443263 1.300711 8.885527 6.000405 17 C 6.070665 8.069044 2.302828 7.749366 7.382754 18 C 5.265920 7.383788 1.381671 6.857002 6.569249 19 C 8.226101 10.372528 6.488060 1.157424 9.084142 20 C 5.639437 7.872947 2.467409 5.383526 6.861116 21 C 6.543091 8.787649 3.729531 4.825835 7.719345 22 C 7.257057 9.502069 4.874449 3.505135 8.325886 23 C 7.175803 9.386496 5.086507 2.591364 8.153910 24 C 6.359746 8.533473 4.254309 3.505570 7.342264 25 C 5.539092 7.738038 2.876188 4.826946 6.654996 26 C 4.021810 4.375266 4.426471 11.336547 4.656889 27 C 4.393929 4.490318 5.187808 11.513520 4.782477 28 C 5.474316 5.062745 6.533736 12.828741 5.625680 29 C 6.164395 5.512904 7.204707 13.912292 6.295248 30 C 5.905923 5.415599 6.681761 13.775862 6.200059 31 C 4.901806 4.864585 5.356418 12.552740 5.428513 32 H 2.098323 2.151024 6.363285 9.627733 1.081073 33 H 3.229524 2.146008 6.160052 12.258381 3.146860 34 H 3.252128 5.042253 1.918609 8.150418 4.395644 35 H 5.092257 6.131161 3.316607 10.936793 6.147736 36 H 6.945713 8.963591 3.345303 7.701513 8.242251 37 H 6.913895 9.108378 4.065494 5.629633 8.113042 38 H 8.084655 10.307625 5.830564 3.487448 9.120521 39 H 6.615029 8.680676 4.894463 3.488268 7.478916 40 H 5.133447 7.230729 2.532495 5.639868 6.228279 41 H 4.189778 4.565167 4.939095 10.715160 4.592509 42 H 7.109665 6.236688 8.277314 14.914498 7.118064 43 H 6.699441 6.080256 7.437633 14.682636 6.964977 44 H 3.266322 3.954848 4.073387 10.943944 4.121132 45 H 2.528034 4.182864 2.756392 9.188510 3.751830 46 H 5.641809 6.970849 3.005505 9.657367 6.672811 47 H 6.642234 7.926484 3.474458 10.554669 7.748799 48 H 6.090234 6.952529 4.187061 11.338877 6.994679 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391504 1.551704 0.000000 14 C 4.799095 2.544343 1.563211 0.000000 15 C 5.898156 3.918801 2.562607 1.535154 0.000000 16 C 5.462902 2.976896 2.526363 1.506948 2.481668 17 C 7.239491 4.809305 4.825177 3.916770 4.664923 18 C 6.687081 4.391054 4.274783 3.672812 4.350942 19 C 10.359490 8.947354 8.921842 8.919599 9.278025 20 C 7.392627 5.362198 5.284578 4.937099 5.489401 21 C 8.369178 6.395322 6.521591 6.142876 6.775360 22 C 9.241728 7.469136 7.585665 7.340094 7.892974 23 C 9.243399 7.657792 7.619670 7.538488 7.943006 24 C 8.369112 6.821589 6.595818 6.599884 6.886319 25 C 7.401387 5.630739 5.344797 5.240324 5.575426 26 C 3.313419 2.515639 1.525462 2.537343 2.997906 27 C 3.740103 3.584094 2.536407 3.621032 3.662575 28 C 4.397375 4.719193 3.806082 4.763613 4.651694 29 C 4.696384 5.076713 4.348454 5.118537 5.091569 30 C 4.358248 4.386369 3.844265 4.417069 4.633860 31 C 3.668100 3.103795 2.557271 3.122690 3.614673 32 H 3.131557 4.464275 5.221893 6.638349 7.639454 33 H 1.080373 2.860421 3.598916 4.874856 5.922950 34 H 4.404427 2.664623 1.930537 2.481077 3.076195 35 H 4.909199 2.737897 2.163811 1.091708 2.153264 36 H 8.162321 5.770451 5.884720 4.952553 5.661426 37 H 8.609431 6.547567 6.810300 6.305181 7.047565 38 H 10.073380 8.327016 8.544628 8.268864 8.870010 39 H 8.619376 7.278143 6.937776 7.076268 7.229422 40 H 6.861594 5.149916 4.633815 4.619388 4.805018 41 H 4.036866 3.830740 2.733548 3.865123 3.816583 42 H 5.526397 6.123676 5.431264 6.168390 6.054333 43 H 4.998205 5.062706 4.689753 5.088637 5.344587 44 H 2.719639 1.089644 2.184943 2.812694 4.224810 45 H 3.297447 1.089273 2.176718 2.737928 4.183662 46 H 6.080904 4.222875 2.784296 2.169418 1.091289 47 H 6.848288 4.710609 3.511981 2.171149 1.091836 48 H 5.884173 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500913 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542485 4.933606 3.763208 2.452063 2.418972 25 C 4.161136 3.753895 2.487174 3.717287 1.398358 26 C 3.869689 6.254428 5.761673 10.287680 6.766970 27 C 4.877199 7.243034 6.561263 10.529258 7.377174 28 C 6.126729 8.530429 7.909933 11.864799 8.754476 29 C 6.576021 8.989378 8.553696 12.909106 9.548787 30 C 5.870223 8.219315 7.962841 12.722164 9.092854 31 C 4.531566 6.861893 6.611890 11.478681 7.764395 32 H 6.787031 7.986841 7.085045 8.883125 7.166481 33 H 5.739713 7.646881 7.230622 11.274830 8.085916 34 H 2.439526 4.188746 3.174143 7.093997 3.779772 35 H 2.120371 4.267241 4.332029 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644080 2.673057 3.401434 39 H 6.184584 5.870658 4.631904 2.673274 3.401518 40 H 3.784776 4.022190 2.686915 4.590047 2.148123 41 H 4.899597 7.145154 6.289959 9.773809 6.919517 42 H 7.639159 10.054637 9.629207 13.927017 10.618564 43 H 6.511069 8.775836 8.659599 13.610891 9.864584 44 H 3.387182 5.160366 5.010100 9.858268 6.122574 45 H 2.569930 3.956516 3.547400 8.105373 4.479169 46 H 2.769313 4.791206 4.198051 8.597447 5.102125 47 H 2.685090 4.464664 4.392281 9.448383 5.588362 48 H 3.436944 5.698700 5.407169 10.257783 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070345 9.025219 7.924640 6.718106 27 C 8.701719 9.608510 9.365055 8.151013 7.068812 28 C 10.081819 10.989898 10.723903 9.488887 8.429768 29 C 10.838662 11.845694 11.705917 10.526266 9.386614 30 C 10.316413 11.422371 11.444660 10.359954 9.132592 31 C 8.962950 10.091704 10.173513 9.140092 7.882067 32 H 7.934858 8.373488 8.096490 7.338405 6.842573 33 H 9.088282 10.046617 10.107671 9.217876 8.169297 34 H 5.104238 5.995063 5.838657 4.726264 3.538414 35 H 6.797001 8.065394 8.393760 7.543024 6.170855 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262971 9.055516 8.680454 7.413499 6.432198 42 H 11.915360 12.911646 12.743470 11.543382 10.425193 43 H 11.040861 12.198900 12.304743 11.266697 10.006841 44 H 7.076360 8.228540 8.539503 7.771670 6.543246 45 H 5.409792 6.502840 6.797627 6.086057 4.904892 46 H 6.455237 7.445016 7.325387 6.172414 4.940701 47 H 6.782794 7.941783 8.097642 7.136126 5.821999 48 H 7.837335 8.942453 8.944978 7.838089 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625079 5.611919 6.428178 7.187787 7.199014 33 H 3.166858 3.691542 4.096214 4.084675 3.606282 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762825 4.037549 4.989296 5.046455 4.094403 36 H 7.309001 8.318705 9.600882 10.029844 9.215976 37 H 8.331254 9.142029 10.507919 11.150862 10.504449 38 H 10.045615 10.629542 12.012687 12.838458 12.368649 39 H 8.148538 8.190932 9.476233 10.606163 10.581246 40 H 5.904590 6.138636 7.477511 8.484025 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988569 4.921031 4.976218 4.040806 45 H 3.461033 4.488507 5.708021 6.129329 5.423657 46 H 3.319619 3.649001 4.727616 5.433272 5.217073 47 H 4.007772 4.724211 5.633690 5.956779 5.404698 48 H 2.671908 3.194787 3.927235 4.236242 3.849930 31 32 33 34 35 31 C 0.000000 32 H 6.465184 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434503 5.026248 4.983521 0.000000 35 H 2.828099 7.126635 4.779198 3.483165 0.000000 36 H 7.861210 8.797978 8.573868 5.229436 5.211596 37 H 9.129048 8.395966 9.261334 5.631990 6.806408 38 H 11.022542 9.126222 10.880899 7.017253 8.931428 39 H 9.437228 7.384839 9.494935 5.012481 8.081794 40 H 7.130512 6.481859 7.592175 2.756282 5.633060 41 H 3.363428 5.278328 4.255363 3.182954 4.521415 42 H 3.383810 7.965908 4.849014 6.933384 6.052606 43 H 2.132516 7.984691 4.102608 6.554030 4.562914 44 H 2.800501 5.158915 2.676948 3.644980 2.560716 45 H 4.099157 4.603023 3.783545 2.559560 3.028944 46 H 4.242046 7.415976 6.260333 2.653099 3.060131 47 H 4.428565 8.596699 6.840270 3.880981 2.513989 48 H 3.069152 7.887777 5.750810 3.754163 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470143 0.000000 41 H 8.221102 8.814549 10.098913 7.350796 5.456059 42 H 11.091105 12.233113 13.909604 11.582255 9.502338 43 H 9.723658 11.145099 13.113315 11.540804 9.239049 44 H 6.056023 7.086913 9.032293 8.286602 6.107793 45 H 4.864978 5.513094 7.318604 6.655918 4.598910 46 H 5.798731 6.885361 8.468947 6.399717 4.061993 47 H 5.351603 6.963105 8.869846 7.555846 5.164789 48 H 6.691853 8.110830 9.929639 8.105740 5.719976 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479365 5.975344 4.514468 0.000000 45 H 4.571333 7.187099 6.069805 1.770076 0.000000 46 H 3.490854 6.386939 6.050400 4.763261 4.411898 47 H 4.893539 6.869833 5.982836 4.908574 4.829296 48 H 3.558079 5.131258 4.544430 4.417567 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298756 0.0724523 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4458175278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000000 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3125 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1352 734. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000030 0.000000765 0.000000307 2 9 0.000000379 0.000001148 0.000000692 3 9 -0.000000398 0.000000373 -0.000000102 4 8 -0.000000146 -0.000000060 -0.000000094 5 7 0.000000758 -0.000000235 0.000000423 6 7 0.000000675 -0.000000571 0.000000142 7 7 0.000001199 -0.000000515 0.000000456 8 7 -0.000000217 0.000000067 -0.000000089 9 7 -0.000000374 -0.000002189 -0.000001081 10 6 0.000000957 -0.000000816 0.000000228 11 6 0.000000887 -0.000000183 0.000000561 12 6 0.000000531 0.000000260 0.000000466 13 6 0.000000052 0.000000362 0.000000183 14 6 -0.000000199 0.000000716 0.000000175 15 6 -0.000000620 0.000000897 -0.000000016 16 6 -0.000000094 0.000000454 0.000000120 17 6 -0.000000135 0.000000251 0.000000051 18 6 -0.000000138 -0.000000036 -0.000000188 19 6 -0.000000705 -0.000001643 -0.000001239 20 6 -0.000000233 -0.000000508 -0.000000347 21 6 -0.000000100 -0.000000732 -0.000000270 22 6 -0.000000019 -0.000001191 -0.000000584 23 6 -0.000000248 -0.000001414 -0.000000705 24 6 -0.000000498 -0.000001172 -0.000000607 25 6 -0.000000363 -0.000000759 -0.000000588 26 6 -0.000000003 0.000000573 0.000000214 27 6 -0.000000190 0.000000373 0.000000038 28 6 -0.000000222 0.000000570 0.000000115 29 6 -0.000000067 0.000000966 0.000000345 30 6 0.000000144 0.000001152 0.000000572 31 6 0.000000163 0.000000926 0.000000478 32 1 0.000001031 -0.000001169 0.000000149 33 1 0.000000949 0.000000199 0.000000602 34 1 -0.000000217 -0.000000153 -0.000000184 35 1 -0.000000049 0.000000941 0.000000338 36 1 -0.000000042 0.000000258 0.000000089 37 1 0.000000066 -0.000000529 -0.000000148 38 1 -0.000000057 -0.000001262 -0.000000544 39 1 -0.000000663 -0.000001336 -0.000000973 40 1 -0.000000541 -0.000000603 -0.000000593 41 1 -0.000000329 0.000000066 -0.000000172 42 1 -0.000000087 0.000001105 0.000000395 43 1 0.000000268 0.000001459 0.000000757 44 1 0.000000649 0.000000452 0.000000579 45 1 0.000000535 0.000000079 0.000000349 46 1 -0.000000791 0.000000547 -0.000000249 47 1 -0.000000796 0.000001079 -0.000000058 48 1 -0.000000673 0.000001040 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002189 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 0.000000409 RMS 0.000000080 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= 1.64D-11 DEPred=-2.63D-11 R=-6.22D-01 Trust test=-6.22D-01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00289 0.00320 0.00374 0.00452 0.00625 Eigenvalues --- 0.00871 0.01030 0.01275 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02095 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02303 0.02331 0.02350 0.02483 Eigenvalues --- 0.02524 0.02877 0.03166 0.03357 0.04404 Eigenvalues --- 0.04771 0.04827 0.05216 0.05440 0.05543 Eigenvalues --- 0.05613 0.05992 0.06664 0.07097 0.07445 Eigenvalues --- 0.07739 0.08407 0.08554 0.09597 0.12777 Eigenvalues --- 0.15358 0.15532 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16118 0.16238 0.17309 0.17913 Eigenvalues --- 0.18879 0.19414 0.21525 0.22023 0.22098 Eigenvalues --- 0.22743 0.23059 0.23220 0.23397 0.23735 Eigenvalues --- 0.24121 0.24542 0.24790 0.24999 0.25037 Eigenvalues --- 0.25100 0.25329 0.25799 0.26641 0.27002 Eigenvalues --- 0.28340 0.29341 0.29480 0.30395 0.31110 Eigenvalues --- 0.33041 0.33461 0.33672 0.34528 0.34659 Eigenvalues --- 0.34700 0.34927 0.34983 0.35187 0.35489 Eigenvalues --- 0.35536 0.35573 0.35602 0.35626 0.35724 Eigenvalues --- 0.35936 0.36008 0.36119 0.36221 0.37403 Eigenvalues --- 0.39119 0.40574 0.41111 0.42767 0.42961 Eigenvalues --- 0.43422 0.45236 0.45992 0.46113 0.46703 Eigenvalues --- 0.47175 0.47345 0.47466 0.47888 0.48123 Eigenvalues --- 0.48614 0.48811 0.50152 0.51450 0.52598 Eigenvalues --- 0.52973 0.53432 0.54422 0.55910 0.59966 Eigenvalues --- 0.65031 0.66687 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.28857619D-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= 2.88712015D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84696 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 0.00000 0.00000 -0.00000 -0.00000 1.92689 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14217 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15731 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27259 0.00000 0.00000 -0.00001 -0.00001 1.27258 D6 -0.83469 -0.00000 0.00000 -0.00001 -0.00001 -0.83470 D7 -2.93360 0.00000 0.00000 -0.00001 -0.00001 -2.93361 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00001 -0.00001 3.11842 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 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0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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=-3.178934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978226 7.926376 6.673962 2 9 0 -1.988319 10.819646 2.821646 3 9 0 2.368658 9.374702 -0.053939 4 8 0 1.084343 8.418102 4.470986 5 7 0 1.125724 11.198058 5.088927 6 7 0 2.144357 10.918907 5.933770 7 7 0 2.700578 12.625030 4.565933 8 7 0 -0.492542 7.381498 6.490042 9 7 0 3.769678 4.254692 11.989610 10 6 0 3.060474 11.797880 5.581554 11 6 0 1.478482 12.214544 4.284366 12 6 0 -0.101713 10.427983 5.116298 13 6 0 -0.055016 9.191336 4.180184 14 6 0 -1.351377 8.339610 4.374190 15 6 0 -1.369607 7.118418 3.444106 16 6 0 -1.478649 7.879725 5.803595 17 6 0 -2.193981 7.228379 8.034281 18 6 0 -0.874677 7.012484 7.765510 19 6 0 2.985542 4.722361 11.278241 20 6 0 0.120903 6.429466 8.682172 21 6 0 -0.114507 6.371019 10.060119 22 6 0 0.818249 5.809735 10.914030 23 6 0 2.013902 5.301575 10.396986 24 6 0 2.264357 5.361501 9.023468 25 6 0 1.322329 5.921961 8.177773 26 6 0 0.070360 9.649153 2.730454 27 6 0 1.179515 9.294240 1.966883 28 6 0 1.284272 9.733442 0.659007 29 6 0 0.321833 10.524100 0.058197 30 6 0 -0.789956 10.885391 0.808476 31 6 0 -0.892055 10.445717 2.114868 32 1 0 4.019583 11.849372 6.077715 33 1 0 0.822219 12.620241 3.528103 34 1 0 0.911344 7.972162 5.323308 35 1 0 -2.207671 8.975412 4.141076 36 1 0 -2.744263 7.002496 8.934866 37 1 0 -1.027583 6.781726 10.475303 38 1 0 0.628918 5.770550 11.980278 39 1 0 3.191559 4.967262 8.624193 40 1 0 1.510995 5.963004 7.112303 41 1 0 1.954229 8.676484 2.399694 42 1 0 0.442357 10.846421 -0.968791 43 1 0 -1.578161 11.502514 0.394385 44 1 0 -0.929878 11.080894 4.842122 45 1 0 -0.239442 10.104759 6.147352 46 1 0 -0.487811 6.499169 3.616957 47 1 0 -2.260885 6.515016 3.627506 48 1 0 -1.377799 7.428496 2.397895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918461 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647512 4.234263 4.799947 0.000000 5 N 5.482577 3.870532 5.596301 2.848108 0.000000 6 N 5.978627 5.174377 6.187693 3.085027 1.352516 7 N 7.666156 5.318618 5.658447 4.507712 2.188592 8 N 2.551342 5.245507 7.415054 2.763640 4.375847 9 N 9.341927 12.661150 13.161476 9.004151 10.140032 10 C 7.255880 5.836466 6.173264 4.069564 2.084640 11 C 6.630294 4.012978 5.260989 3.821406 1.343503 12 C 4.118092 2.996349 5.826104 2.421318 1.449264 13 C 4.045270 2.869613 4.882174 1.407336 2.499379 14 C 2.847166 2.994439 5.875236 2.438906 3.849364 15 C 3.697623 3.803860 5.594798 2.960664 5.057230 16 C 1.734487 4.218403 7.165713 2.938474 4.278416 17 C 1.718345 6.333329 9.531195 4.985973 5.954318 18 C 2.539999 6.338491 8.788804 4.082574 5.355812 19 C 8.187285 11.551198 12.265526 7.975700 9.148835 20 C 3.984752 7.620253 9.489281 4.755731 6.054795 21 C 4.699584 8.700399 10.838930 6.071755 7.039263 22 C 6.072197 9.922837 11.636542 6.956091 7.941057 23 C 6.758095 10.190813 11.222213 6.759757 7.983287 24 C 6.291537 9.291889 9.925522 5.608952 7.130392 25 C 4.977339 7.977206 8.987620 4.475225 6.116929 26 C 5.273812 2.369921 3.620821 2.360741 3.012524 27 C 6.427632 3.618378 2.346115 2.654657 3.657127 28 C 7.590392 4.070221 1.346432 4.037483 4.668450 29 C 7.836255 3.613972 2.350146 4.948671 5.138940 30 C 6.924465 2.343768 3.605938 4.797342 4.699984 31 C 5.611107 1.356890 4.059932 3.683566 3.671849 32 H 8.044547 6.910659 6.815184 4.792789 3.126712 33 H 6.809712 3.411794 5.075039 4.314592 2.133282 34 H 4.117660 4.772266 5.745057 0.977366 3.241496 35 H 2.847760 2.278203 6.220963 3.355115 4.117050 36 H 2.453565 7.246623 10.609804 6.048834 6.882644 37 H 4.423282 8.706679 11.363226 6.571893 7.290662 38 H 6.768757 10.780716 12.682232 7.975363 8.786090 39 H 7.115195 9.734016 9.767941 5.796359 7.455775 40 H 4.919358 7.364911 7.983126 3.631267 5.625680 41 H 6.569714 4.507202 2.584488 2.261352 3.778456 42 H 8.867847 4.502923 2.591051 5.991665 6.106274 43 H 7.360844 2.554630 4.506214 5.763783 5.426087 44 H 4.183581 2.295837 6.145148 3.359359 2.073678 45 H 3.538871 3.824912 6.766918 2.721658 2.044320 46 H 4.193372 4.642259 5.468417 2.623612 5.181674 47 H 3.433280 4.387886 6.569895 3.940019 5.961188 48 H 4.592820 3.471627 4.882126 3.367369 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447014 6.433727 0.000000 9 N 9.150226 11.239062 7.628151 0.000000 10 C 1.317543 1.358377 5.740532 9.922996 0.000000 11 C 2.200591 1.319583 5.666417 11.312808 2.087823 12 C 2.440102 3.603158 3.364669 10.016966 3.477428 13 C 3.301031 4.419542 2.966882 9.999294 4.296997 14 C 4.615757 5.900841 2.476370 10.045217 5.734264 15 C 5.743700 6.938853 3.180594 10.374913 6.789084 16 C 4.730723 6.443265 1.300710 8.885527 6.000406 17 C 6.070693 8.069076 2.302828 7.749367 7.382784 18 C 5.265926 7.383794 1.381671 6.857002 6.569253 19 C 8.226065 10.372486 6.488060 1.157424 9.084098 20 C 5.639429 7.872939 2.467410 5.383526 6.861107 21 C 6.543126 8.787686 3.729534 4.825834 7.719383 22 C 7.257078 9.502091 4.874451 3.505135 8.325908 23 C 7.175774 9.386464 5.086507 2.591363 8.153876 24 C 6.359670 8.533391 4.254306 3.505570 7.342177 25 C 5.539020 7.737964 2.876185 4.826946 6.654918 26 C 4.021813 4.375258 4.426469 11.336541 4.656886 27 C 4.393934 4.490307 5.187806 11.513516 4.782475 28 C 5.474322 5.062734 6.533734 12.828738 5.625679 29 C 6.164400 5.512896 7.204706 13.912287 6.295247 30 C 5.905926 5.415594 6.681760 13.775856 6.200058 31 C 4.901808 4.864580 5.356417 12.552732 5.428512 32 H 2.098323 2.151024 6.363268 9.627675 1.081073 33 H 3.229524 2.146008 6.160041 12.258346 3.146860 34 H 3.252120 5.042237 1.918606 8.150414 4.395630 35 H 5.092256 6.131160 3.316606 10.936791 6.147736 36 H 6.945751 8.963635 3.345303 7.701515 8.242292 37 H 6.913970 9.108459 4.065501 5.629632 8.113124 38 H 8.084701 10.307676 5.830567 3.487447 9.120573 39 H 6.614913 8.680550 4.894459 3.488268 7.478782 40 H 5.133329 7.230609 2.532488 5.639867 6.228151 41 H 4.189785 4.565155 4.939092 10.715157 4.592507 42 H 7.109670 6.236681 8.277313 14.914494 7.118064 43 H 6.699442 6.080252 7.437633 14.682628 6.964976 44 H 3.266322 3.954851 4.073382 10.943924 4.121133 45 H 2.528033 4.182866 2.756384 9.188489 3.751830 46 H 5.641810 6.970836 3.005519 9.657392 6.672804 47 H 6.642234 7.926477 3.474470 10.554693 7.748795 48 H 6.090235 6.952519 4.187071 11.338897 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391498 1.551704 0.000000 14 C 4.799092 2.544344 1.563210 0.000000 15 C 5.898148 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976903 2.526365 1.506948 2.481666 17 C 7.239522 4.809332 4.825187 3.916769 4.664910 18 C 6.687088 4.391063 4.274786 3.672813 4.350943 19 C 10.359456 8.947335 8.921835 8.919601 9.278043 20 C 7.392621 5.362197 5.284578 4.937101 5.489408 21 C 8.369213 6.395349 6.521607 6.142881 6.775360 22 C 9.241749 7.469152 7.585677 7.340099 7.892979 23 C 9.243373 7.657778 7.619665 7.538491 7.943022 24 C 8.369044 6.821547 6.595796 6.599883 6.886344 25 C 7.401325 5.630698 5.344774 5.240322 5.575449 26 C 3.313410 2.515639 1.525462 2.537342 2.997903 27 C 3.740092 3.584095 2.536407 3.621030 3.662569 28 C 4.397365 4.719193 3.806082 4.763611 4.651688 29 C 4.696375 5.076713 4.348454 5.118537 5.091564 30 C 4.358241 4.386369 3.844265 4.417070 4.633856 31 C 3.668094 3.103794 2.557271 3.122690 3.614671 32 H 3.131557 4.464275 5.221890 6.638346 7.639450 33 H 1.080373 2.860421 3.598908 4.874851 5.922939 34 H 4.404413 2.664619 1.930536 2.481079 3.076202 35 H 4.909199 2.737897 2.163811 1.091708 2.153264 36 H 8.162363 5.770484 5.884732 4.952552 5.661409 37 H 8.609504 6.547622 6.810332 6.305190 7.047557 38 H 10.073425 8.327048 8.544648 8.268870 8.870010 39 H 8.619271 7.278079 6.937741 7.076264 7.229454 40 H 6.861490 5.149845 4.633772 4.619383 4.805052 41 H 4.036854 3.830742 2.733548 3.865120 3.816577 42 H 5.526389 6.123676 5.431264 6.168389 6.054327 43 H 4.998200 5.062705 4.689754 5.088638 5.344585 44 H 2.719642 1.089644 2.184943 2.812696 4.224811 45 H 3.297449 1.089273 2.176719 2.737929 4.183664 46 H 6.080893 4.222876 2.784295 2.169417 1.091289 47 H 6.848281 4.710610 3.511980 2.171149 1.091836 48 H 5.884163 4.244412 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500913 3.716477 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753899 2.487174 3.717286 1.398358 26 C 3.869690 6.254436 5.761676 10.287674 6.766970 27 C 4.877197 7.243036 6.561264 10.529255 7.377174 28 C 6.126727 8.530431 7.909933 11.864796 8.754476 29 C 6.576021 8.989383 8.553698 12.909102 9.548787 30 C 5.870225 8.219323 7.962845 12.722158 9.092855 31 C 4.531569 6.861903 6.611894 11.478675 7.764395 32 H 6.787031 7.986871 7.085049 8.883074 7.166470 33 H 5.739717 7.646913 7.230630 11.274800 8.085912 34 H 2.439526 4.188751 3.174146 7.093992 3.779772 35 H 2.120371 4.267242 4.332029 9.797807 5.703126 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742001 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644079 2.673056 3.401434 39 H 6.184581 5.870663 4.631904 2.673274 3.401518 40 H 3.784773 4.022197 2.686916 4.590046 2.148123 41 H 4.899594 7.145154 6.289959 9.773807 6.919516 42 H 7.639160 10.054641 9.629208 13.927013 10.618564 43 H 6.511072 8.775846 8.659604 13.610885 9.864585 44 H 3.387192 5.160398 5.010111 9.858250 6.122574 45 H 2.569938 3.956550 3.547411 8.105354 4.479168 46 H 2.769311 4.791192 4.198053 8.597471 5.102136 47 H 2.685087 4.464642 4.392280 9.448405 5.588370 48 H 3.436943 5.698689 5.407170 10.257801 6.537301 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031459 9.070357 9.025216 7.924621 6.718086 27 C 8.701735 9.608523 9.365053 8.150995 7.068792 28 C 10.081834 10.989911 10.723901 9.488869 8.429750 29 C 10.838677 11.845707 11.705914 10.526249 9.386597 30 C 10.316428 11.422382 11.444656 10.359936 9.132575 31 C 8.962966 10.091715 10.173508 9.140074 7.882048 32 H 7.934897 8.373511 8.096450 7.338308 6.842487 33 H 9.088315 10.046637 10.107648 9.217815 8.169241 34 H 5.104254 5.995075 5.838654 4.726244 3.538390 35 H 6.797004 8.065395 8.393758 7.543019 6.170850 36 H 2.929262 4.246323 5.260330 5.271336 4.275268 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388148 2.140540 1.082823 41 H 8.262987 9.055529 8.680453 7.413479 6.432177 42 H 11.915375 12.911658 12.743468 11.543365 10.425176 43 H 11.040876 12.198911 12.304739 11.266679 10.006825 44 H 7.076387 8.228556 8.539491 7.771632 6.543210 45 H 5.409822 6.502858 6.797613 6.086013 4.904849 46 H 6.455240 7.445024 7.325408 6.172445 4.940731 47 H 6.782786 7.941783 8.097661 7.136163 5.822034 48 H 7.837337 8.942459 8.944993 7.838112 6.554948 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625077 5.611918 6.428179 7.187788 7.199014 33 H 3.166844 3.691524 4.096195 4.084658 3.606269 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762826 4.037549 4.989297 5.046457 4.094406 36 H 7.309010 8.318708 9.600885 10.029849 9.215986 37 H 8.331284 9.142057 10.507947 11.150891 10.504478 38 H 10.045636 10.629564 12.012709 12.838479 12.368669 39 H 8.148505 8.190899 9.476201 10.606133 10.581216 40 H 5.904552 6.138596 7.477475 8.483992 8.322410 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740348 3.988568 4.921030 4.976217 4.040804 45 H 3.461033 4.488508 5.708022 6.129330 5.423656 46 H 3.319614 3.648992 4.727607 5.433265 5.217068 47 H 4.007770 4.724205 5.633683 5.956774 5.404696 48 H 2.671904 3.194781 3.927229 4.236236 3.849926 31 32 33 34 35 31 C 0.000000 32 H 6.465183 0.000000 33 H 3.108781 4.161478 0.000000 34 H 4.434502 5.026234 4.983507 0.000000 35 H 2.828102 7.126634 4.779199 3.483166 0.000000 36 H 7.861222 8.798018 8.573910 5.229442 5.211597 37 H 9.129078 8.396052 9.261404 5.632018 6.806415 38 H 11.022562 9.126277 10.880942 7.017272 8.931431 39 H 9.437196 7.384687 9.494840 5.012448 8.081787 40 H 7.130479 6.481722 7.592082 2.756230 5.633052 41 H 3.363428 5.278327 4.255346 3.182954 4.521414 42 H 3.383810 7.965909 4.848998 6.933385 6.052608 43 H 2.132516 7.984691 4.102599 6.554030 4.562918 44 H 2.800499 5.158916 2.676953 3.644977 2.560718 45 H 4.099156 4.603023 3.783548 2.559556 3.028943 46 H 4.242043 7.415970 6.260319 2.653108 3.060131 47 H 4.428564 8.596695 6.840262 3.880987 2.513988 48 H 3.069148 7.887773 5.750796 3.754171 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708565 2.455896 0.000000 39 H 6.282728 4.951772 4.298338 0.000000 40 H 4.744418 4.292372 4.950988 2.470142 0.000000 41 H 8.221103 8.814577 10.098935 7.350761 5.456016 42 H 11.091110 12.233141 13.909625 11.582225 9.502306 43 H 9.723670 11.145128 13.113334 11.540774 9.239019 44 H 6.056061 7.086968 9.032324 8.286543 6.107732 45 H 4.865018 5.513154 7.318637 6.655853 4.598837 46 H 5.798713 6.885354 8.468950 6.399758 4.062037 47 H 5.351575 6.963081 8.869837 7.555896 5.164844 48 H 6.691838 8.110825 9.929641 8.105769 5.720005 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479366 5.975342 4.514465 0.000000 45 H 4.571335 7.187099 6.069803 1.770075 0.000000 46 H 3.490844 6.386931 6.050396 4.763262 4.411901 47 H 4.893532 6.869827 5.982835 4.908576 4.829298 48 H 3.558074 5.131252 4.544426 4.417566 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298755 0.0724525 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4461256712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2615 2497. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000128 0.000000784 0.000000267 2 9 0.000000389 0.000001084 0.000000720 3 9 -0.000000448 0.000000414 -0.000000050 4 8 -0.000000157 -0.000000071 -0.000000001 5 7 0.000000795 -0.000000085 0.000000258 6 7 0.000000887 -0.000000790 0.000000118 7 7 0.000000882 -0.000000606 0.000000437 8 7 -0.000000184 -0.000000128 -0.000000025 9 7 -0.000000480 -0.000002175 -0.000001182 10 6 0.000000972 -0.000000733 0.000000432 11 6 0.000001019 0.000000093 0.000000496 12 6 0.000000350 0.000000071 0.000000425 13 6 0.000000175 0.000000376 0.000000188 14 6 -0.000000201 0.000000673 0.000000252 15 6 -0.000000620 0.000000882 -0.000000020 16 6 -0.000000473 0.000000504 -0.000000061 17 6 -0.000000107 0.000000368 0.000000069 18 6 -0.000000150 -0.000000073 -0.000000151 19 6 -0.000000368 -0.000001806 -0.000000897 20 6 -0.000000196 -0.000000486 -0.000000300 21 6 -0.000000111 -0.000000682 -0.000000347 22 6 -0.000000125 -0.000001076 -0.000000514 23 6 -0.000000360 -0.000001374 -0.000000783 24 6 -0.000000518 -0.000001234 -0.000000798 25 6 -0.000000392 -0.000000759 -0.000000620 26 6 -0.000000142 0.000000564 0.000000211 27 6 -0.000000126 0.000000378 -0.000000029 28 6 -0.000000111 0.000000563 0.000000061 29 6 -0.000000108 0.000000955 0.000000347 30 6 0.000000179 0.000001128 0.000000551 31 6 0.000000102 0.000000994 0.000000502 32 1 0.000001045 -0.000001170 0.000000146 33 1 0.000000971 0.000000162 0.000000693 34 1 -0.000000160 -0.000000105 -0.000000243 35 1 -0.000000032 0.000000998 0.000000344 36 1 0.000000005 0.000000327 0.000000091 37 1 0.000000130 -0.000000468 -0.000000159 38 1 0.000000003 -0.000001214 -0.000000510 39 1 -0.000000674 -0.000001430 -0.000000964 40 1 -0.000000590 -0.000000667 -0.000000567 41 1 -0.000000309 0.000000087 -0.000000158 42 1 -0.000000083 0.000001106 0.000000408 43 1 0.000000266 0.000001435 0.000000761 44 1 0.000000666 0.000000488 0.000000569 45 1 0.000000543 0.000000041 0.000000368 46 1 -0.000000807 0.000000541 -0.000000276 47 1 -0.000000801 0.000001073 -0.000000059 48 1 -0.000000675 0.000001038 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002175 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 0.000000455 RMS 0.000000089 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 90 144 DE= 8.32D-11 DEPred=-3.18D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00319 0.00370 0.00451 0.00590 Eigenvalues --- 0.00869 0.01030 0.01265 0.01574 0.01660 Eigenvalues --- 0.01851 0.01967 0.02095 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02302 0.02331 0.02350 0.02480 Eigenvalues --- 0.02524 0.02888 0.03158 0.03363 0.04405 Eigenvalues --- 0.04764 0.04826 0.05215 0.05440 0.05544 Eigenvalues --- 0.05613 0.05990 0.06664 0.07092 0.07467 Eigenvalues --- 0.07749 0.08415 0.08567 0.09596 0.12781 Eigenvalues --- 0.15359 0.15546 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16025 0.16120 0.16238 0.17310 0.17915 Eigenvalues --- 0.18870 0.19412 0.21504 0.22023 0.22101 Eigenvalues --- 0.22713 0.23050 0.23219 0.23399 0.23734 Eigenvalues --- 0.24122 0.24537 0.24785 0.24999 0.25037 Eigenvalues --- 0.25095 0.25327 0.25799 0.26659 0.26995 Eigenvalues --- 0.28341 0.29347 0.29479 0.30395 0.31133 Eigenvalues --- 0.33041 0.33505 0.33674 0.34528 0.34659 Eigenvalues --- 0.34701 0.34934 0.34983 0.35202 0.35489 Eigenvalues --- 0.35537 0.35573 0.35603 0.35628 0.35726 Eigenvalues --- 0.35942 0.36009 0.36122 0.36221 0.37402 Eigenvalues --- 0.39177 0.40579 0.41094 0.42765 0.42973 Eigenvalues --- 0.43424 0.45222 0.46022 0.46113 0.46703 Eigenvalues --- 0.47181 0.47355 0.47465 0.47888 0.48137 Eigenvalues --- 0.48614 0.48826 0.50237 0.51457 0.52618 Eigenvalues --- 0.52991 0.53483 0.54484 0.55914 0.59962 Eigenvalues --- 0.65124 0.66691 1.31025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.80768661D-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= 2.87936415D-03 Quartic linear search produced a step of -0.88272. Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84696 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.272947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978206 7.926432 6.673980 2 9 0 -1.988324 10.819626 2.821634 3 9 0 2.368678 9.374713 -0.053929 4 8 0 1.084355 8.418120 4.470997 5 7 0 1.125703 11.198083 5.088920 6 7 0 2.144343 10.918944 5.933759 7 7 0 2.700530 12.625086 4.565931 8 7 0 -0.492538 7.381487 6.490041 9 7 0 3.769655 4.254614 11.989592 10 6 0 3.060443 11.797936 5.581545 11 6 0 1.478440 12.214581 4.284365 12 6 0 -0.101724 10.427992 5.116295 13 6 0 -0.055011 9.191341 4.180186 14 6 0 -1.351364 8.339603 4.374190 15 6 0 -1.369571 7.118401 3.444118 16 6 0 -1.478640 7.879731 5.803599 17 6 0 -2.193965 7.228429 8.034299 18 6 0 -0.874669 7.012497 7.765516 19 6 0 2.985523 4.722299 11.278227 20 6 0 0.120904 6.429461 8.682174 21 6 0 -0.114481 6.371058 10.060127 22 6 0 0.818269 5.809756 10.914033 23 6 0 2.013891 5.301533 10.396978 24 6 0 2.264321 5.361416 9.023453 25 6 0 1.322300 5.921895 8.177764 26 6 0 0.070366 9.649152 2.730454 27 6 0 1.179529 9.294247 1.966889 28 6 0 1.284286 9.733444 0.659012 29 6 0 0.321840 10.524089 0.058195 30 6 0 -0.789955 10.885372 0.808468 31 6 0 -0.892055 10.445704 2.114861 32 1 0 4.019553 11.849441 6.077704 33 1 0 0.822168 12.620270 3.528106 34 1 0 0.911351 7.972169 5.323314 35 1 0 -2.207664 8.975392 4.141062 36 1 0 -2.744244 7.002568 8.934892 37 1 0 -1.027531 6.781814 10.475319 38 1 0 0.628958 5.770604 11.980286 39 1 0 3.191498 4.967129 8.624169 40 1 0 1.510947 5.962905 7.112288 41 1 0 1.954248 8.676502 2.399707 42 1 0 0.442364 10.846406 -0.968795 43 1 0 -1.578166 11.502484 0.394370 44 1 0 -0.929898 11.080891 4.842115 45 1 0 -0.239449 10.104771 6.147350 46 1 0 -0.487770 6.499163 3.616984 47 1 0 -2.260844 6.514991 3.627514 48 1 0 -1.377755 7.428469 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918436 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647504 4.234263 4.799949 0.000000 5 N 5.482535 3.870527 5.596299 2.848110 0.000000 6 N 5.978593 5.174371 6.187679 3.085024 1.352515 7 N 7.666112 5.318610 5.658458 4.507727 2.188592 8 N 2.551342 5.245511 7.415056 2.763646 4.375871 9 N 9.341927 12.661167 13.161479 9.004159 10.140094 10 C 7.255842 5.836459 6.173258 4.069570 2.084640 11 C 6.630247 4.012970 5.261004 3.821420 1.343503 12 C 4.118050 2.996349 5.826104 2.421317 1.449264 13 C 4.045254 2.869613 4.882174 1.407336 2.499379 14 C 2.847167 2.994439 5.875236 2.438906 3.849365 15 C 3.697652 3.803867 5.594800 2.960658 5.057229 16 C 1.734487 4.218397 7.165714 2.938474 4.278414 17 C 1.718345 6.333314 9.531195 4.985967 5.954293 18 C 2.539999 6.338488 8.788805 4.082573 5.355818 19 C 8.187284 11.551213 12.265529 7.975708 9.148892 20 C 3.984752 7.620257 9.489282 4.755734 6.054820 21 C 4.699585 8.700392 10.838918 6.071741 7.039256 22 C 6.072198 9.922836 11.636532 6.956082 7.941065 23 C 6.758094 10.190825 11.222215 6.759763 7.983336 24 C 6.291536 9.291911 9.925538 5.608976 7.130476 25 C 4.977337 7.977225 8.987637 4.475251 6.117006 26 C 5.273799 2.369921 3.620821 2.360742 3.012521 27 C 6.427627 3.618378 2.346115 2.654659 3.657125 28 C 7.590387 4.070221 1.346432 4.037485 4.668448 29 C 7.836246 3.613972 2.350146 4.948673 5.138936 30 C 6.924450 2.343768 3.605938 4.797342 4.699980 31 C 5.611089 1.356890 4.059932 3.683567 3.671845 32 H 8.044513 6.910651 6.815173 4.792793 3.126712 33 H 6.809662 3.411786 5.075067 4.314610 2.133282 34 H 4.117651 4.772266 5.745056 0.977366 3.241512 35 H 2.847758 2.278201 6.220958 3.355115 4.117053 36 H 2.453565 7.246603 10.609804 6.048827 6.882610 37 H 4.423286 8.706660 11.363204 6.571867 7.290620 38 H 6.768760 10.780709 12.682214 7.975346 8.786080 39 H 7.115192 9.734048 9.767968 5.796398 7.455889 40 H 4.919354 7.364940 7.983157 3.631319 5.625790 41 H 6.569713 4.507202 2.584488 2.261353 3.778455 42 H 8.867839 4.502923 2.591051 5.991666 6.106271 43 H 7.360826 2.554630 4.506214 5.763784 5.426082 44 H 4.183529 2.295837 6.145152 3.359359 2.073678 45 H 3.538826 3.824914 6.766917 2.721655 2.044320 46 H 4.193399 4.642267 5.468426 2.623606 5.181673 47 H 3.433326 4.387892 6.569894 3.940015 5.961188 48 H 4.592847 3.471640 4.882121 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447044 6.433756 0.000000 9 N 9.150303 11.239153 7.628150 0.000000 10 C 1.317543 1.358377 5.740563 9.923091 0.000000 11 C 2.200591 1.319583 5.666442 11.312880 2.087823 12 C 2.440102 3.603158 3.364685 10.017004 3.477428 13 C 3.301028 4.419548 2.966889 9.999307 4.296999 14 C 4.615758 5.900845 2.476368 10.045213 5.734267 15 C 5.743695 6.938859 3.180573 10.374875 6.789084 16 C 4.730725 6.443266 1.300711 8.885526 6.000409 17 C 6.070675 8.069050 2.302828 7.749366 7.382764 18 C 5.265938 7.383803 1.381671 6.857002 6.569267 19 C 8.226137 10.372569 6.488059 1.157424 9.084186 20 C 5.639464 7.872972 2.467409 5.383526 6.861145 21 C 6.543124 8.787681 3.729532 4.825834 7.719381 22 C 7.257094 9.502107 4.874449 3.505135 8.325928 23 C 7.175838 9.386534 5.086506 2.591363 8.153951 24 C 6.359774 8.533504 4.254307 3.505569 7.342298 25 C 5.539117 7.738063 2.876187 4.826946 6.655025 26 C 4.021805 4.375262 4.426473 11.336552 4.656882 27 C 4.393923 4.490317 5.187809 11.513523 4.782471 28 C 5.474309 5.062742 6.533736 12.828744 5.625673 29 C 6.164388 5.512898 7.204708 13.912296 6.295239 30 C 5.905916 5.415591 6.681762 13.775868 6.200050 31 C 4.901800 4.864577 5.356420 12.552746 5.428505 32 H 2.098323 2.151024 6.363302 9.627786 1.081073 33 H 3.229524 2.146008 6.160062 12.258410 3.146860 34 H 3.252137 5.042264 1.918610 8.150422 4.395654 35 H 5.092261 6.131162 3.316609 10.936796 6.147740 36 H 6.945724 8.963598 3.345303 7.701514 8.242261 37 H 6.913928 9.108410 4.065496 5.629632 8.113078 38 H 8.084695 10.307667 5.830565 3.487447 9.120567 39 H 6.615054 8.680706 4.894461 3.488268 7.478948 40 H 5.133463 7.230747 2.532492 5.639868 6.228298 41 H 4.189774 4.565170 4.939095 10.715162 4.592506 42 H 7.109658 6.236682 8.277315 14.914502 7.118055 43 H 6.699434 6.080246 7.437635 14.682641 6.964967 44 H 3.266323 3.954848 4.073394 10.943960 4.121132 45 H 2.528036 4.182864 2.756405 9.188527 3.751831 46 H 5.641802 6.970845 3.005491 9.657340 6.672804 47 H 6.642232 7.926482 3.474447 10.554646 7.748797 48 H 6.090227 6.952523 4.187053 11.338856 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799095 2.544344 1.563211 0.000000 15 C 5.898155 3.918801 2.562605 1.535154 0.000000 16 C 5.462903 2.976897 2.526363 1.506948 2.481667 17 C 7.239494 4.809306 4.825177 3.916770 4.664922 18 C 6.687093 4.391062 4.274786 3.672811 4.350934 19 C 10.359522 8.947370 8.921847 8.919597 9.278007 20 C 7.392648 5.362211 5.284583 4.937098 5.489388 21 C 8.369205 6.395338 6.521598 6.142877 6.775348 22 C 9.241759 7.469154 7.585672 7.340094 7.892960 23 C 9.243429 7.657808 7.619676 7.538487 7.942989 24 C 8.369136 6.821601 6.595821 6.599881 6.886301 25 C 7.401407 5.630750 5.344800 5.240321 5.575410 26 C 3.313417 2.515639 1.525462 2.537342 2.997905 27 C 3.740105 3.584095 2.536407 3.621030 3.662570 28 C 4.397377 4.719194 3.806082 4.763611 4.651690 29 C 4.696382 5.076713 4.348454 5.118536 5.091568 30 C 4.358242 4.386369 3.844265 4.417069 4.633862 31 C 3.668095 3.103794 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221890 6.638349 7.639448 33 H 1.080373 2.860420 3.598917 4.874855 5.922950 34 H 4.404436 2.664627 1.930537 2.481073 3.076183 35 H 4.909200 2.737903 2.163812 1.091708 2.153264 36 H 8.162324 5.770452 5.884719 4.952553 5.661425 37 H 8.609457 6.547585 6.810309 6.305184 7.047557 38 H 10.073413 8.327036 8.544636 8.268865 8.869996 39 H 8.619398 7.278153 6.937778 7.076263 7.229402 40 H 6.861607 5.149921 4.633815 4.619383 4.805000 41 H 4.036871 3.830742 2.733548 3.865120 3.816575 42 H 5.526395 6.123677 5.431264 6.168388 6.054331 43 H 4.998197 5.062705 4.689753 5.088636 5.344591 44 H 2.719637 1.089644 2.184943 2.812694 4.224812 45 H 3.297447 1.089273 2.176719 2.737932 4.183663 46 H 6.080903 4.222873 2.784295 2.169418 1.091289 47 H 6.848286 4.710610 3.511979 2.171149 1.091836 48 H 5.884170 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254428 5.761675 10.287684 6.766974 27 C 4.877198 7.243033 6.561264 10.529261 7.377176 28 C 6.126727 8.530428 7.909933 11.864801 8.754478 29 C 6.576019 8.989377 8.553697 12.909109 9.548789 30 C 5.870221 8.219314 7.962843 12.722168 9.092857 31 C 4.531565 6.861893 6.611892 11.478686 7.764398 32 H 6.787036 7.986854 7.085066 8.883176 7.166513 33 H 5.739712 7.646881 7.230631 11.274858 8.085933 34 H 2.439524 4.188745 3.174145 7.094000 3.779775 35 H 2.120372 4.267243 4.332032 9.797812 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590046 2.148123 41 H 4.899596 7.145154 6.289960 9.773811 6.919518 42 H 7.639158 10.054635 9.629207 13.927020 10.618565 43 H 6.511067 8.775834 8.659601 13.610896 9.864588 44 H 3.387181 5.160365 5.010105 9.858283 6.122584 45 H 2.569934 3.956520 3.547411 8.105390 4.479184 46 H 2.769310 4.791201 4.198038 8.597421 5.102106 47 H 2.685089 4.464664 4.392272 9.448361 5.588347 48 H 3.436943 5.698699 5.407162 10.257763 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384460 0.000000 26 C 8.031449 9.070352 9.025224 7.924642 6.718107 27 C 8.701724 9.608515 9.365058 8.151014 7.068812 28 C 10.081823 10.989903 10.723905 9.488887 8.429768 29 C 10.838667 11.845700 11.705920 10.526267 9.386614 30 C 10.316419 11.422378 11.444664 10.359956 9.132593 31 C 8.962957 10.091711 10.173518 9.140095 7.882068 32 H 7.934899 8.373536 8.096537 7.338444 6.842604 33 H 9.088304 10.046643 10.107696 9.217897 8.169314 34 H 5.104243 5.995068 5.838661 4.726267 3.538416 35 H 6.797007 8.065399 8.393762 7.543024 6.170855 36 H 2.929268 4.246328 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262975 9.055520 8.680456 7.413499 6.432197 42 H 11.915366 12.911651 12.743473 11.543382 10.425192 43 H 11.040868 12.198908 12.304748 11.266698 10.006842 44 H 7.076375 8.228556 8.539518 7.771680 6.543255 45 H 5.409811 6.502860 6.797645 6.086070 4.904905 46 H 6.455219 7.444994 7.325363 6.172388 4.940678 47 H 6.782780 7.941766 8.097622 7.136106 5.821980 48 H 7.837324 8.942439 8.944960 7.838070 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625072 5.611911 6.428169 7.187777 7.199004 33 H 3.166859 3.691549 4.096220 4.084677 3.606279 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037545 4.989292 5.046451 4.094400 36 H 7.309000 8.318704 9.600881 10.029842 9.215974 37 H 8.331263 9.142035 10.507925 11.150870 10.504458 38 H 10.045623 10.629549 12.012693 12.838466 12.368658 39 H 8.148538 8.190931 9.476231 10.606161 10.581246 40 H 5.904588 6.138632 7.477507 8.484021 8.322439 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988571 4.921034 4.976221 4.040807 45 H 3.461033 4.488507 5.708021 6.129330 5.423657 46 H 3.319621 3.648999 4.727616 5.433275 5.217079 47 H 4.007771 4.724204 5.633684 5.956775 5.404699 48 H 2.671905 3.194777 3.927227 4.236239 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465175 0.000000 33 H 3.108787 4.161478 0.000000 34 H 4.434502 5.026257 4.983529 0.000000 35 H 2.828098 7.126639 4.779198 3.483164 0.000000 36 H 7.861208 8.797991 8.573867 5.229435 5.211598 37 H 9.129057 8.396007 9.261357 5.631995 6.806416 38 H 11.022551 9.126274 10.880929 7.017259 8.931434 39 H 9.437228 7.384875 9.494954 5.012483 8.081793 40 H 7.130510 6.481881 7.592186 2.756282 5.633056 41 H 3.363428 5.278323 4.255372 3.182954 4.521412 42 H 3.383810 7.965896 4.849017 6.933384 6.052601 43 H 2.132516 7.984680 4.102602 6.554029 4.562912 44 H 2.800501 5.158916 2.676946 3.644983 2.560721 45 H 4.099158 4.603024 3.783544 2.559564 3.028953 46 H 4.242051 7.415968 6.260334 2.653083 3.060131 47 H 4.428567 8.596696 6.840269 3.880970 2.513987 48 H 3.069156 7.887767 5.750810 3.754150 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292372 4.950988 2.470143 0.000000 41 H 8.221102 8.814554 10.098918 7.350794 5.456056 42 H 11.091103 12.233120 13.909611 11.582253 9.502334 43 H 9.723656 11.145108 13.113325 11.540803 9.239046 44 H 6.056021 7.086930 9.032312 8.286611 6.107797 45 H 4.864981 5.513114 7.318625 6.655930 4.598917 46 H 5.798727 6.885346 8.468925 6.399691 4.061969 47 H 5.351604 6.963094 8.869829 7.555823 5.164770 48 H 6.691853 8.110823 9.929626 8.105717 5.719956 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975346 4.514468 0.000000 45 H 4.571333 7.187100 6.069805 1.770076 0.000000 46 H 3.490848 6.386943 6.050407 4.763261 4.411895 47 H 4.893531 6.869829 5.982839 4.908576 4.829299 48 H 3.558066 5.131255 4.544437 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454563782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000018 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000022 0.000019 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000055 0.000000649 0.000000208 2 9 0.000000310 0.000001115 0.000000691 3 9 -0.000000437 0.000000415 -0.000000060 4 8 -0.000000172 -0.000000096 -0.000000041 5 7 0.000000550 -0.000000144 0.000000418 6 7 0.000000893 -0.000000665 0.000000227 7 7 0.000001022 -0.000000649 0.000000608 8 7 -0.000000167 -0.000000056 -0.000000132 9 7 -0.000000550 -0.000002137 -0.000001239 10 6 0.000000972 -0.000000681 0.000000179 11 6 0.000001126 0.000000034 0.000000437 12 6 0.000000458 0.000000032 0.000000323 13 6 0.000000131 0.000000352 0.000000112 14 6 -0.000000194 0.000000617 0.000000218 15 6 -0.000000707 0.000000789 -0.000000082 16 6 -0.000000409 0.000000584 -0.000000045 17 6 0.000000018 0.000000446 0.000000068 18 6 -0.000000244 -0.000000152 0.000000065 19 6 -0.000000155 -0.000001922 -0.000000730 20 6 -0.000000203 -0.000000468 -0.000000377 21 6 -0.000000103 -0.000000746 -0.000000377 22 6 -0.000000138 -0.000001041 -0.000000504 23 6 -0.000000502 -0.000001297 -0.000000847 24 6 -0.000000536 -0.000001243 -0.000000880 25 6 -0.000000414 -0.000000687 -0.000000559 26 6 -0.000000001 0.000000551 0.000000229 27 6 -0.000000195 0.000000375 0.000000011 28 6 -0.000000157 0.000000549 0.000000111 29 6 -0.000000056 0.000000954 0.000000343 30 6 0.000000141 0.000001146 0.000000501 31 6 0.000000176 0.000000964 0.000000549 32 1 0.000001005 -0.000001185 0.000000144 33 1 0.000000903 0.000000212 0.000000673 34 1 -0.000000075 -0.000000072 -0.000000219 35 1 0.000000014 0.000001049 0.000000438 36 1 0.000000008 0.000000324 0.000000110 37 1 0.000000098 -0.000000432 -0.000000153 38 1 0.000000010 -0.000001204 -0.000000517 39 1 -0.000000671 -0.000001448 -0.000000961 40 1 -0.000000587 -0.000000679 -0.000000604 41 1 -0.000000303 0.000000085 -0.000000155 42 1 -0.000000084 0.000001109 0.000000404 43 1 0.000000256 0.000001445 0.000000753 44 1 0.000000683 0.000000507 0.000000604 45 1 0.000000553 0.000000020 0.000000372 46 1 -0.000000833 0.000000575 -0.000000280 47 1 -0.000000808 0.000001073 -0.000000053 48 1 -0.000000680 0.000001035 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000549 RMS 0.000000104 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 90 145 DE= -6.41D-11 DEPred=-5.27D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00290 0.00335 0.00374 0.00453 0.00680 Eigenvalues --- 0.00873 0.01034 0.01269 0.01592 0.01662 Eigenvalues --- 0.01851 0.01967 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02338 0.02351 0.02481 Eigenvalues --- 0.02524 0.02890 0.03159 0.03357 0.04398 Eigenvalues --- 0.04783 0.04849 0.05216 0.05439 0.05544 Eigenvalues --- 0.05612 0.05993 0.06662 0.07099 0.07459 Eigenvalues --- 0.07742 0.08387 0.08543 0.09596 0.12773 Eigenvalues --- 0.15357 0.15481 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16025 0.16115 0.16239 0.17304 0.17919 Eigenvalues --- 0.18893 0.19415 0.21479 0.22022 0.22075 Eigenvalues --- 0.22727 0.23047 0.23224 0.23394 0.23736 Eigenvalues --- 0.24123 0.24544 0.24793 0.24999 0.25037 Eigenvalues --- 0.25101 0.25325 0.25799 0.26600 0.26993 Eigenvalues --- 0.28339 0.29335 0.29480 0.30395 0.31125 Eigenvalues --- 0.33041 0.33411 0.33670 0.34526 0.34659 Eigenvalues --- 0.34700 0.34917 0.34982 0.35181 0.35489 Eigenvalues --- 0.35536 0.35573 0.35602 0.35625 0.35723 Eigenvalues --- 0.35935 0.36004 0.36115 0.36221 0.37403 Eigenvalues --- 0.39037 0.40572 0.41112 0.42757 0.42959 Eigenvalues --- 0.43414 0.45229 0.45982 0.46113 0.46698 Eigenvalues --- 0.47128 0.47353 0.47464 0.47888 0.48121 Eigenvalues --- 0.48614 0.48781 0.50042 0.51456 0.52580 Eigenvalues --- 0.52974 0.53401 0.54412 0.55911 0.59958 Eigenvalues --- 0.65043 0.66665 1.31027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.99672574D-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= 2.90322788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 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0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.628279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926471 6.673992 2 9 0 -1.988328 10.819603 2.821623 3 9 0 2.368703 9.374732 -0.053916 4 8 0 1.084362 8.418123 4.471001 5 7 0 1.125685 11.198095 5.088918 6 7 0 2.144333 10.918963 5.933749 7 7 0 2.700486 12.625131 4.565940 8 7 0 -0.492536 7.381473 6.490036 9 7 0 3.769640 4.254560 11.989577 10 6 0 3.060417 11.797975 5.581543 11 6 0 1.478401 12.214609 4.284374 12 6 0 -0.101732 10.427988 5.116293 13 6 0 -0.055007 9.191337 4.180186 14 6 0 -1.351357 8.339592 4.374186 15 6 0 -1.369553 7.118387 3.444120 16 6 0 -1.478635 7.879729 5.803597 17 6 0 -2.193951 7.228473 8.034314 18 6 0 -0.874662 7.012508 7.765520 19 6 0 2.985513 4.722258 11.278216 20 6 0 0.120908 6.429461 8.682174 21 6 0 -0.114454 6.371102 10.060133 22 6 0 0.818292 5.809788 10.914036 23 6 0 2.013885 5.301506 10.396971 24 6 0 2.264290 5.361344 9.023440 25 6 0 1.322275 5.921838 8.177754 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179543 9.294255 1.966895 28 6 0 1.284303 9.733452 0.659018 29 6 0 0.321852 10.524087 0.058195 30 6 0 -0.789951 10.885359 0.808462 31 6 0 -0.892053 10.445691 2.114856 32 1 0 4.019528 11.849490 6.077698 33 1 0 0.822119 12.620297 3.528123 34 1 0 0.911358 7.972168 5.323315 35 1 0 -2.207659 8.975376 4.141052 36 1 0 -2.744225 7.002635 8.934915 37 1 0 -1.027481 6.781903 10.475331 38 1 0 0.629001 5.770671 11.980294 39 1 0 3.191445 4.967012 8.624147 40 1 0 1.510902 5.962815 7.112274 41 1 0 1.954266 8.676518 2.399717 42 1 0 0.442379 10.846404 -0.968794 43 1 0 -1.578165 11.502463 0.394361 44 1 0 -0.929914 11.080878 4.842113 45 1 0 -0.239454 10.104766 6.147349 46 1 0 -0.487751 6.499152 3.616992 47 1 0 -2.260825 6.514973 3.627512 48 1 0 -1.377733 7.428451 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482497 3.870525 5.596293 2.848117 0.000000 6 N 5.978563 5.174369 6.187659 3.085023 1.352516 7 N 7.666072 5.318604 5.658466 4.507747 2.188592 8 N 2.551342 5.245512 7.415058 2.763649 4.375886 9 N 9.341927 12.661176 13.161478 9.004163 10.140131 10 C 7.255810 5.836455 6.173247 4.069581 2.084640 11 C 6.630205 4.012966 5.261017 3.821440 1.343503 12 C 4.118013 2.996351 5.826102 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697675 3.803865 5.594811 2.960659 5.057232 16 C 1.734486 4.218391 7.165718 2.938475 4.278410 17 C 1.718345 6.333297 9.531197 4.985961 5.954262 18 C 2.539999 6.338481 8.788806 4.082571 5.355812 19 C 8.187284 11.551220 12.265528 7.975711 9.148925 20 C 3.984752 7.620255 9.489282 4.755733 6.054827 21 C 4.699587 8.700380 10.838905 6.071726 7.039231 22 C 6.072199 9.922828 11.636519 6.956069 7.941054 23 C 6.758094 10.190829 11.222214 6.759765 7.983362 24 C 6.291534 9.291926 9.925551 5.608995 7.130535 25 C 4.977335 7.977239 8.987651 4.475272 6.117061 26 C 5.273790 2.369921 3.620821 2.360742 3.012520 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037485 4.668443 29 C 7.836241 3.613973 2.350146 4.948673 5.138931 30 C 6.924439 2.343768 3.605938 4.797342 4.699975 31 C 5.611075 1.356890 4.059933 3.683567 3.671842 32 H 8.044484 6.910646 6.815155 4.792802 3.126713 33 H 6.809615 3.411782 5.075098 4.314633 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241525 35 H 2.847755 2.278195 6.220959 3.355115 4.117051 36 H 2.453566 7.246583 10.609805 6.048819 6.882570 37 H 4.423289 8.706636 11.363181 6.571840 7.290563 38 H 6.768762 10.780695 12.682193 7.975326 8.786050 39 H 7.115190 9.734073 9.767993 5.796429 7.455978 40 H 4.919349 7.364964 7.983187 3.631363 5.625879 41 H 6.569714 4.507202 2.584488 2.261353 3.778452 42 H 8.867834 4.502923 2.591051 5.991666 6.106265 43 H 7.360813 2.554630 4.506214 5.763784 5.426077 44 H 4.183480 2.295841 6.145153 3.359359 2.073677 45 H 3.538785 3.824919 6.766913 2.721653 2.044321 46 H 4.193421 4.642267 5.468442 2.623608 5.181679 47 H 3.433363 4.387887 6.569907 3.940017 5.961190 48 H 4.592867 3.471640 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447063 6.433777 0.000000 9 N 9.150351 11.239213 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923154 0.000000 11 C 2.200591 1.319582 5.666458 11.312926 2.087823 12 C 2.440102 3.603158 3.364692 10.017023 3.477428 13 C 3.301026 4.419557 2.966893 9.999314 4.297002 14 C 4.615760 5.900851 2.476366 10.045211 5.734272 15 C 5.743695 6.938871 3.180563 10.374857 6.789091 16 C 4.730727 6.443266 1.300711 8.885526 6.000412 17 C 6.070650 8.069018 2.302828 7.749366 7.382737 18 C 5.265938 7.383802 1.381671 6.857002 6.569269 19 C 8.226181 10.372622 6.488059 1.157424 9.084242 20 C 5.639478 7.872987 2.467409 5.383526 6.861163 21 C 6.543103 8.787657 3.729529 4.825835 7.719360 22 C 7.257087 9.502098 4.874447 3.505135 8.325922 23 C 7.175875 9.386576 5.086506 2.591364 8.153997 24 C 6.359850 8.533590 4.254309 3.505570 7.342389 25 C 5.539187 7.738139 2.876189 4.826946 6.655105 26 C 4.021796 4.375269 4.426475 11.336557 4.656880 27 C 4.393908 4.490327 5.187812 11.513525 4.782466 28 C 5.474293 5.062748 6.533738 12.828746 5.625664 29 C 6.164374 5.512898 7.204709 13.912299 6.295229 30 C 5.905906 5.415588 6.681763 13.775873 6.200041 31 C 4.901793 4.864577 5.356421 12.552752 5.428500 32 H 2.098323 2.151024 6.363326 9.627861 1.081073 33 H 3.229524 2.146008 6.160075 12.258451 3.146860 34 H 3.252147 5.042287 1.918614 8.150425 4.395672 35 H 5.092261 6.131160 3.316610 10.936797 6.147739 36 H 6.945690 8.963552 3.345303 7.701513 8.242223 37 H 6.913872 9.108345 4.065492 5.629633 8.113017 38 H 8.084667 10.307633 5.830562 3.487448 9.120536 39 H 6.615165 8.680833 4.894463 3.488268 7.479081 40 H 5.133572 7.230863 2.532495 5.639868 6.228420 41 H 4.189758 4.565184 4.939099 10.715162 4.592503 42 H 7.109642 6.236681 8.277316 14.914504 7.118042 43 H 6.699425 6.080239 7.437635 14.682648 6.964958 44 H 3.266325 3.954844 4.073395 10.943978 4.121131 45 H 2.528039 4.182863 2.756413 9.188546 3.751832 46 H 5.641804 6.970866 3.005477 9.657315 6.672816 47 H 6.642234 7.926492 3.474437 10.554624 7.748804 48 H 6.090224 6.952534 4.187043 11.338837 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976889 2.526361 1.506947 2.481668 17 C 7.239460 4.809274 4.825166 3.916770 4.664937 18 C 6.687088 4.391051 4.274781 3.672810 4.350934 19 C 10.359562 8.947387 8.921853 8.919595 9.277990 20 C 7.392657 5.362210 5.284582 4.937097 5.489381 21 C 8.369179 6.395314 6.521583 6.142872 6.775349 22 C 9.241747 7.469139 7.585662 7.340090 7.892956 23 C 9.243461 7.657820 7.619679 7.538485 7.942975 24 C 8.369205 6.821637 6.595839 6.599880 6.886278 25 C 7.401469 5.630783 5.344818 5.240321 5.575389 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740120 3.584093 2.536407 3.621034 3.662579 28 C 4.397388 4.719192 3.806082 4.763614 4.651700 29 C 4.696388 5.076713 4.348454 5.118537 5.091574 30 C 4.358244 4.386370 3.844265 4.417068 4.633865 31 C 3.668097 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221893 6.638354 7.639455 33 H 1.080373 2.860420 3.598930 4.874860 5.922964 34 H 4.404457 2.664632 1.930538 2.481073 3.076178 35 H 4.909197 2.737901 2.163812 1.091708 2.153264 36 H 8.162277 5.770414 5.884706 4.952553 5.661445 37 H 8.609395 6.547536 6.810282 6.305178 7.047565 38 H 10.073380 8.327009 8.544619 8.268860 8.869996 39 H 8.619502 7.278208 6.937807 7.076264 7.229371 40 H 6.861705 5.149980 4.633850 4.619385 4.804969 41 H 4.036889 3.830739 2.733548 3.865125 3.816586 42 H 5.526401 6.123676 5.431264 6.168389 6.054338 43 H 4.998195 5.062707 4.689753 5.088635 5.344593 44 H 2.719632 1.089644 2.184942 2.812689 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080921 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710609 3.511981 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869688 6.254420 5.761671 10.287688 6.766973 27 C 4.877200 7.243030 6.561263 10.529263 7.377176 28 C 6.126729 8.530425 7.909933 11.864803 8.754478 29 C 6.576019 8.989372 8.553694 12.909112 9.548788 30 C 5.870219 8.219304 7.962839 12.722173 9.092856 31 C 4.531562 6.861881 6.611887 11.478692 7.764397 32 H 6.787041 7.986831 7.085071 8.883243 7.166537 33 H 5.739707 7.646843 7.230622 11.274894 8.085938 34 H 2.439525 4.188740 3.174143 7.094003 3.779774 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742014 2.723896 4.581581 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899600 7.145154 6.289961 9.773811 6.919518 42 H 7.639158 10.054631 9.629205 13.927022 10.618564 43 H 6.511064 8.775823 8.659596 13.610902 9.864586 44 H 3.387167 5.160325 5.010089 9.858297 6.122579 45 H 2.569926 3.956483 3.547397 8.105406 4.479181 46 H 2.769311 4.791216 4.198037 8.597399 5.102096 47 H 2.685093 4.464690 4.392277 9.448341 5.588342 48 H 3.436944 5.698713 5.407162 10.257745 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031435 9.070341 9.025226 7.924658 6.718123 27 C 8.701710 9.608503 9.365059 8.151029 7.068828 28 C 10.081810 10.989891 10.723906 9.488901 8.429782 29 C 10.838654 11.845689 11.705921 10.526280 9.386627 30 C 10.316406 11.422368 11.444667 10.359970 9.132606 31 C 8.962944 10.091702 10.173521 9.140110 7.882082 32 H 7.934880 8.373534 8.096592 7.338548 6.842694 33 H 9.088276 10.046629 10.107723 9.217958 8.169368 34 H 5.104229 5.995057 5.838663 4.726283 3.538436 35 H 6.797005 8.065397 8.393763 7.543027 6.170858 36 H 2.929274 4.246331 5.260328 5.271328 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262961 9.055507 8.680456 7.413514 6.432214 42 H 11.915352 12.911640 12.743474 11.543395 10.425205 43 H 11.040855 12.198899 12.304751 11.266712 10.006854 44 H 7.076348 8.228539 8.539527 7.771711 6.543282 45 H 5.409783 6.502843 6.797656 6.086106 4.904939 46 H 6.455216 7.444986 7.325342 6.172359 4.940651 47 H 6.782789 7.941768 8.097605 7.136075 5.821951 48 H 7.837323 8.942433 8.944945 7.838048 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611902 6.428154 7.187762 7.198992 33 H 3.166879 3.691577 4.096249 4.084699 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308990 8.318700 9.600878 10.029836 9.215963 37 H 8.331237 9.142010 10.507901 11.150846 10.504434 38 H 10.045606 10.629529 12.012674 12.838447 12.368641 39 H 8.148566 8.190958 9.476256 10.606186 10.581270 40 H 5.904619 6.138665 7.477537 8.484048 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319628 3.649012 4.727630 5.433286 5.217085 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026275 4.983551 0.000000 35 H 2.828094 7.126639 4.779193 3.483165 0.000000 36 H 7.861195 8.797956 8.573817 5.229430 5.211596 37 H 9.129032 8.395946 9.261294 5.631971 6.806411 38 H 11.022535 9.126245 10.880894 7.017242 8.931432 39 H 9.437253 7.385027 9.495048 5.012510 8.081797 40 H 7.130536 6.482013 7.592274 2.756325 5.633061 41 H 3.363428 5.278314 4.255402 3.182953 4.521414 42 H 3.383810 7.965879 4.849037 6.933383 6.052600 43 H 2.132515 7.984668 4.102607 6.554029 4.562908 44 H 2.800505 5.158915 2.676939 3.644985 2.560714 45 H 4.099160 4.603026 3.783540 2.559565 3.028956 46 H 4.242056 7.415979 6.260357 2.653077 3.060131 47 H 4.428567 8.596704 6.840278 3.880967 2.513987 48 H 3.069159 7.887769 5.750827 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317070 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814529 10.098897 7.350822 5.456093 42 H 11.091098 12.233097 13.909592 11.582277 9.502360 43 H 9.723642 11.145084 13.113309 11.540827 9.239069 44 H 6.055973 7.086878 9.032283 8.286660 6.107845 45 H 4.864937 5.513060 7.318595 6.655984 4.598976 46 H 5.798747 6.885352 8.468921 6.399652 4.061929 47 H 5.351636 6.963118 8.869838 7.555779 5.164723 48 H 6.691871 8.110829 9.929623 8.105688 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975350 4.514473 0.000000 45 H 4.571328 7.187100 6.069808 1.770076 0.000000 46 H 3.490864 6.386953 6.050411 4.763259 4.411893 47 H 4.893542 6.869835 5.982838 4.908570 4.829298 48 H 3.558074 5.131263 4.544440 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451793693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 0.000014 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 760. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000125 0.000000747 0.000000350 2 9 0.000000394 0.000001155 0.000000644 3 9 -0.000000354 0.000000363 -0.000000123 4 8 -0.000000100 -0.000000026 -0.000000204 5 7 0.000000806 -0.000000056 0.000000432 6 7 0.000000690 -0.000000618 0.000000269 7 7 0.000001127 -0.000000427 0.000000434 8 7 -0.000000267 0.000000162 -0.000000241 9 7 -0.000000513 -0.000002110 -0.000001195 10 6 0.000000943 -0.000000904 0.000000162 11 6 0.000000807 -0.000000283 0.000000501 12 6 0.000000606 0.000000231 0.000000369 13 6 -0.000000150 0.000000290 0.000000153 14 6 -0.000000146 0.000000666 0.000000116 15 6 -0.000000671 0.000000899 -0.000000023 16 6 0.000000200 0.000000378 0.000000269 17 6 -0.000000135 0.000000250 0.000000093 18 6 -0.000000152 -0.000000021 -0.000000190 19 6 -0.000000339 -0.000001861 -0.000000934 20 6 -0.000000226 -0.000000548 -0.000000276 21 6 -0.000000102 -0.000000660 -0.000000362 22 6 -0.000000270 -0.000001076 -0.000000545 23 6 -0.000000305 -0.000001375 -0.000000782 24 6 -0.000000462 -0.000001162 -0.000000846 25 6 -0.000000480 -0.000000748 -0.000000586 26 6 0.000000062 0.000000572 0.000000251 27 6 -0.000000163 0.000000350 0.000000042 28 6 -0.000000322 0.000000601 0.000000123 29 6 -0.000000036 0.000000971 0.000000369 30 6 0.000000141 0.000001134 0.000000573 31 6 0.000000108 0.000000963 0.000000452 32 1 0.000001057 -0.000001187 0.000000161 33 1 0.000000985 0.000000226 0.000000693 34 1 -0.000000249 -0.000000180 -0.000000074 35 1 -0.000000003 0.000000979 0.000000381 36 1 -0.000000047 0.000000266 0.000000099 37 1 0.000000091 -0.000000528 -0.000000146 38 1 -0.000000046 -0.000001265 -0.000000491 39 1 -0.000000637 -0.000001364 -0.000000966 40 1 -0.000000518 -0.000000610 -0.000000590 41 1 -0.000000321 0.000000060 -0.000000170 42 1 -0.000000089 0.000001103 0.000000397 43 1 0.000000273 0.000001453 0.000000752 44 1 0.000000661 0.000000477 0.000000614 45 1 0.000000549 0.000000032 0.000000340 46 1 -0.000000794 0.000000564 -0.000000250 47 1 -0.000000797 0.000001083 -0.000000039 48 1 -0.000000679 0.000001035 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 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 0.000000232 RMS 0.000000054 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= -4.37D-11 DEPred=-3.63D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00290 0.00335 0.00374 0.00453 0.00680 Eigenvalues --- 0.00873 0.01034 0.01269 0.01592 0.01662 Eigenvalues --- 0.01851 0.01967 0.02097 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02338 0.02351 0.02481 Eigenvalues --- 0.02524 0.02890 0.03159 0.03357 0.04398 Eigenvalues --- 0.04783 0.04849 0.05216 0.05439 0.05544 Eigenvalues --- 0.05612 0.05993 0.06662 0.07099 0.07459 Eigenvalues --- 0.07742 0.08387 0.08543 0.09596 0.12773 Eigenvalues --- 0.15357 0.15481 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16025 0.16115 0.16239 0.17304 0.17919 Eigenvalues --- 0.18893 0.19415 0.21479 0.22022 0.22075 Eigenvalues --- 0.22727 0.23047 0.23224 0.23394 0.23736 Eigenvalues --- 0.24123 0.24544 0.24793 0.24999 0.25037 Eigenvalues --- 0.25101 0.25325 0.25799 0.26600 0.26993 Eigenvalues --- 0.28339 0.29335 0.29480 0.30395 0.31125 Eigenvalues --- 0.33041 0.33411 0.33670 0.34526 0.34659 Eigenvalues --- 0.34700 0.34917 0.34982 0.35181 0.35489 Eigenvalues --- 0.35536 0.35573 0.35602 0.35625 0.35723 Eigenvalues --- 0.35935 0.36004 0.36115 0.36221 0.37403 Eigenvalues --- 0.39037 0.40572 0.41112 0.42757 0.42959 Eigenvalues --- 0.43414 0.45229 0.45982 0.46113 0.46698 Eigenvalues --- 0.47128 0.47353 0.47464 0.47888 0.48121 Eigenvalues --- 0.48614 0.48781 0.50042 0.51456 0.52580 Eigenvalues --- 0.52974 0.53401 0.54412 0.55911 0.59958 Eigenvalues --- 0.65043 0.66665 1.31027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.38026443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90322789D-03 Quartic linear search produced a step of -0.16556. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 0.00000 2.08943 A55 2.09921 0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 -0.00000 0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 -0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 -0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 0.00000 0.00000 -3.11461 D5 1.27261 0.00000 -0.00000 0.00000 0.00000 1.27261 D6 -0.83468 -0.00000 -0.00000 0.00000 0.00000 -0.83468 D7 -2.93359 0.00000 -0.00000 0.00000 0.00000 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.716830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926473 6.673994 2 9 0 -1.988324 10.819608 2.821626 3 9 0 2.368702 9.374727 -0.053917 4 8 0 1.084363 8.418121 4.471002 5 7 0 1.125688 11.198098 5.088912 6 7 0 2.144346 10.918964 5.933730 7 7 0 2.700479 12.625142 4.565925 8 7 0 -0.492536 7.381474 6.490040 9 7 0 3.769635 4.254556 11.989581 10 6 0 3.060424 11.797980 5.581518 11 6 0 1.478392 12.214619 4.284371 12 6 0 -0.101727 10.427988 5.116295 13 6 0 -0.055004 9.191338 4.180188 14 6 0 -1.351355 8.339594 4.374189 15 6 0 -1.369552 7.118388 3.444124 16 6 0 -1.478633 7.879732 5.803601 17 6 0 -2.193953 7.228471 8.034315 18 6 0 -0.874664 7.012507 7.765522 19 6 0 2.985508 4.722254 11.278220 20 6 0 0.120905 6.429458 8.682177 21 6 0 -0.114463 6.371086 10.060134 22 6 0 0.818282 5.809770 10.914037 23 6 0 2.013881 5.301502 10.396974 24 6 0 2.264294 5.361354 9.023445 25 6 0 1.322279 5.921848 8.177759 26 6 0 0.070375 9.649148 2.730455 27 6 0 1.179543 9.294252 1.966896 28 6 0 1.284302 9.733449 0.659019 29 6 0 0.321853 10.524085 0.058196 30 6 0 -0.789949 10.885359 0.808464 31 6 0 -0.892050 10.445692 2.114858 32 1 0 4.019541 11.849494 6.077662 33 1 0 0.822100 12.620311 3.528130 34 1 0 0.911358 7.972166 5.323315 35 1 0 -2.207657 8.975378 4.141055 36 1 0 -2.744227 7.002632 8.934915 37 1 0 -1.027496 6.781876 10.475331 38 1 0 0.628984 5.770643 11.980293 39 1 0 3.191454 4.967032 8.624154 40 1 0 1.510912 5.962835 7.112280 41 1 0 1.954266 8.676514 2.399717 42 1 0 0.442379 10.846402 -0.968793 43 1 0 -1.578162 11.502465 0.394363 44 1 0 -0.929911 11.080876 4.842119 45 1 0 -0.239443 10.104766 6.147351 46 1 0 -0.487752 6.499152 3.616999 47 1 0 -2.260826 6.514976 3.627516 48 1 0 -1.377730 7.428451 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482503 3.870518 5.596290 2.848121 0.000000 6 N 5.978577 5.174362 6.187642 3.085020 1.352516 7 N 7.666077 5.318591 5.658464 4.507756 2.188592 8 N 2.551342 5.245513 7.415059 2.763649 4.375891 9 N 9.341927 12.661177 13.161482 9.004165 10.140142 10 C 7.255821 5.836444 6.173229 4.069583 2.084640 11 C 6.630206 4.012954 5.261025 3.821451 1.343503 12 C 4.118015 2.996351 5.826102 2.421317 1.449264 13 C 4.045241 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697673 3.803868 5.594810 2.960656 5.057231 16 C 1.734486 4.218391 7.165718 2.938474 4.278414 17 C 1.718345 6.333298 9.531197 4.985962 5.954271 18 C 2.539999 6.338483 8.788807 4.082573 5.355821 19 C 8.187285 11.551221 12.265532 7.975713 9.148936 20 C 3.984752 7.620256 9.489284 4.755735 6.054838 21 C 4.699586 8.700385 10.838911 6.071732 7.039252 22 C 6.072199 9.922833 11.636525 6.956076 7.941074 23 C 6.758094 10.190830 11.222217 6.759768 7.983373 24 C 6.291534 9.291923 9.925550 5.608992 7.130537 25 C 4.977336 7.977236 8.987650 4.475268 6.117061 26 C 5.273790 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654659 3.657119 28 C 7.590385 4.070221 1.346432 4.037485 4.668438 29 C 7.836240 3.613972 2.350146 4.948673 5.138925 30 C 6.924439 2.343768 3.605938 4.797342 4.699968 31 C 5.611076 1.356890 4.059933 3.683567 3.671836 32 H 8.044499 6.910635 6.815130 4.792802 3.126712 33 H 6.809609 3.411768 5.075121 4.314648 2.133282 34 H 4.117646 4.772266 5.745055 0.977366 3.241531 35 H 2.847755 2.278197 6.220958 3.355115 4.117051 36 H 2.453566 7.246585 10.609805 6.048821 6.882581 37 H 4.423288 8.706644 11.363190 6.571849 7.290591 38 H 6.768761 10.780702 12.682202 7.975335 8.786075 39 H 7.115191 9.734068 9.767989 5.796423 7.455972 40 H 4.919351 7.364957 7.983181 3.631352 5.625868 41 H 6.569714 4.507202 2.584488 2.261354 3.778452 42 H 8.867834 4.502923 2.591051 5.991666 6.106258 43 H 7.360813 2.554630 4.506214 5.763784 5.426070 44 H 4.183476 2.295842 6.145158 3.359359 2.073677 45 H 3.538793 3.824922 6.766912 2.721650 2.044321 46 H 4.193418 4.642270 5.468443 2.623606 5.181680 47 H 3.433361 4.387888 6.569904 3.940015 5.961190 48 H 4.592867 3.471643 4.882128 3.367353 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447073 6.433787 0.000000 9 N 9.150368 11.239238 7.628150 0.000000 10 C 1.317543 1.358377 5.740597 9.923179 0.000000 11 C 2.200591 1.319582 5.666465 11.312942 2.087823 12 C 2.440103 3.603158 3.364692 10.017024 3.477428 13 C 3.301022 4.419558 2.966893 9.999315 4.297000 14 C 4.615761 5.900851 2.476366 10.045212 5.734272 15 C 5.743692 6.938871 3.180562 10.374855 6.789089 16 C 4.730734 6.443271 1.300711 8.885526 6.000419 17 C 6.070670 8.069030 2.302828 7.749367 7.382757 18 C 5.265956 7.383816 1.381671 6.857002 6.569288 19 C 8.226199 10.372646 6.488059 1.157424 9.084268 20 C 5.639498 7.873006 2.467409 5.383526 6.861186 21 C 6.543136 8.787687 3.729530 4.825835 7.719397 22 C 7.257118 9.502130 4.874448 3.505135 8.325960 23 C 7.175893 9.386599 5.086506 2.591364 8.154023 24 C 6.359854 8.533601 4.254308 3.505570 7.342399 25 C 5.539190 7.738147 2.876187 4.826946 6.655113 26 C 4.021785 4.375264 4.426476 11.336559 4.656869 27 C 4.393894 4.490325 5.187812 11.513528 4.782453 28 C 5.474276 5.062743 6.533739 12.828749 5.625647 29 C 6.164358 5.512887 7.204710 13.912302 6.295210 30 C 5.905892 5.415574 6.681764 13.775875 6.200023 31 C 4.901782 4.864565 5.356422 12.552754 5.428486 32 H 2.098323 2.151024 6.363340 9.627893 1.081073 33 H 3.229524 2.146008 6.160080 12.258465 3.146860 34 H 3.252151 5.042299 1.918614 8.150428 4.395681 35 H 5.092263 6.131157 3.316610 10.936798 6.147739 36 H 6.945712 8.963566 3.345303 7.701514 8.242245 37 H 6.913915 9.108382 4.065494 5.629633 8.113063 38 H 8.084705 10.307672 5.830563 3.487448 9.120582 39 H 6.615157 8.680837 4.894462 3.488268 7.479081 40 H 5.133559 7.230859 2.532493 5.639868 6.228413 41 H 4.189744 4.565189 4.939100 10.715165 4.592493 42 H 7.109626 6.236668 8.277317 14.914507 7.118022 43 H 6.699412 6.080222 7.437636 14.682650 6.964940 44 H 3.266327 3.954842 4.073391 10.943975 4.121131 45 H 2.528043 4.182863 2.756413 9.188543 3.751834 46 H 5.641801 6.970870 3.005475 9.657313 6.672815 47 H 6.642234 7.926492 3.474437 10.554624 7.748803 48 H 6.090217 6.952531 4.187042 11.338835 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562605 1.535154 0.000000 16 C 5.462903 2.976890 2.526361 1.506947 2.481668 17 C 7.239466 4.809278 4.825167 3.916770 4.664934 18 C 6.687096 4.391053 4.274783 3.672810 4.350932 19 C 10.359578 8.947388 8.921855 8.919595 9.277989 20 C 7.392669 5.362212 5.284584 4.937097 5.489380 21 C 8.369200 6.395324 6.521589 6.142874 6.775345 22 C 9.241769 7.469147 7.585667 7.340091 7.892953 23 C 9.243476 7.657821 7.619681 7.538485 7.942973 24 C 8.369211 6.821631 6.595836 6.599879 6.886278 25 C 7.401473 5.630777 5.344815 5.240320 5.575389 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740126 3.584094 2.536407 3.621033 3.662578 28 C 4.397392 4.719192 3.806082 4.763614 4.651699 29 C 4.696386 5.076713 4.348454 5.118537 5.091574 30 C 4.358237 4.386370 3.844265 4.417068 4.633866 31 C 3.668090 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221889 6.638354 7.639452 33 H 1.080373 2.860420 3.598937 4.874860 5.922968 34 H 4.404469 2.664632 1.930538 2.481071 3.076174 35 H 4.909194 2.737903 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661442 37 H 8.609422 6.547553 6.810292 6.305180 7.047561 38 H 10.073408 8.327021 8.544626 8.268862 8.869992 39 H 8.619502 7.278198 6.937801 7.076263 7.229373 40 H 6.861700 5.149966 4.633841 4.619383 4.804971 41 H 4.036900 3.830739 2.733548 3.865124 3.816583 42 H 5.526398 6.123677 5.431264 6.168389 6.054338 43 H 4.998184 5.062707 4.689753 5.088635 5.344594 44 H 2.719629 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737935 4.183664 46 H 6.080927 4.222873 2.784298 2.169418 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753895 2.487174 3.717287 1.398358 26 C 3.869688 6.254421 5.761673 10.287690 6.766974 27 C 4.877200 7.243031 6.561265 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864806 8.754479 29 C 6.576019 8.989372 8.553696 12.909114 9.548790 30 C 5.870219 8.219305 7.962840 12.722175 9.092857 31 C 4.531562 6.861882 6.611888 11.478693 7.764398 32 H 6.787050 7.986855 7.085094 8.883275 7.166564 33 H 5.739706 7.646843 7.230626 11.274907 8.085946 34 H 2.439524 4.188741 3.174144 7.094006 3.779776 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742012 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773814 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659597 13.610903 9.864587 44 H 3.387162 5.160323 5.010086 9.858295 6.122577 45 H 2.569930 3.956490 3.547401 8.105403 4.479183 46 H 2.769309 4.791212 4.198033 8.597396 5.102093 47 H 2.685093 4.464686 4.392275 9.448341 5.588341 48 H 3.436944 5.698711 5.407160 10.257744 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070347 9.025228 7.924656 6.718120 27 C 8.701716 9.608509 9.365062 8.151028 7.068826 28 C 10.081816 10.989897 10.723908 9.488900 8.429780 29 C 10.838659 11.845695 11.705924 10.526279 9.386625 30 C 10.316411 11.422373 11.444669 10.359968 9.132604 31 C 8.962950 10.091707 10.173523 9.140107 7.882079 32 H 7.934925 8.373580 8.096624 7.338562 6.842705 33 H 9.088291 10.046646 10.107735 9.217964 8.169371 34 H 5.104235 5.995063 5.838665 4.726281 3.538432 35 H 6.797007 8.065399 8.393764 7.543026 6.170857 36 H 2.929271 4.246330 5.260329 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680459 7.413513 6.432212 42 H 11.915358 12.911646 12.743476 11.543393 10.425203 43 H 11.040860 12.198903 12.304752 11.266710 10.006852 44 H 7.076352 8.228543 8.539525 7.771703 6.543273 45 H 5.409793 6.502850 6.797654 6.086096 4.904929 46 H 6.455210 7.444981 7.325339 6.172358 4.940650 47 H 6.782784 7.941763 8.097605 7.136077 5.821954 48 H 7.837320 8.942430 8.944943 7.838046 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611884 6.428132 7.187738 7.198972 33 H 3.166888 3.691596 4.096267 4.084709 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989291 5.046449 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331246 9.142019 10.507910 11.150855 10.504442 38 H 10.045613 10.629537 12.012682 12.838455 12.368648 39 H 8.148560 8.190953 9.476251 10.606181 10.581265 40 H 5.904611 6.138658 7.477530 8.484041 8.322457 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319629 3.649013 4.727631 5.433288 5.217087 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194782 3.927234 4.236246 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026283 4.983564 0.000000 35 H 2.828094 7.126639 4.779188 3.483164 0.000000 36 H 7.861196 8.797984 8.573816 5.229431 5.211596 37 H 9.129041 8.396000 9.261313 5.631980 6.806415 38 H 11.022542 9.126300 10.880914 7.017250 8.931435 39 H 9.437248 7.385028 9.495050 5.012505 8.081796 40 H 7.130530 6.482006 7.592270 2.756314 5.633058 41 H 3.363428 5.278299 4.255426 3.182953 4.521413 42 H 3.383810 7.965853 4.849047 6.933383 6.052600 43 H 2.132515 7.984647 4.102600 6.554029 4.562908 44 H 2.800508 5.158916 2.676933 3.644983 2.560713 45 H 4.099162 4.603029 3.783537 2.559563 3.028962 46 H 4.242058 7.415977 6.260366 2.653072 3.060131 47 H 4.428567 8.596703 6.840279 3.880964 2.513986 48 H 3.069160 7.887760 5.750831 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814539 10.098906 7.350817 5.456085 42 H 11.091098 12.233105 13.909600 11.582273 9.502354 43 H 9.723643 11.145093 13.113316 11.540822 9.239063 44 H 6.055972 7.086889 9.032290 8.286648 6.107830 45 H 4.864945 5.513078 7.318607 6.655969 4.598959 46 H 5.798742 6.885345 8.468915 6.399653 4.061931 47 H 5.351633 6.963110 8.869832 7.555785 5.164731 48 H 6.691869 8.110826 9.929620 8.105688 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490863 6.386956 6.050414 4.763257 4.411893 47 H 4.893540 6.869834 5.982838 4.908568 4.829301 48 H 3.558069 5.131262 4.544442 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449555209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2388 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000062 0.000000685 0.000000244 2 9 0.000000339 0.000001137 0.000000676 3 9 -0.000000431 0.000000395 -0.000000071 4 8 -0.000000135 -0.000000015 -0.000000119 5 7 0.000000705 -0.000000084 0.000000465 6 7 0.000000694 -0.000000547 0.000000218 7 7 0.000001057 -0.000000508 0.000000400 8 7 -0.000000214 0.000000009 -0.000000101 9 7 -0.000000389 -0.000002201 -0.000001097 10 6 0.000000997 -0.000000827 0.000000345 11 6 0.000000955 -0.000000273 0.000000406 12 6 0.000000555 0.000000216 0.000000331 13 6 0.000000011 0.000000276 0.000000133 14 6 -0.000000157 0.000000667 0.000000126 15 6 -0.000000703 0.000000811 -0.000000072 16 6 -0.000000156 0.000000522 0.000000150 17 6 -0.000000019 0.000000312 0.000000100 18 6 -0.000000159 -0.000000033 -0.000000147 19 6 -0.000000643 -0.000001661 -0.000001179 20 6 -0.000000238 -0.000000513 -0.000000361 21 6 -0.000000064 -0.000000691 -0.000000306 22 6 -0.000000023 -0.000001126 -0.000000563 23 6 -0.000000287 -0.000001396 -0.000000719 24 6 -0.000000531 -0.000001225 -0.000000673 25 6 -0.000000433 -0.000000769 -0.000000557 26 6 0.000000045 0.000000557 0.000000219 27 6 -0.000000228 0.000000363 0.000000068 28 6 -0.000000187 0.000000563 0.000000064 29 6 -0.000000039 0.000000959 0.000000366 30 6 0.000000109 0.000001152 0.000000547 31 6 0.000000162 0.000000957 0.000000493 32 1 0.000001049 -0.000001170 0.000000170 33 1 0.000000990 0.000000197 0.000000682 34 1 -0.000000141 -0.000000136 -0.000000128 35 1 0.000000005 0.000001013 0.000000418 36 1 -0.000000031 0.000000288 0.000000109 37 1 0.000000082 -0.000000449 -0.000000144 38 1 -0.000000020 -0.000001205 -0.000000542 39 1 -0.000000692 -0.000001407 -0.000000973 40 1 -0.000000562 -0.000000657 -0.000000613 41 1 -0.000000317 0.000000073 -0.000000158 42 1 -0.000000082 0.000001106 0.000000392 43 1 0.000000262 0.000001451 0.000000746 44 1 0.000000677 0.000000498 0.000000631 45 1 0.000000548 -0.000000006 0.000000321 46 1 -0.000000811 0.000000580 -0.000000270 47 1 -0.000000802 0.000001075 -0.000000037 48 1 -0.000000686 0.000001038 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 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 0.000000240 RMS 0.000000057 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 90 147 DE= 5.78D-11 DEPred=-6.72D-12 R=-8.60D+00 Trust test=-8.60D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00290 0.00345 0.00382 0.00452 0.00741 Eigenvalues --- 0.00870 0.01040 0.01266 0.01597 0.01662 Eigenvalues --- 0.01850 0.01967 0.02103 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02354 0.02482 Eigenvalues --- 0.02525 0.02896 0.03149 0.03351 0.04392 Eigenvalues --- 0.04789 0.04860 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05994 0.06662 0.07106 0.07439 Eigenvalues --- 0.07737 0.08357 0.08530 0.09594 0.12778 Eigenvalues --- 0.15342 0.15453 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16111 0.16238 0.17304 0.17924 Eigenvalues --- 0.18891 0.19416 0.21451 0.22023 0.22062 Eigenvalues --- 0.22793 0.23052 0.23232 0.23398 0.23734 Eigenvalues --- 0.24122 0.24542 0.24798 0.24999 0.25035 Eigenvalues --- 0.25102 0.25325 0.25799 0.26555 0.27003 Eigenvalues --- 0.28328 0.29324 0.29485 0.30395 0.31049 Eigenvalues --- 0.33041 0.33376 0.33664 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34982 0.35159 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35721 Eigenvalues --- 0.35924 0.36007 0.36114 0.36220 0.37403 Eigenvalues --- 0.38922 0.40562 0.41075 0.42755 0.42991 Eigenvalues --- 0.43416 0.45239 0.45949 0.46115 0.46698 Eigenvalues --- 0.47202 0.47329 0.47467 0.47889 0.48071 Eigenvalues --- 0.48614 0.48760 0.49983 0.51441 0.52534 Eigenvalues --- 0.52938 0.53351 0.54350 0.55910 0.59965 Eigenvalues --- 0.64890 0.66667 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-6.54322483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89701397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.532693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926479 6.673996 2 9 0 -1.988332 10.819600 2.821617 3 9 0 2.368708 9.374735 -0.053912 4 8 0 1.084361 8.418129 4.471004 5 7 0 1.125680 11.198098 5.088920 6 7 0 2.144320 10.918972 5.933762 7 7 0 2.700487 12.625126 4.565942 8 7 0 -0.492536 7.381471 6.490035 9 7 0 3.769642 4.254553 11.989569 10 6 0 3.060409 11.797979 5.581556 11 6 0 1.478405 12.214604 4.284370 12 6 0 -0.101738 10.427992 5.116292 13 6 0 -0.055009 9.191340 4.180186 14 6 0 -1.351357 8.339592 4.374186 15 6 0 -1.369550 7.118385 3.444122 16 6 0 -1.478635 7.879731 5.803598 17 6 0 -2.193949 7.228480 8.034317 18 6 0 -0.874661 7.012510 7.765520 19 6 0 2.985514 4.722252 11.278210 20 6 0 0.120908 6.429461 8.682173 21 6 0 -0.114447 6.371110 10.060134 22 6 0 0.818299 5.809793 10.914034 23 6 0 2.013886 5.301502 10.396966 24 6 0 2.264286 5.361332 9.023434 25 6 0 1.322270 5.921828 8.177750 26 6 0 0.070372 9.649149 2.730453 27 6 0 1.179544 9.294256 1.966897 28 6 0 1.284305 9.733453 0.659020 29 6 0 0.321854 10.524085 0.058195 30 6 0 -0.789951 10.885356 0.808459 31 6 0 -0.892054 10.445688 2.114853 32 1 0 4.019516 11.849498 6.077719 33 1 0 0.822129 12.620286 3.528109 34 1 0 0.911356 7.972172 5.323317 35 1 0 -2.207660 8.975373 4.141051 36 1 0 -2.744221 7.002644 8.934919 37 1 0 -1.027470 6.781919 10.475333 38 1 0 0.629012 5.770683 11.980293 39 1 0 3.191437 4.966992 8.624140 40 1 0 1.510893 5.962799 7.112269 41 1 0 1.954267 8.676522 2.399721 42 1 0 0.442382 10.846402 -0.968794 43 1 0 -1.578165 11.502458 0.394355 44 1 0 -0.929918 11.080881 4.842109 45 1 0 -0.239463 10.104770 6.147347 46 1 0 -0.487746 6.499153 3.616996 47 1 0 -2.260820 6.514969 3.627515 48 1 0 -1.377729 7.428447 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918413 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647495 4.234263 4.799949 0.000000 5 N 5.482490 3.870529 5.596293 2.848114 0.000000 6 N 5.978551 5.174373 6.187670 3.085026 1.352515 7 N 7.666065 5.318611 5.658460 4.507738 2.188592 8 N 2.551342 5.245514 7.415056 2.763648 4.375886 9 N 9.341926 12.661178 13.161471 9.004161 10.140133 10 C 7.255798 5.836460 6.173254 4.069579 2.084640 11 C 6.630201 4.012972 5.261006 3.821429 1.343503 12 C 4.118007 2.996352 5.826101 2.421316 1.449264 13 C 4.045238 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994436 5.875241 2.438907 3.849365 15 C 3.697679 3.803866 5.594812 2.960659 5.057231 16 C 1.734486 4.218392 7.165717 2.938474 4.278408 17 C 1.718345 6.333297 9.531196 4.985958 5.954256 18 C 2.539999 6.338483 8.788804 4.082569 5.355810 19 C 8.187284 11.551223 12.265522 7.975709 9.148927 20 C 3.984752 7.620258 9.489279 4.755732 6.054827 21 C 4.699587 8.700380 10.838899 6.071721 7.039225 22 C 6.072199 9.922830 11.636512 6.956065 7.941049 23 C 6.758094 10.190832 11.222209 6.759764 7.983364 24 C 6.291533 9.291930 9.925548 5.608997 7.130544 25 C 4.977334 7.977243 8.987650 4.475274 6.117069 26 C 5.273789 2.369921 3.620821 2.360742 3.012521 27 C 6.427623 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668444 29 C 7.836241 3.613973 2.350146 4.948672 5.138933 30 C 6.924440 2.343768 3.605938 4.797342 4.699978 31 C 5.611075 1.356890 4.059933 3.683567 3.671845 32 H 8.044470 6.910653 6.815168 4.792802 3.126712 33 H 6.809614 3.411788 5.075074 4.314619 2.133282 34 H 4.117644 4.772267 5.745054 0.977366 3.241523 35 H 2.847755 2.278197 6.220960 3.355115 4.117052 36 H 2.453566 7.246584 10.609804 6.048816 6.882563 37 H 4.423289 8.706635 11.363174 6.571832 7.290551 38 H 6.768763 10.780695 12.682185 7.975320 8.786042 39 H 7.115189 9.734078 9.767991 5.796434 7.455991 40 H 4.919348 7.364969 7.983188 3.631370 5.625894 41 H 6.569712 4.507202 2.584488 2.261353 3.778451 42 H 8.867836 4.502923 2.591051 5.991666 6.106267 43 H 7.360814 2.554630 4.506213 5.763784 5.426081 44 H 4.183477 2.295843 6.145152 3.359358 2.073678 45 H 3.538776 3.824919 6.766913 2.721652 2.044320 46 H 4.193426 4.642267 5.468442 2.623608 5.181677 47 H 3.433369 4.387888 6.569908 3.940017 5.961189 48 H 4.592871 3.471640 4.882134 3.367359 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433774 0.000000 9 N 9.150352 11.239209 7.628149 0.000000 10 C 1.317543 1.358377 5.740583 9.923151 0.000000 11 C 2.200591 1.319582 5.666457 11.312925 2.087823 12 C 2.440102 3.603158 3.364696 10.017029 3.477428 13 C 3.301029 4.419554 2.966894 9.999314 4.297003 14 C 4.615760 5.900849 2.476365 10.045209 5.734271 15 C 5.743697 6.938868 3.180559 10.374849 6.789091 16 C 4.730722 6.443262 1.300711 8.885525 6.000407 17 C 6.070638 8.069010 2.302828 7.749366 7.382725 18 C 5.265931 7.383796 1.381671 6.857001 6.569261 19 C 8.226182 10.372618 6.488058 1.157424 9.084238 20 C 5.639474 7.872983 2.467409 5.383526 6.861157 21 C 6.543089 8.787646 3.729528 4.825835 7.719344 22 C 7.257076 9.502088 4.874446 3.505135 8.325909 23 C 7.175874 9.386572 5.086505 2.591364 8.153993 24 C 6.359860 8.533593 4.254308 3.505569 7.342395 25 C 5.539196 7.738142 2.876189 4.826945 6.655111 26 C 4.021803 4.375268 4.426475 11.336555 4.656885 27 C 4.393918 4.490323 5.187810 11.513521 4.782472 28 C 5.474303 5.062745 6.533737 12.828741 5.625671 29 C 6.164383 5.512899 7.204709 13.912296 6.295237 30 C 5.905913 5.415592 6.681764 13.775872 6.200049 31 C 4.901799 4.864580 5.356422 12.552752 5.428507 32 H 2.098323 2.151024 6.363323 9.627855 1.081073 33 H 3.229524 2.146008 6.160075 12.258451 3.146860 34 H 3.252150 5.042281 1.918612 8.150424 4.395670 35 H 5.092262 6.131162 3.316610 10.936797 6.147740 36 H 6.945675 8.963544 3.345303 7.701513 8.242209 37 H 6.913850 9.108328 4.065491 5.629633 8.112994 38 H 8.084651 10.307619 5.830561 3.487448 9.120517 39 H 6.615183 8.680842 4.894463 3.488267 7.479095 40 H 5.133591 7.230873 2.532496 5.639868 6.228435 41 H 4.189767 4.565176 4.939096 10.715156 4.592507 42 H 7.109652 6.236682 8.277316 14.914500 7.118051 43 H 6.699432 6.080246 7.437636 14.682648 6.964966 44 H 3.266323 3.954846 4.073401 10.943985 4.121131 45 H 2.528036 4.182863 2.756418 9.188554 3.751830 46 H 5.641806 6.970859 3.005472 9.657306 6.672814 47 H 6.642234 7.926489 3.474431 10.554615 7.748803 48 H 6.090229 6.952533 4.187040 11.338830 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898161 3.918800 2.562606 1.535154 0.000000 16 C 5.462898 2.976889 2.526360 1.506947 2.481668 17 C 7.239456 4.809272 4.825164 3.916770 4.664938 18 C 6.687085 4.391052 4.274781 3.672810 4.350932 19 C 10.359561 8.947392 8.921853 8.919593 9.277983 20 C 7.392655 5.362213 5.284582 4.937096 5.489377 21 C 8.369172 6.395313 6.521581 6.142871 6.775346 22 C 9.241742 7.469139 7.585660 7.340089 7.892952 23 C 9.243460 7.657825 7.619680 7.538483 7.942968 24 C 8.369210 6.821647 6.595842 6.599879 6.886270 25 C 7.401474 5.630793 5.344822 5.240321 5.575381 26 C 3.313423 2.515639 1.525462 2.537343 2.997910 27 C 3.740110 3.584093 2.536407 3.621034 3.662579 28 C 4.397379 4.719192 3.806082 4.763615 4.651701 29 C 4.696383 5.076712 4.348454 5.118538 5.091576 30 C 4.358244 4.386370 3.844265 4.417069 4.633867 31 C 3.668097 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221895 6.638354 7.639456 33 H 1.080373 2.860421 3.598923 4.874857 5.922957 34 H 4.404450 2.664633 1.930539 2.481072 3.076176 35 H 4.909198 2.737902 2.163812 1.091708 2.153264 36 H 8.162273 5.770411 5.884704 4.952554 5.661447 37 H 8.609385 6.547530 6.810277 6.305176 7.047564 38 H 10.073372 8.327006 8.544615 8.268858 8.869993 39 H 8.619510 7.278222 6.937813 7.076264 7.229362 40 H 6.861715 5.149995 4.633857 4.619385 4.804959 41 H 4.036876 3.830739 2.733548 3.865124 3.816585 42 H 5.526396 6.123676 5.431264 6.168390 6.054340 43 H 4.998198 5.062707 4.689753 5.088636 5.344595 44 H 2.719636 1.089644 2.184943 2.812691 4.224810 45 H 3.297446 1.089273 2.176718 2.737931 4.183661 46 H 6.080913 4.222873 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244414 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027101 2.500914 3.716477 1.399133 22 C 5.973031 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761671 10.287687 6.766972 27 C 4.877199 7.243029 6.561262 10.529259 7.377174 28 C 6.126729 8.530425 7.909931 11.864798 8.754475 29 C 6.576020 8.989372 8.553694 12.909109 9.548787 30 C 5.870220 8.219305 7.962839 12.722172 9.092856 31 C 4.531562 6.861881 6.611888 11.478692 7.764398 32 H 6.787035 7.986816 7.085061 8.883237 7.166528 33 H 5.739706 7.646843 7.230622 11.274894 8.085938 34 H 2.439523 4.188737 3.174140 7.094002 3.779773 35 H 2.120372 4.267241 4.332032 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820150 2.742016 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022185 2.686913 4.590047 2.148122 41 H 4.899599 7.145152 6.289958 9.773806 6.919515 42 H 7.639159 10.054632 9.629205 13.927018 10.618563 43 H 6.511065 8.775824 8.659597 13.610902 9.864587 44 H 3.387169 5.160326 5.010093 9.858305 6.122585 45 H 2.569924 3.956478 3.547399 8.105414 4.479187 46 H 2.769311 4.791218 4.198034 8.597390 5.102091 47 H 2.685093 4.464691 4.392273 9.448332 5.588336 48 H 3.436944 5.698714 5.407160 10.257738 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031433 9.070339 9.025226 7.924660 6.718125 27 C 8.701705 9.608498 9.365056 8.151028 7.068828 28 C 10.081805 10.989886 10.723902 9.488900 8.429782 29 C 10.838650 11.845685 11.705919 10.526280 9.386628 30 C 10.316404 11.422366 11.444666 10.359971 9.132608 31 C 8.962943 10.091701 10.173522 9.140112 7.882085 32 H 7.934860 8.373516 8.096585 7.338553 6.842699 33 H 9.088274 10.046627 10.107724 9.217961 8.169372 34 H 5.104224 5.995053 5.838662 4.726285 3.538439 35 H 6.797005 8.065397 8.393763 7.543027 6.170858 36 H 2.929275 4.246332 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055500 8.680451 7.413512 6.432213 42 H 11.915349 12.911636 12.743471 11.543394 10.425205 43 H 11.040855 12.198898 12.304752 11.266714 10.006857 44 H 7.076349 8.228542 8.539534 7.771722 6.543293 45 H 5.409783 6.502845 6.797664 6.086119 4.904952 46 H 6.455212 7.444980 7.325334 6.172348 4.940641 47 H 6.782786 7.941763 8.097597 7.136063 5.821940 48 H 7.837320 8.942429 8.944939 7.838040 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625074 5.611911 6.428166 7.187774 7.199002 33 H 3.166867 3.691558 4.096228 4.084683 3.606284 34 H 3.200382 3.617372 4.999687 5.880585 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308989 8.318699 9.600878 10.029836 9.215963 37 H 8.331232 9.142004 10.507895 11.150841 10.504431 38 H 10.045602 10.629523 12.012668 12.838443 12.368638 39 H 8.148569 8.190959 9.476256 10.606187 10.581273 40 H 5.904624 6.138668 7.477539 8.484050 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988571 4.921035 4.976223 4.040811 45 H 3.461033 4.488504 5.708019 6.129329 5.423659 46 H 3.319627 3.649011 4.727629 5.433286 5.217085 47 H 4.007775 4.724214 5.633695 5.956783 5.404703 48 H 2.671910 3.194786 3.927238 4.236249 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465176 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434503 5.026275 4.983542 0.000000 35 H 2.828095 7.126640 4.779195 3.483164 0.000000 36 H 7.861195 8.797938 8.573818 5.229427 5.211596 37 H 9.129029 8.395918 9.261289 5.631964 6.806411 38 H 11.022533 9.126220 10.880890 7.017236 8.931432 39 H 9.437257 7.385043 9.495054 5.012515 8.081798 40 H 7.130541 6.482029 7.592280 2.756333 5.633061 41 H 3.363428 5.278323 4.255381 3.182952 4.521414 42 H 3.383810 7.965892 4.849022 6.933383 6.052602 43 H 2.132515 7.984678 4.102605 6.554029 4.562910 44 H 2.800505 5.158915 2.676945 3.644986 2.560717 45 H 4.099159 4.603023 3.783543 2.559568 3.028955 46 H 4.242056 7.415979 6.260346 2.653073 3.060131 47 H 4.428569 8.596703 6.840274 3.880964 2.513987 48 H 3.069160 7.887774 5.750820 3.754142 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317073 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221099 8.814521 10.098889 7.350822 5.456095 42 H 11.091098 12.233092 13.909587 11.582277 9.502361 43 H 9.723644 11.145083 13.113307 11.540830 9.239072 44 H 6.055973 7.086876 9.032283 8.286674 6.107860 45 H 4.864932 5.513054 7.318594 6.656000 4.598994 46 H 5.798749 6.885350 8.468917 6.399640 4.061916 47 H 5.351639 6.963119 8.869836 7.555765 5.164709 48 H 6.691873 8.110828 9.929620 8.105679 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975348 4.514473 0.000000 45 H 4.571328 7.187099 6.069808 1.770076 0.000000 46 H 3.490862 6.386954 6.050412 4.763260 4.411892 47 H 4.893541 6.869838 5.982841 4.908573 4.829297 48 H 3.558075 5.131266 4.544442 4.417572 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453609199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000009 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 568. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000075 0.000000777 0.000000316 2 9 0.000000407 0.000001137 0.000000672 3 9 -0.000000331 0.000000352 -0.000000144 4 8 -0.000000111 -0.000000132 -0.000000095 5 7 0.000000746 -0.000000048 0.000000303 6 7 0.000000833 -0.000000654 0.000000270 7 7 0.000001080 -0.000000465 0.000000420 8 7 -0.000000276 0.000000207 -0.000000085 9 7 -0.000000496 -0.000002133 -0.000001172 10 6 0.000000930 -0.000000915 0.000000217 11 6 0.000000898 -0.000000140 0.000000591 12 6 0.000000464 0.000000068 0.000000360 13 6 0.000000002 0.000000412 0.000000117 14 6 -0.000000191 0.000000651 0.000000170 15 6 -0.000000639 0.000000914 -0.000000027 16 6 0.000000031 0.000000352 0.000000078 17 6 -0.000000074 0.000000274 0.000000046 18 6 -0.000000172 -0.000000113 -0.000000086 19 6 -0.000000339 -0.000001850 -0.000000942 20 6 -0.000000223 -0.000000486 -0.000000361 21 6 -0.000000093 -0.000000705 -0.000000337 22 6 -0.000000171 -0.000001109 -0.000000534 23 6 -0.000000393 -0.000001342 -0.000000760 24 6 -0.000000476 -0.000001161 -0.000000826 25 6 -0.000000423 -0.000000736 -0.000000573 26 6 -0.000000031 0.000000570 0.000000263 27 6 -0.000000133 0.000000368 -0.000000003 28 6 -0.000000333 0.000000598 0.000000199 29 6 -0.000000050 0.000000961 0.000000321 30 6 0.000000167 0.000001149 0.000000542 31 6 0.000000127 0.000000940 0.000000516 32 1 0.000001046 -0.000001179 0.000000135 33 1 0.000000961 0.000000216 0.000000695 34 1 -0.000000200 -0.000000145 -0.000000175 35 1 -0.000000024 0.000001000 0.000000377 36 1 -0.000000035 0.000000279 0.000000097 37 1 0.000000078 -0.000000522 -0.000000140 38 1 -0.000000044 -0.000001258 -0.000000522 39 1 -0.000000649 -0.000001376 -0.000000969 40 1 -0.000000540 -0.000000626 -0.000000580 41 1 -0.000000324 0.000000071 -0.000000186 42 1 -0.000000098 0.000001104 0.000000405 43 1 0.000000270 0.000001452 0.000000752 44 1 0.000000665 0.000000490 0.000000582 45 1 0.000000536 0.000000072 0.000000367 46 1 -0.000000805 0.000000558 -0.000000254 47 1 -0.000000808 0.000001079 -0.000000044 48 1 -0.000000685 0.000001045 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002133 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 0.000000204 RMS 0.000000047 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 148 DE= -2.91D-11 DEPred=-1.53D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00290 0.00345 0.00382 0.00452 0.00741 Eigenvalues --- 0.00870 0.01040 0.01266 0.01597 0.01662 Eigenvalues --- 0.01850 0.01967 0.02103 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02354 0.02482 Eigenvalues --- 0.02525 0.02896 0.03149 0.03351 0.04392 Eigenvalues --- 0.04789 0.04860 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05994 0.06662 0.07106 0.07439 Eigenvalues --- 0.07737 0.08357 0.08530 0.09594 0.12778 Eigenvalues --- 0.15342 0.15453 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16111 0.16238 0.17304 0.17924 Eigenvalues --- 0.18891 0.19416 0.21451 0.22023 0.22062 Eigenvalues --- 0.22793 0.23052 0.23232 0.23398 0.23734 Eigenvalues --- 0.24122 0.24542 0.24798 0.24999 0.25035 Eigenvalues --- 0.25102 0.25325 0.25799 0.26555 0.27003 Eigenvalues --- 0.28328 0.29324 0.29485 0.30395 0.31049 Eigenvalues --- 0.33041 0.33376 0.33664 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34982 0.35159 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35721 Eigenvalues --- 0.35924 0.36007 0.36114 0.36220 0.37403 Eigenvalues --- 0.38922 0.40562 0.41075 0.42755 0.42991 Eigenvalues --- 0.43416 0.45239 0.45949 0.46115 0.46698 Eigenvalues --- 0.47202 0.47329 0.47467 0.47889 0.48071 Eigenvalues --- 0.48614 0.48760 0.49983 0.51441 0.52534 Eigenvalues --- 0.52938 0.53351 0.54350 0.55910 0.59965 Eigenvalues --- 0.64890 0.66667 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-5.52592824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89701397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 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1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.449234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926457 6.673988 2 9 0 -1.988324 10.819611 2.821628 3 9 0 2.368697 9.374728 -0.053920 4 8 0 1.084360 8.418116 4.470998 5 7 0 1.125691 11.198089 5.088918 6 7 0 2.144343 10.918951 5.933743 7 7 0 2.700494 12.625121 4.565936 8 7 0 -0.492536 7.381476 6.490038 9 7 0 3.769644 4.254581 11.989585 10 6 0 3.060428 11.797961 5.581534 11 6 0 1.478407 12.214605 4.284375 12 6 0 -0.101727 10.427984 5.116295 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351359 8.339594 4.374187 15 6 0 -1.369563 7.118392 3.444117 16 6 0 -1.478636 7.879728 5.803597 17 6 0 -2.193956 7.228458 8.034309 18 6 0 -0.874665 7.012504 7.765519 19 6 0 2.985515 4.722274 11.278223 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114464 6.371087 10.060132 22 6 0 0.818283 5.809777 10.914036 23 6 0 2.013886 5.301516 10.396975 24 6 0 2.264301 5.361370 9.023446 25 6 0 1.322284 5.921858 8.177759 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179540 9.294252 1.966893 28 6 0 1.284299 9.733451 0.659016 29 6 0 0.321850 10.524090 0.058196 30 6 0 -0.789950 10.885365 0.808466 31 6 0 -0.892051 10.445695 2.114859 32 1 0 4.019542 11.849471 6.077684 33 1 0 0.822122 12.620298 3.528129 34 1 0 0.911356 7.972164 5.323313 35 1 0 -2.207660 8.975382 4.141057 36 1 0 -2.744231 7.002614 8.934907 37 1 0 -1.027500 6.781872 10.475327 38 1 0 0.628984 5.770648 11.980292 39 1 0 3.191464 4.967054 8.624158 40 1 0 1.510918 5.962847 7.112281 41 1 0 1.954261 8.676511 2.399712 42 1 0 0.442376 10.846409 -0.968792 43 1 0 -1.578162 11.502474 0.394367 44 1 0 -0.929908 11.080877 4.842118 45 1 0 -0.239447 10.104761 6.147350 46 1 0 -0.487763 6.499153 3.616987 47 1 0 -2.260837 6.514981 3.627511 48 1 0 -1.377743 7.428458 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482510 3.870522 5.596293 2.848119 0.000000 6 N 5.978578 5.174366 6.187655 3.085022 1.352516 7 N 7.666085 5.318599 5.658464 4.507748 2.188592 8 N 2.551342 5.245511 7.415059 2.763648 4.375881 9 N 9.341927 12.661171 13.161481 9.004162 10.140118 10 C 7.255824 5.836450 6.173240 4.069580 2.084640 11 C 6.630216 4.012962 5.261019 3.821442 1.343503 12 C 4.118024 2.996351 5.826102 2.421318 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697666 3.803865 5.594810 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938474 4.278412 17 C 1.718345 6.333301 9.531197 4.985963 5.954272 18 C 2.539999 6.338482 8.788807 4.082572 5.355814 19 C 8.187284 11.551216 12.265531 7.975711 9.148914 20 C 3.984752 7.620254 9.489284 4.755734 6.054825 21 C 4.699586 8.700382 10.838911 6.071732 7.039240 22 C 6.072199 9.922829 11.636525 6.956075 7.941058 23 C 6.758094 10.190826 11.222217 6.759765 7.983353 24 C 6.291534 9.291919 9.925549 5.608988 7.130514 25 C 4.977336 7.977233 8.987649 4.475264 6.117041 26 C 5.273793 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654659 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613972 2.350146 4.948673 5.138930 30 C 6.924443 2.343768 3.605938 4.797342 4.699973 31 C 5.611080 1.356890 4.059933 3.683567 3.671840 32 H 8.044499 6.910642 6.815146 4.792800 3.126712 33 H 6.809624 3.411777 5.075106 4.314637 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278197 6.220960 3.355115 4.117049 36 H 2.453566 7.246589 10.609806 6.048822 6.882583 37 H 4.423287 8.706643 11.363191 6.571851 7.290584 38 H 6.768761 10.780698 12.682202 7.975334 8.786061 39 H 7.115191 9.734063 9.767987 5.796418 7.455947 40 H 4.919351 7.364955 7.983179 3.631347 5.625847 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867836 4.502923 2.591051 5.991666 6.106263 43 H 7.360817 2.554630 4.506213 5.763784 5.426075 44 H 4.183491 2.295841 6.145155 3.359359 2.073677 45 H 3.538800 3.824919 6.766913 2.721652 2.044321 46 H 4.193413 4.642266 5.468441 2.623609 5.181681 47 H 3.433349 4.387887 6.569906 3.940017 5.961190 48 H 4.592860 3.471638 4.882132 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447059 6.433773 0.000000 9 N 9.150337 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740581 9.923139 0.000000 11 C 2.200591 1.319582 5.666454 11.312913 2.087823 12 C 2.440103 3.603158 3.364687 10.017013 3.477428 13 C 3.301024 4.419556 2.966891 9.999311 4.297000 14 C 4.615759 5.900850 2.476367 10.045213 5.734270 15 C 5.743694 6.938870 3.180569 10.374868 6.789090 16 C 4.730729 6.443267 1.300711 8.885526 6.000414 17 C 6.070663 8.069029 2.302828 7.749366 7.382751 18 C 5.265942 7.383805 1.381671 6.857002 6.569273 19 C 8.226168 10.372609 6.488059 1.157424 9.084229 20 C 5.639477 7.872986 2.467409 5.383526 6.861162 21 C 6.543116 8.787669 3.729530 4.825835 7.719374 22 C 7.257094 9.502106 4.874448 3.505135 8.325931 23 C 7.175865 9.386567 5.086506 2.591364 8.153987 24 C 6.359824 8.533566 4.254308 3.505570 7.342362 25 C 5.539163 7.738117 2.876188 4.826946 6.655081 26 C 4.021793 4.375266 4.426475 11.336555 4.656875 27 C 4.393904 4.490325 5.187812 11.513526 4.782461 28 C 5.474288 5.062745 6.533739 12.828747 5.625657 29 C 6.164369 5.512893 7.204709 13.912299 6.295222 30 C 5.905901 5.415582 6.681763 13.775871 6.200034 31 C 4.901789 4.864572 5.356421 12.552749 5.428495 32 H 2.098323 2.151024 6.363322 9.627844 1.081073 33 H 3.229524 2.146008 6.160072 12.258439 3.146860 34 H 3.252144 5.042286 1.918612 8.150425 4.395670 35 H 5.092260 6.131158 3.316609 10.936796 6.147737 36 H 6.945707 8.963567 3.345303 7.701513 8.242241 37 H 6.913899 9.108371 4.065494 5.629633 8.113046 38 H 8.084683 10.307649 5.830563 3.487448 9.120555 39 H 6.615125 8.680796 4.894462 3.488268 7.479038 40 H 5.133532 7.230827 2.532494 5.639868 6.228380 41 H 4.189755 4.565185 4.939099 10.715164 4.592499 42 H 7.109637 6.236676 8.277317 14.914505 7.118035 43 H 6.699421 6.080233 7.437635 14.682645 6.964951 44 H 3.266325 3.954843 4.073389 10.943965 4.121132 45 H 2.528041 4.182863 2.756406 9.188532 3.751833 46 H 5.641804 6.970866 3.005485 9.657330 6.672815 47 H 6.642233 7.926491 3.474444 10.554638 7.748802 48 H 6.090222 6.952532 4.187049 11.338848 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239469 4.809282 4.825169 3.916770 4.664933 18 C 6.687089 4.391051 4.274782 3.672811 4.350936 19 C 10.359551 8.947377 8.921851 8.919596 9.278000 20 C 7.392654 5.362206 5.284582 4.937098 5.489387 21 C 8.369188 6.395319 6.521588 6.142874 6.775351 22 C 9.241752 7.469140 7.585665 7.340092 7.892961 23 C 9.243452 7.657811 7.619678 7.538486 7.942984 24 C 8.369184 6.821620 6.595832 6.599881 6.886291 25 C 7.401450 5.630767 5.344811 5.240322 5.575401 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740121 3.584094 2.536407 3.621033 3.662578 28 C 4.397389 4.719192 3.806082 4.763614 4.651699 29 C 4.696387 5.076713 4.348454 5.118538 5.091574 30 C 4.358241 4.386370 3.844265 4.417069 4.633865 31 C 3.668094 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598932 4.874859 5.922965 34 H 4.404457 2.664629 1.930538 2.481073 3.076181 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162289 5.770424 5.884710 4.952553 5.661439 37 H 8.609416 6.547551 6.810291 6.305180 7.047564 38 H 10.073392 8.327015 8.544625 8.268862 8.869999 39 H 8.619470 7.278185 6.937797 7.076265 7.229387 40 H 6.861675 5.149955 4.633837 4.619385 4.804985 41 H 4.036892 3.830740 2.733548 3.865124 3.816585 42 H 5.526399 6.123676 5.431264 6.168390 6.054338 43 H 4.998191 5.062706 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287687 6.766973 27 C 4.877200 7.243032 6.561265 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864804 8.754479 29 C 6.576020 8.989374 8.553696 12.909112 9.548789 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861884 6.611888 11.478689 7.764397 32 H 6.787043 7.986846 7.085076 8.883229 7.166537 33 H 5.739708 7.646850 7.230623 11.274883 8.085935 34 H 2.439524 4.188742 3.174144 7.094003 3.779775 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054633 9.629206 13.927023 10.618566 43 H 6.511065 8.775826 8.659597 13.610899 9.864586 44 H 3.387167 5.160332 5.010088 9.858286 6.122574 45 H 2.569928 3.956493 3.547397 8.105393 4.479176 46 H 2.769311 4.791212 4.198040 8.597412 5.102104 47 H 2.685093 4.464683 4.392279 9.448354 5.588349 48 H 3.436944 5.698709 5.407164 10.257756 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031440 9.070345 9.025226 7.924653 6.718118 27 C 8.701716 9.608509 9.365060 8.151025 7.068824 28 C 10.081815 10.989896 10.723907 9.488898 8.429779 29 C 10.838659 11.845693 11.705922 10.526277 9.386624 30 C 10.316410 11.422371 11.444666 10.359965 9.132602 31 C 8.962948 10.091704 10.173519 9.140104 7.882077 32 H 7.934897 8.373546 8.096582 7.338518 6.842668 33 H 9.088283 10.046632 10.107715 9.217940 8.169351 34 H 5.104235 5.995062 5.838663 4.726277 3.538429 35 H 6.797004 8.065397 8.393763 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055513 8.680458 7.413511 6.432210 42 H 11.915358 12.911645 12.743475 11.543392 10.425202 43 H 11.040859 12.198901 12.304749 11.266707 10.006850 44 H 7.076350 8.228538 8.539518 7.771694 6.543266 45 H 5.409788 6.502843 6.797645 6.086086 4.904920 46 H 6.455221 7.444993 7.325355 6.172375 4.940666 47 H 6.782789 7.941772 8.097617 7.136092 5.821967 48 H 7.837326 8.942438 8.944954 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611895 6.428146 7.187753 7.198985 33 H 3.166882 3.691584 4.096255 4.084702 3.606291 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308993 8.318702 9.600880 10.029838 9.215966 37 H 8.331246 9.142020 10.507911 11.150855 10.504442 38 H 10.045612 10.629537 12.012682 12.838454 12.368646 39 H 8.148556 8.190950 9.476249 10.606179 10.581262 40 H 5.904608 6.138655 7.477528 8.484040 8.322455 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007774 4.724213 5.633692 5.956781 5.404700 48 H 2.671908 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026272 4.983552 0.000000 35 H 2.828096 7.126637 4.779191 3.483164 0.000000 36 H 7.861198 8.797976 8.573826 5.229432 5.211595 37 H 9.129040 8.395979 9.261311 5.631981 6.806412 38 H 11.022540 9.126267 10.880903 7.017249 8.931432 39 H 9.437244 7.384979 9.495021 5.012500 8.081796 40 H 7.130527 6.481970 7.592248 2.756308 5.633060 41 H 3.363428 5.278309 4.255410 3.182954 4.521414 42 H 3.383810 7.965870 4.849040 6.933384 6.052602 43 H 2.132516 7.984661 4.102605 6.554029 4.562910 44 H 2.800506 5.158916 2.676937 3.644982 2.560712 45 H 4.099160 4.603027 3.783539 2.559562 3.028955 46 H 4.242055 7.415978 6.260359 2.653081 3.060131 47 H 4.428567 8.596702 6.840278 3.880970 2.513987 48 H 3.069158 7.887766 5.750828 3.754147 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098906 7.350814 5.456082 42 H 11.091100 12.233105 13.909599 11.582271 9.502352 43 H 9.723646 11.145092 13.113313 11.540819 9.239061 44 H 6.055982 7.086890 9.032286 8.286637 6.107823 45 H 4.864950 5.513076 7.318601 6.655957 4.598948 46 H 5.798742 6.885352 8.468927 6.399672 4.061949 47 H 5.351627 6.963112 8.869839 7.555802 5.164747 48 H 6.691866 8.110828 9.929627 8.105704 5.719943 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490863 6.386952 6.050410 4.763258 4.411894 47 H 4.893541 6.869835 5.982838 4.908568 4.829299 48 H 3.558074 5.131262 4.544439 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452630673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2038 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000097 0.000000737 0.000000258 2 9 0.000000254 0.000001175 0.000000710 3 9 -0.000000463 0.000000407 -0.000000049 4 8 -0.000000232 0.000000026 -0.000000124 5 7 0.000000700 -0.000000489 0.000000605 6 7 0.000000572 -0.000000499 0.000000003 7 7 0.000001342 -0.000000512 0.000000512 8 7 -0.000000122 -0.000000087 -0.000000181 9 7 -0.000000484 -0.000002156 -0.000001186 10 6 0.000000990 -0.000000713 0.000000259 11 6 0.000000836 -0.000000183 0.000000508 12 6 0.000000594 0.000000392 0.000000404 13 6 0.000000151 0.000000293 0.000000220 14 6 -0.000000185 0.000000670 0.000000170 15 6 -0.000000683 0.000000797 -0.000000078 16 6 -0.000000410 0.000000635 0.000000030 17 6 -0.000000010 0.000000299 0.000000077 18 6 -0.000000254 -0.000000058 0.000000066 19 6 -0.000000318 -0.000001847 -0.000000887 20 6 -0.000000216 -0.000000506 -0.000000420 21 6 -0.000000051 -0.000000675 -0.000000292 22 6 -0.000000221 -0.000001062 -0.000000500 23 6 -0.000000403 -0.000001339 -0.000000805 24 6 -0.000000505 -0.000001205 -0.000000875 25 6 -0.000000458 -0.000000776 -0.000000567 26 6 0.000000036 0.000000543 0.000000204 27 6 -0.000000313 0.000000399 0.000000142 28 6 -0.000000098 0.000000550 -0.000000019 29 6 -0.000000074 0.000000954 0.000000382 30 6 0.000000062 0.000001159 0.000000592 31 6 0.000000348 0.000000871 0.000000401 32 1 0.000001027 -0.000001182 0.000000156 33 1 0.000000932 0.000000221 0.000000583 34 1 -0.000000148 -0.000000114 -0.000000194 35 1 -0.000000010 0.000000943 0.000000400 36 1 -0.000000030 0.000000289 0.000000084 37 1 0.000000099 -0.000000460 -0.000000145 38 1 -0.000000010 -0.000001220 -0.000000526 39 1 -0.000000651 -0.000001419 -0.000000966 40 1 -0.000000546 -0.000000652 -0.000000595 41 1 -0.000000310 0.000000074 -0.000000149 42 1 -0.000000074 0.000001104 0.000000383 43 1 0.000000260 0.000001449 0.000000747 44 1 0.000000704 0.000000440 0.000000651 45 1 0.000000541 0.000000040 0.000000288 46 1 -0.000000800 0.000000574 -0.000000259 47 1 -0.000000783 0.000001083 -0.000000051 48 1 -0.000000681 0.000001032 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 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 0.000000220 RMS 0.000000055 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= -9.09D-13 DEPred=-1.45D-11 R= 6.28D-02 Trust test= 6.28D-02 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00290 0.00345 0.00382 0.00452 0.00741 Eigenvalues --- 0.00870 0.01040 0.01266 0.01597 0.01662 Eigenvalues --- 0.01850 0.01967 0.02103 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02354 0.02482 Eigenvalues --- 0.02525 0.02896 0.03149 0.03351 0.04392 Eigenvalues --- 0.04789 0.04860 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05994 0.06662 0.07106 0.07439 Eigenvalues --- 0.07737 0.08357 0.08530 0.09594 0.12778 Eigenvalues --- 0.15342 0.15453 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16111 0.16238 0.17304 0.17924 Eigenvalues --- 0.18891 0.19416 0.21451 0.22023 0.22062 Eigenvalues --- 0.22793 0.23052 0.23232 0.23398 0.23734 Eigenvalues --- 0.24122 0.24542 0.24798 0.24999 0.25035 Eigenvalues --- 0.25102 0.25325 0.25799 0.26555 0.27003 Eigenvalues --- 0.28328 0.29324 0.29485 0.30395 0.31049 Eigenvalues --- 0.33041 0.33376 0.33664 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34982 0.35159 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35721 Eigenvalues --- 0.35924 0.36007 0.36114 0.36220 0.37403 Eigenvalues --- 0.38922 0.40562 0.41075 0.42755 0.42991 Eigenvalues --- 0.43416 0.45239 0.45949 0.46115 0.46698 Eigenvalues --- 0.47202 0.47329 0.47467 0.47889 0.48071 Eigenvalues --- 0.48614 0.48760 0.49983 0.51441 0.52534 Eigenvalues --- 0.52938 0.53351 0.54350 0.55910 0.59965 Eigenvalues --- 0.64890 0.66667 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.69234531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89701395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 -0.00000 -0.00000 -3.11633 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03444 D14 -1.55818 -0.00000 0.00000 -0.00001 -0.00001 -1.55819 D15 2.58268 -0.00000 0.00000 -0.00001 -0.00001 2.58267 D16 0.54315 -0.00000 0.00000 -0.00001 -0.00001 0.54314 D17 1.55403 -0.00000 0.00000 -0.00001 -0.00001 1.55402 D18 -0.58829 -0.00000 0.00000 -0.00001 -0.00001 -0.58830 D19 -2.62783 -0.00000 0.00000 -0.00001 -0.00001 -2.62784 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12023 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01306 -0.00000 0.00000 0.00000 0.00000 0.01306 D29 -3.14050 -0.00000 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D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000023 0.000004 NO Predicted change in Energy=-1.426937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926488 6.673999 2 9 0 -1.988333 10.819597 2.821615 3 9 0 2.368711 9.374735 -0.053911 4 8 0 1.084363 8.418131 4.471006 5 7 0 1.125678 11.198101 5.088918 6 7 0 2.144322 10.918975 5.933756 7 7 0 2.700481 12.625135 4.565940 8 7 0 -0.492536 7.381471 6.490036 9 7 0 3.769637 4.254541 11.989568 10 6 0 3.060407 11.797985 5.581549 11 6 0 1.478398 12.214611 4.284370 12 6 0 -0.101738 10.427993 5.116291 13 6 0 -0.055008 9.191341 4.180186 14 6 0 -1.351355 8.339592 4.374187 15 6 0 -1.369546 7.118383 3.444124 16 6 0 -1.478633 7.879733 5.803600 17 6 0 -2.193947 7.228487 8.034320 18 6 0 -0.874661 7.012513 7.765522 19 6 0 2.985511 4.722242 11.278209 20 6 0 0.120908 6.429461 8.682174 21 6 0 -0.114447 6.371108 10.060135 22 6 0 0.818297 5.809788 10.914035 23 6 0 2.013884 5.301496 10.396966 24 6 0 2.264284 5.361328 9.023433 25 6 0 1.322270 5.921827 8.177750 26 6 0 0.070373 9.649149 2.730453 27 6 0 1.179546 9.294257 1.966898 28 6 0 1.284307 9.733452 0.659020 29 6 0 0.321855 10.524082 0.058193 30 6 0 -0.789951 10.885351 0.808457 31 6 0 -0.892054 10.445686 2.114851 32 1 0 4.019516 11.849504 6.077709 33 1 0 0.822119 12.620294 3.528113 34 1 0 0.911358 7.972173 5.323318 35 1 0 -2.207659 8.975372 4.141050 36 1 0 -2.744219 7.002655 8.934923 37 1 0 -1.027470 6.781918 10.475335 38 1 0 0.629010 5.770676 11.980293 39 1 0 3.191434 4.966987 8.624139 40 1 0 1.510893 5.962799 7.112269 41 1 0 1.954270 8.676524 2.399723 42 1 0 0.442382 10.846397 -0.968796 43 1 0 -1.578167 11.502452 0.394352 44 1 0 -0.929920 11.080881 4.842108 45 1 0 -0.239462 10.104773 6.147346 46 1 0 -0.487741 6.499153 3.617000 47 1 0 -2.260816 6.514967 3.627519 48 1 0 -1.377726 7.428444 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918409 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647494 4.234263 4.799949 0.000000 5 N 5.482485 3.870528 5.596292 2.848115 0.000000 6 N 5.978548 5.174372 6.187663 3.085024 1.352515 7 N 7.666059 5.318610 5.658462 4.507742 2.188593 8 N 2.551342 5.245515 7.415057 2.763649 4.375890 9 N 9.341927 12.661182 13.161472 9.004163 10.140144 10 C 7.255794 5.836459 6.173249 4.069579 2.084640 11 C 6.630194 4.012971 5.261011 3.821434 1.343503 12 C 4.118002 2.996353 5.826101 2.421317 1.449264 13 C 4.045236 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875241 2.438907 3.849365 15 C 3.697682 3.803866 5.594813 2.960659 5.057231 16 C 1.734486 4.218391 7.165718 2.938474 4.278408 17 C 1.718345 6.333296 9.531196 4.985958 5.954253 18 C 2.539999 6.338483 8.788804 4.082570 5.355811 19 C 8.187284 11.551226 12.265523 7.975711 9.148937 20 C 3.984752 7.620259 9.489280 4.755733 6.054831 21 C 4.699587 8.700383 10.838900 6.071722 7.039231 22 C 6.072200 9.922832 11.636514 6.956067 7.941057 23 C 6.758094 10.190834 11.222210 6.759765 7.983372 24 C 6.291533 9.291932 9.925549 5.608998 7.130551 25 C 4.977334 7.977244 8.987650 4.475275 6.117075 26 C 5.273787 2.369921 3.620821 2.360742 3.012520 27 C 6.427623 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668443 29 C 7.836240 3.613972 2.350146 4.948672 5.138933 30 C 6.924437 2.343768 3.605938 4.797342 4.699978 31 C 5.611073 1.356890 4.059932 3.683567 3.671845 32 H 8.044467 6.910651 6.815160 4.792801 3.126712 33 H 6.809607 3.411787 5.075086 4.314626 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241525 35 H 2.847754 2.278196 6.220960 3.355115 4.117052 36 H 2.453566 7.246581 10.609804 6.048816 6.882560 37 H 4.423290 8.706637 11.363175 6.571834 7.290556 38 H 6.768763 10.780699 12.682187 7.975322 8.786050 39 H 7.115189 9.734079 9.767991 5.796435 7.455999 40 H 4.919348 7.364969 7.983188 3.631371 5.625898 41 H 6.569713 4.507202 2.584488 2.261353 3.778450 42 H 8.867834 4.502923 2.591051 5.991666 6.106267 43 H 7.360811 2.554630 4.506214 5.763783 5.426081 44 H 4.183469 2.295844 6.145153 3.359359 2.073677 45 H 3.538771 3.824920 6.766913 2.721652 2.044320 46 H 4.193429 4.642267 5.468443 2.623607 5.181677 47 H 3.433374 4.387888 6.569909 3.940016 5.961189 48 H 4.592874 3.471640 4.882135 3.367358 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447066 6.433779 0.000000 9 N 9.150366 11.239226 7.628149 0.000000 10 C 1.317543 1.358377 5.740588 9.923168 0.000000 11 C 2.200591 1.319583 5.666461 11.312938 2.087823 12 C 2.440102 3.603158 3.364698 10.017035 3.477428 13 C 3.301027 4.419555 2.966895 9.999317 4.297002 14 C 4.615759 5.900850 2.476365 10.045209 5.734271 15 C 5.743695 6.938869 3.180557 10.374845 6.789090 16 C 4.730723 6.443263 1.300711 8.885526 6.000408 17 C 6.070638 8.069008 2.302828 7.749366 7.382725 18 C 5.265935 7.383800 1.381671 6.857002 6.569265 19 C 8.226194 10.372633 6.488058 1.157424 9.084254 20 C 5.639481 7.872990 2.467409 5.383526 6.861165 21 C 6.543099 8.787654 3.729529 4.825835 7.719354 22 C 7.257087 9.502099 4.874447 3.505136 8.325921 23 C 7.175886 9.386585 5.086505 2.591364 8.154007 24 C 6.359870 8.533605 4.254308 3.505570 7.342407 25 C 5.539203 7.738151 2.876188 4.826946 6.655120 26 C 4.021799 4.375268 4.426476 11.336558 4.656882 27 C 4.393912 4.490324 5.187811 11.513523 4.782468 28 C 5.474297 5.062747 6.533738 12.828743 5.625667 29 C 6.164378 5.512900 7.204709 13.912298 6.295233 30 C 5.905910 5.415592 6.681764 13.775875 6.200046 31 C 4.901797 4.864580 5.356423 12.552755 5.428504 32 H 2.098323 2.151024 6.363328 9.627875 1.081073 33 H 3.229524 2.146008 6.160079 12.258463 3.146860 34 H 3.252149 5.042285 1.918613 8.150426 4.395672 35 H 5.092261 6.131161 3.316610 10.936798 6.147740 36 H 6.945675 8.963541 3.345303 7.701513 8.242208 37 H 6.913859 9.108335 4.065492 5.629633 8.113003 38 H 8.084663 10.307630 5.830562 3.487448 9.120530 39 H 6.615192 8.680855 4.894463 3.488268 7.479108 40 H 5.133596 7.230881 2.532495 5.639868 6.228442 41 H 4.189760 4.565178 4.939098 10.715158 4.592502 42 H 7.109647 6.236683 8.277316 14.914503 7.118047 43 H 6.699430 6.080245 7.437637 14.682651 6.964964 44 H 3.266324 3.954845 4.073402 10.943991 4.121131 45 H 2.528037 4.182863 2.756420 9.188560 3.751830 46 H 5.641803 6.970861 3.005469 9.657300 6.672813 47 H 6.642233 7.926491 3.474428 10.554608 7.748802 48 H 6.090226 6.952534 4.187038 11.338825 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462898 2.976888 2.526360 1.506947 2.481668 17 C 7.239452 4.809269 4.825163 3.916770 4.664939 18 C 6.687087 4.391053 4.274781 3.672810 4.350931 19 C 10.359573 8.947398 8.921856 8.919593 9.277979 20 C 7.392660 5.362216 5.284584 4.937096 5.489375 21 C 8.369178 6.395316 6.521583 6.142872 6.775344 22 C 9.241750 7.469144 7.585662 7.340089 7.892949 23 C 9.243470 7.657830 7.619682 7.538483 7.942964 24 C 8.369219 6.821651 6.595844 6.599879 6.886266 25 C 7.401481 5.630796 5.344823 5.240320 5.575377 26 C 3.313426 2.515639 1.525462 2.537343 2.997910 27 C 3.740114 3.584093 2.536407 3.621034 3.662580 28 C 4.397384 4.719192 3.806082 4.763615 4.651701 29 C 4.696387 5.076713 4.348454 5.118538 5.091576 30 C 4.358246 4.386371 3.844265 4.417069 4.633866 31 C 3.668099 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221893 6.638353 7.639454 33 H 1.080373 2.860420 3.598927 4.874859 5.922962 34 H 4.404455 2.664634 1.930539 2.481071 3.076174 35 H 4.909198 2.737902 2.163812 1.091708 2.153264 36 H 8.162268 5.770407 5.884703 4.952554 5.661448 37 H 8.609389 6.547534 6.810279 6.305177 7.047563 38 H 10.073380 8.327012 8.544618 8.268859 8.869990 39 H 8.619521 7.278226 6.937814 7.076262 7.229357 40 H 6.861721 5.149996 4.633857 4.619383 4.804955 41 H 4.036881 3.830738 2.733548 3.865125 3.816587 42 H 5.526400 6.123676 5.431264 6.168390 6.054340 43 H 4.998199 5.062707 4.689753 5.088635 5.344594 44 H 2.719634 1.089644 2.184943 2.812690 4.224810 45 H 3.297445 1.089273 2.176718 2.737931 4.183661 46 H 6.080916 4.222873 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884181 4.244414 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287690 6.766973 27 C 4.877199 7.243029 6.561262 10.529261 7.377175 28 C 6.126729 8.530425 7.909932 11.864800 8.754476 29 C 6.576019 8.989371 8.553694 12.909111 9.548788 30 C 5.870219 8.219304 7.962839 12.722175 9.092857 31 C 4.531562 6.861880 6.611888 11.478695 7.764398 32 H 6.787036 7.986817 7.085066 8.883255 7.166537 33 H 5.739706 7.646838 7.230623 11.274905 8.085942 34 H 2.439523 4.188737 3.174141 7.094004 3.779774 35 H 2.120371 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022186 2.686913 4.590047 2.148122 41 H 4.899600 7.145152 6.289959 9.773807 6.919516 42 H 7.639158 10.054631 9.629205 13.927021 10.618564 43 H 6.511064 8.775823 8.659597 13.610905 9.864587 44 H 3.387167 5.160321 5.010092 9.858310 6.122586 45 H 2.569924 3.956475 3.547399 8.105420 4.479189 46 H 2.769311 4.791219 4.198033 8.597384 5.102088 47 H 2.685093 4.464693 4.392272 9.448326 5.588333 48 H 3.436944 5.698715 5.407159 10.257735 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031434 9.070341 9.025228 7.924661 6.718126 27 C 8.701707 9.608500 9.365058 8.151029 7.068829 28 C 10.081807 10.989887 10.723903 9.488901 8.429782 29 C 10.838652 11.845687 11.705921 10.526281 9.386628 30 C 10.316406 11.422369 11.444668 10.359972 9.132608 31 C 8.962945 10.091703 10.173524 9.140113 7.882085 32 H 7.934872 8.373530 8.096601 7.338566 6.842709 33 H 9.088278 10.046634 10.107732 9.217970 8.169378 34 H 5.104226 5.995055 5.838663 4.726286 3.538440 35 H 6.797006 8.065399 8.393764 7.543027 6.170858 36 H 2.929275 4.246332 5.260328 5.271328 4.275258 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262956 9.055502 8.680453 7.413513 6.432214 42 H 11.915351 12.911638 12.743472 11.543395 10.425205 43 H 11.040856 12.198900 12.304753 11.266715 10.006857 44 H 7.076352 8.228546 8.539538 7.771725 6.543295 45 H 5.409787 6.502850 6.797669 6.086122 4.904955 46 H 6.455209 7.444977 7.325329 6.172343 4.940636 47 H 6.782783 7.941759 8.097591 7.136057 5.821935 48 H 7.837318 8.942426 8.944935 7.838036 6.554880 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625070 5.611905 6.428159 7.187768 7.198999 33 H 3.166874 3.691567 4.096239 4.084693 3.606290 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094398 36 H 7.308988 8.318699 9.600878 10.029835 9.215962 37 H 8.331234 9.142006 10.507897 11.150843 10.504433 38 H 10.045604 10.629525 12.012670 12.838445 12.368641 39 H 8.148570 8.190959 9.476256 10.606187 10.581273 40 H 5.904623 6.138668 7.477539 8.484049 8.322466 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319628 3.649012 4.727630 5.433286 5.217085 47 H 4.007775 4.724215 5.633695 5.956783 5.404702 48 H 2.671911 3.194787 3.927239 4.236249 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465173 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026276 4.983548 0.000000 35 H 2.828095 7.126639 4.779195 3.483164 0.000000 36 H 7.861193 8.797939 8.573811 5.229427 5.211596 37 H 9.129032 8.395928 9.261291 5.631966 6.806413 38 H 11.022536 9.126236 10.880897 7.017239 8.931433 39 H 9.437258 7.385057 9.495064 5.012516 8.081797 40 H 7.130540 6.482037 7.592287 2.756334 5.633060 41 H 3.363428 5.278316 4.255391 3.182952 4.521414 42 H 3.383810 7.965886 4.849031 6.933383 6.052601 43 H 2.132515 7.984675 4.102609 6.554029 4.562909 44 H 2.800507 5.158915 2.676942 3.644987 2.560716 45 H 4.099160 4.603024 3.783542 2.559568 3.028955 46 H 4.242056 7.415977 6.260352 2.653071 3.060131 47 H 4.428569 8.596702 6.840277 3.880962 2.513988 48 H 3.069160 7.887771 5.750826 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814523 10.098891 7.350822 5.456095 42 H 11.091097 12.233094 13.909590 11.582277 9.502361 43 H 9.723641 11.145085 13.113310 11.540831 9.239072 44 H 6.055968 7.086878 9.032288 8.286677 6.107860 45 H 4.864928 5.513058 7.318600 6.656004 4.598995 46 H 5.798751 6.885348 8.468913 6.399633 4.061911 47 H 5.351641 6.963117 8.869831 7.555758 5.164703 48 H 6.691874 8.110827 9.929618 8.105674 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975350 4.514474 0.000000 45 H 4.571327 7.187100 6.069809 1.770075 0.000000 46 H 3.490864 6.386954 6.050411 4.763259 4.411891 47 H 4.893543 6.869838 5.982840 4.908572 4.829297 48 H 3.558076 5.131266 4.544441 4.417572 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452096293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000013 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2958 2782. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000278 0.000000714 0.000000295 2 9 0.000000441 0.000001139 0.000000680 3 9 -0.000000368 0.000000341 -0.000000131 4 8 -0.000000069 -0.000000120 -0.000000138 5 7 0.000000771 0.000000169 0.000000246 6 7 0.000000978 -0.000000796 0.000000369 7 7 0.000000881 -0.000000589 0.000000468 8 7 -0.000000293 0.000000274 0.000000085 9 7 -0.000000397 -0.000002151 -0.000001079 10 6 0.000000961 -0.000000884 0.000000157 11 6 0.000000966 -0.000000006 0.000000478 12 6 0.000000415 -0.000000008 0.000000382 13 6 -0.000000054 0.000000408 0.000000132 14 6 -0.000000164 0.000000731 0.000000133 15 6 -0.000000618 0.000000898 -0.000000013 16 6 0.000000228 0.000000241 0.000000275 17 6 -0.000000088 0.000000196 0.000000051 18 6 -0.000000041 -0.000000014 -0.000000434 19 6 -0.000000659 -0.000001689 -0.000001224 20 6 -0.000000259 -0.000000504 -0.000000325 21 6 -0.000000117 -0.000000754 -0.000000363 22 6 -0.000000001 -0.000001231 -0.000000589 23 6 -0.000000268 -0.000001384 -0.000000706 24 6 -0.000000478 -0.000001122 -0.000000609 25 6 -0.000000417 -0.000000712 -0.000000562 26 6 -0.000000009 0.000000551 0.000000288 27 6 -0.000000063 0.000000315 -0.000000103 28 6 -0.000000359 0.000000603 0.000000203 29 6 -0.000000012 0.000000948 0.000000342 30 6 0.000000224 0.000001160 0.000000496 31 6 -0.000000033 0.000001044 0.000000536 32 1 0.000001048 -0.000001208 0.000000127 33 1 0.000000974 0.000000205 0.000000758 34 1 -0.000000224 -0.000000175 -0.000000120 35 1 -0.000000050 0.000001027 0.000000354 36 1 -0.000000059 0.000000259 0.000000107 37 1 0.000000039 -0.000000564 -0.000000151 38 1 -0.000000070 -0.000001295 -0.000000536 39 1 -0.000000653 -0.000001299 -0.000000958 40 1 -0.000000534 -0.000000574 -0.000000577 41 1 -0.000000331 0.000000039 -0.000000187 42 1 -0.000000099 0.000001105 0.000000420 43 1 0.000000283 0.000001471 0.000000771 44 1 0.000000655 0.000000511 0.000000552 45 1 0.000000536 0.000000044 0.000000405 46 1 -0.000000819 0.000000559 -0.000000257 47 1 -0.000000831 0.000001073 -0.000000040 48 1 -0.000000686 0.000001055 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 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 0.000000777 RMS 0.000000152 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 150 DE= 1.73D-11 DEPred=-1.43D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00290 0.00345 0.00382 0.00452 0.00741 Eigenvalues --- 0.00870 0.01040 0.01266 0.01597 0.01662 Eigenvalues --- 0.01850 0.01967 0.02103 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02230 0.02235 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02354 0.02482 Eigenvalues --- 0.02525 0.02896 0.03149 0.03351 0.04392 Eigenvalues --- 0.04789 0.04860 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05994 0.06662 0.07106 0.07439 Eigenvalues --- 0.07737 0.08357 0.08530 0.09594 0.12778 Eigenvalues --- 0.15342 0.15453 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16111 0.16238 0.17304 0.17924 Eigenvalues --- 0.18891 0.19416 0.21451 0.22023 0.22062 Eigenvalues --- 0.22793 0.23052 0.23232 0.23398 0.23734 Eigenvalues --- 0.24122 0.24542 0.24798 0.24999 0.25035 Eigenvalues --- 0.25102 0.25325 0.25799 0.26555 0.27003 Eigenvalues --- 0.28328 0.29324 0.29485 0.30395 0.31049 Eigenvalues --- 0.33041 0.33376 0.33664 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34982 0.35159 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35721 Eigenvalues --- 0.35924 0.36007 0.36114 0.36220 0.37403 Eigenvalues --- 0.38922 0.40562 0.41075 0.42755 0.42991 Eigenvalues --- 0.43416 0.45239 0.45949 0.46115 0.46698 Eigenvalues --- 0.47202 0.47329 0.47467 0.47889 0.48071 Eigenvalues --- 0.48614 0.48760 0.49983 0.51441 0.52534 Eigenvalues --- 0.52938 0.53351 0.54350 0.55910 0.59965 Eigenvalues --- 0.64890 0.66667 1.31007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.98883598D-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= 2.89701398D-03 Quartic linear search produced a step of -0.58573. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -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 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.045417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926480 6.673995 2 9 0 -1.988329 10.819608 2.821624 3 9 0 2.368696 9.374728 -0.053920 4 8 0 1.084362 8.418128 4.471001 5 7 0 1.125686 11.198095 5.088919 6 7 0 2.144332 10.918963 5.933752 7 7 0 2.700494 12.625121 4.565935 8 7 0 -0.492536 7.381473 6.490037 9 7 0 3.769639 4.254563 11.989578 10 6 0 3.060420 11.797968 5.581543 11 6 0 1.478408 12.214603 4.284370 12 6 0 -0.101732 10.427991 5.116293 13 6 0 -0.055008 9.191340 4.180185 14 6 0 -1.351356 8.339593 4.374187 15 6 0 -1.369547 7.118385 3.444124 16 6 0 -1.478634 7.879733 5.803599 17 6 0 -2.193951 7.228477 8.034315 18 6 0 -0.874663 7.012509 7.765521 19 6 0 2.985512 4.722259 11.278217 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114462 6.371087 10.060132 22 6 0 0.818283 5.809772 10.914034 23 6 0 2.013884 5.301506 10.396971 24 6 0 2.264296 5.361359 9.023442 25 6 0 1.322280 5.921852 8.177756 26 6 0 0.070371 9.649151 2.730453 27 6 0 1.179539 9.294254 1.966893 28 6 0 1.284297 9.733450 0.659015 29 6 0 0.321847 10.524087 0.058193 30 6 0 -0.789954 10.885361 0.808462 31 6 0 -0.892055 10.445693 2.114856 32 1 0 4.019531 11.849482 6.077698 33 1 0 0.822129 12.620291 3.528116 34 1 0 0.911357 7.972170 5.323313 35 1 0 -2.207660 8.975373 4.141050 36 1 0 -2.744225 7.002641 8.934916 37 1 0 -1.027495 6.781877 10.475329 38 1 0 0.628986 5.770644 11.980291 39 1 0 3.191457 4.967038 8.624151 40 1 0 1.510913 5.962840 7.112278 41 1 0 1.954261 8.676516 2.399714 42 1 0 0.442373 10.846403 -0.968796 43 1 0 -1.578168 11.502466 0.394361 44 1 0 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6.333297 9.531196 4.985962 5.954261 18 C 2.539999 6.338483 8.788806 4.082574 5.355812 19 C 8.187284 11.551222 12.265531 7.975713 9.148924 20 C 3.984752 7.620258 9.489284 4.755737 6.054829 21 C 4.699586 8.700386 10.838911 6.071733 7.039242 22 C 6.072198 9.922834 11.636525 6.956076 7.941064 23 C 6.758094 10.190831 11.222217 6.759768 7.983363 24 C 6.291534 9.291924 9.925550 5.608993 7.130526 25 C 4.977336 7.977237 8.987649 4.475269 6.117051 26 C 5.273788 2.369921 3.620821 2.360742 3.012521 27 C 6.427622 3.618378 2.346115 2.654659 3.657124 28 C 7.590383 4.070221 1.346432 4.037485 4.668446 29 C 7.836239 3.613972 2.350146 4.948673 5.138934 30 C 6.924437 2.343768 3.605938 4.797342 4.699978 31 C 5.611074 1.356890 4.059932 3.683567 3.671844 32 H 8.044477 6.910647 6.815161 4.792795 3.126712 33 H 6.809614 3.411783 5.075089 4.314623 2.133282 34 H 4.117646 4.772267 5.745054 0.977366 3.241523 35 H 2.847754 2.278200 6.220956 3.355115 4.117055 36 H 2.453566 7.246583 10.609804 6.048820 6.882568 37 H 4.423287 8.706646 11.363190 6.571850 7.290582 38 H 6.768761 10.780703 12.682202 7.975335 8.786065 39 H 7.115191 9.734068 9.767988 5.796424 7.455961 40 H 4.919352 7.364958 7.983180 3.631354 5.625858 41 H 6.569712 4.507202 2.584488 2.261353 3.778455 42 H 8.867832 4.502923 2.591051 5.991666 6.106268 43 H 7.360811 2.554630 4.506214 5.763784 5.426080 44 H 4.183477 2.295841 6.145155 3.359359 2.073677 45 H 3.538780 3.824918 6.766915 2.721652 2.044320 46 H 4.193425 4.642273 5.468437 2.623602 5.181673 47 H 3.433367 4.387897 6.569902 3.940013 5.961188 48 H 4.592869 3.471650 4.882127 3.367355 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433775 0.000000 9 N 9.150349 11.239208 7.628149 0.000000 10 C 1.317543 1.358377 5.740583 9.923149 0.000000 11 C 2.200591 1.319583 5.666458 11.312923 2.087823 12 C 2.440102 3.603158 3.364695 10.017025 3.477428 13 C 3.301026 4.419552 2.966895 9.999316 4.296999 14 C 4.615759 5.900848 2.476366 10.045210 5.734269 15 C 5.743692 6.938865 3.180558 10.374850 6.789085 16 C 4.730723 6.443263 1.300711 8.885525 6.000407 17 C 6.070647 8.069016 2.302828 7.749366 7.382734 18 C 5.265937 7.383801 1.381671 6.857002 6.569267 19 C 8.226179 10.372617 6.488058 1.157424 9.084237 20 C 5.639478 7.872987 2.467409 5.383526 6.861162 21 C 6.543114 8.787669 3.729531 4.825835 7.719371 22 C 7.257096 9.502108 4.874448 3.505135 8.325932 23 C 7.175874 9.386573 5.086505 2.591364 8.153994 24 C 6.359838 8.533574 4.254307 3.505570 7.342372 25 C 5.539174 7.738123 2.876186 4.826946 6.655089 26 C 4.021799 4.375265 4.426477 11.336559 4.656880 27 C 4.393914 4.490323 5.187813 11.513528 4.782467 28 C 5.474299 5.062746 6.533739 12.828749 5.625667 29 C 6.164379 5.512898 7.204711 13.912302 6.295232 30 C 5.905910 5.415589 6.681765 13.775875 6.200044 31 C 4.901796 4.864576 5.356424 12.552754 5.428501 32 H 2.098323 2.151024 6.363323 9.627853 1.081073 33 H 3.229524 2.146008 6.160076 12.258449 3.146860 34 H 3.252146 5.042280 1.918615 8.150428 4.395667 35 H 5.092264 6.131163 3.316611 10.936798 6.147742 36 H 6.945686 8.963552 3.345303 7.701514 8.242220 37 H 6.913891 9.108367 4.065495 5.629633 8.113037 38 H 8.084682 10.307651 5.830563 3.487448 9.120553 39 H 6.615144 8.680806 4.894460 3.488268 7.479054 40 H 5.133547 7.230834 2.532491 5.639868 6.228391 41 H 4.189764 4.565179 4.939099 10.715165 4.592503 42 H 7.109649 6.236682 8.277317 14.914507 7.118047 43 H 6.699428 6.080242 7.437637 14.682650 6.964961 44 H 3.266324 3.954846 4.073399 10.943979 4.121132 45 H 2.528038 4.182863 2.756415 9.188547 3.751831 46 H 5.641797 6.970853 3.005471 9.657307 6.672804 47 H 6.642230 7.926487 3.474428 10.554613 7.748797 48 H 6.090224 6.952531 4.187040 11.338831 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898161 3.918800 2.562605 1.535154 0.000000 16 C 5.462898 2.976889 2.526361 1.506947 2.481668 17 C 7.239459 4.809275 4.825166 3.916770 4.664935 18 C 6.687088 4.391053 4.274783 3.672810 4.350930 19 C 10.359560 8.947388 8.921855 8.919594 9.277983 20 C 7.392657 5.362213 5.284585 4.937096 5.489375 21 C 8.369191 6.395325 6.521590 6.142873 6.775342 22 C 9.241757 7.469148 7.585668 7.340091 7.892948 23 C 9.243460 7.657822 7.619682 7.538484 7.942968 24 C 8.369193 6.821632 6.595837 6.599878 6.886273 25 C 7.401457 5.630778 5.344815 5.240319 5.575384 26 C 3.313423 2.515640 1.525462 2.537343 2.997910 27 C 3.740115 3.584095 2.536407 3.621032 3.662576 28 C 4.397385 4.719194 3.806082 4.763612 4.651697 29 C 4.696387 5.076714 4.348454 5.118537 5.091576 30 C 4.358244 4.386371 3.844265 4.417069 4.633870 31 C 3.668096 3.103796 2.557271 3.122690 3.614683 32 H 3.131557 4.464275 5.221890 6.638351 7.639448 33 H 1.080373 2.860420 3.598925 4.874859 5.922961 34 H 4.404452 2.664633 1.930538 2.481070 3.076171 35 H 4.909200 2.737905 2.163812 1.091708 2.153264 36 H 8.162278 5.770414 5.884706 4.952553 5.661443 37 H 8.609416 6.547553 6.810292 6.305181 7.047559 38 H 10.073397 8.327022 8.544627 8.268861 8.869988 39 H 8.619480 7.278198 6.937802 7.076261 7.229366 40 H 6.861681 5.149967 4.633842 4.619381 4.804965 41 H 4.036883 3.830741 2.733548 3.865122 3.816578 42 H 5.526399 6.123677 5.431264 6.168389 6.054340 43 H 4.998196 5.062707 4.689753 5.088637 5.344600 44 H 2.719635 1.089644 2.184943 2.812692 4.224812 45 H 3.297445 1.089273 2.176718 2.737931 4.183661 46 H 6.080911 4.222871 2.784295 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244415 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487173 3.717286 1.398358 26 C 3.869687 6.254420 5.761673 10.287690 6.766975 27 C 4.877199 7.243030 6.561265 10.529265 7.377178 28 C 6.126728 8.530425 7.909934 11.864806 8.754480 29 C 6.576019 8.989372 8.553696 12.909115 9.548790 30 C 5.870219 8.219304 7.962840 12.722175 9.092858 31 C 4.531562 6.861881 6.611889 11.478694 7.764399 32 H 6.787036 7.986826 7.085068 8.883236 7.166534 33 H 5.739706 7.646844 7.230624 11.274892 8.085940 34 H 2.439524 4.188741 3.174145 7.094006 3.779778 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784773 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145153 6.289962 9.773814 6.919521 42 H 7.639158 10.054631 9.629206 13.927025 10.618567 43 H 6.511065 8.775823 8.659598 13.610904 9.864588 44 H 3.387168 5.160326 5.010092 9.858299 6.122582 45 H 2.569924 3.956482 3.547399 8.105407 4.479185 46 H 2.769311 4.791216 4.198033 8.597390 5.102090 47 H 2.685092 4.464686 4.392269 9.448330 5.588332 48 H 3.436944 5.698711 5.407158 10.257739 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031442 9.070348 9.025229 7.924656 6.718121 27 C 8.701716 9.608510 9.365062 8.151028 7.068826 28 C 10.081816 10.989897 10.723908 9.488900 8.429780 29 C 10.838660 11.845695 11.705924 10.526279 9.386625 30 C 10.316412 11.422374 11.444669 10.359968 9.132604 31 C 8.962951 10.091708 10.173523 9.140108 7.882080 32 H 7.934890 8.373543 8.096587 7.338528 6.842675 33 H 9.088288 10.046640 10.107723 9.217947 8.169357 34 H 5.104236 5.995064 5.838666 4.726281 3.538433 35 H 6.797008 8.065400 8.393764 7.543026 6.170856 36 H 2.929270 4.246329 5.260329 5.271331 4.275262 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680459 7.413512 6.432212 42 H 11.915359 12.911646 12.743476 11.543394 10.425203 43 H 11.040861 12.198905 12.304753 11.266711 10.006853 44 H 7.076358 8.228548 8.539530 7.771707 6.543277 45 H 5.409794 6.502853 6.797658 6.086100 4.904933 46 H 6.455208 7.444977 7.325335 6.172352 4.940645 47 H 6.782776 7.941754 8.097594 7.136066 5.821943 48 H 7.837318 8.942427 8.944939 7.838042 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625067 5.611904 6.428159 7.187766 7.198996 33 H 3.166872 3.691568 4.096240 4.084693 3.606288 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037544 4.989290 5.046448 4.094397 36 H 7.308990 8.318700 9.600878 10.029835 9.215962 37 H 8.331247 9.142020 10.507911 11.150855 10.504443 38 H 10.045614 10.629538 12.012683 12.838456 12.368649 39 H 8.148560 8.190953 9.476251 10.606181 10.581266 40 H 5.904612 6.138658 7.477530 8.484041 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488505 5.708020 6.129331 5.423659 46 H 3.319627 3.649007 4.727627 5.433286 5.217088 47 H 4.007775 4.724210 5.633691 5.956783 5.404707 48 H 2.671911 3.194782 3.927234 4.236249 3.849945 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026270 4.983545 0.000000 35 H 2.828095 7.126641 4.779198 3.483164 0.000000 36 H 7.861194 8.797952 8.573819 5.229431 5.211596 37 H 9.129042 8.395966 9.261315 5.631982 6.806416 38 H 11.022543 9.126262 10.880911 7.017250 8.931435 39 H 9.437248 7.384995 9.495029 5.012505 8.081795 40 H 7.130530 6.481981 7.592252 2.756315 5.633057 41 H 3.363428 5.278316 4.255393 3.182952 4.521411 42 H 3.383810 7.965884 4.849031 6.933383 6.052599 43 H 2.132516 7.984672 4.102606 6.554029 4.562909 44 H 2.800506 5.158916 2.676942 3.644986 2.560721 45 H 4.099160 4.603025 3.783542 2.559566 3.028959 46 H 4.242059 7.415966 6.260349 2.653066 3.060131 47 H 4.428573 8.596696 6.840278 3.880958 2.513988 48 H 3.069166 7.887765 5.750826 3.754138 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814539 10.098906 7.350816 5.456084 42 H 11.091097 12.233106 13.909601 11.582272 9.502353 43 H 9.723642 11.145094 13.113317 11.540823 9.239063 44 H 6.055974 7.086895 9.032295 8.286651 6.107834 45 H 4.864937 5.513079 7.318609 6.655973 4.598962 46 H 5.798747 6.885344 8.468912 6.399646 4.061925 47 H 5.351633 6.963104 8.869824 7.555773 5.164720 48 H 6.691870 8.110824 9.929617 8.105683 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975351 4.514474 0.000000 45 H 4.571330 7.187101 6.069808 1.770076 0.000000 46 H 3.490855 6.386955 6.050417 4.763260 4.411889 47 H 4.893534 6.869838 5.982847 4.908576 4.829296 48 H 3.558067 5.131266 4.544449 4.417576 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453581447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000034 0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000011 -0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000037 0.000000624 0.000000218 2 9 0.000000396 0.000001101 0.000000686 3 9 -0.000000403 0.000000388 -0.000000085 4 8 -0.000000172 -0.000000163 -0.000000048 5 7 0.000000842 -0.000000024 0.000000315 6 7 0.000000741 -0.000000676 0.000000181 7 7 0.000001001 -0.000000577 0.000000350 8 7 -0.000000167 0.000000250 -0.000000030 9 7 -0.000000524 -0.000002134 -0.000001223 10 6 0.000000940 -0.000000801 0.000000350 11 6 0.000000951 -0.000000088 0.000000551 12 6 0.000000482 0.000000098 0.000000418 13 6 0.000000064 0.000000345 0.000000111 14 6 -0.000000197 0.000000660 0.000000179 15 6 -0.000000694 0.000000874 -0.000000057 16 6 -0.000000215 0.000000399 0.000000024 17 6 -0.000000113 0.000000337 0.000000095 18 6 -0.000000157 -0.000000125 -0.000000176 19 6 -0.000000270 -0.000001876 -0.000000823 20 6 -0.000000188 -0.000000490 -0.000000278 21 6 -0.000000123 -0.000000693 -0.000000368 22 6 -0.000000158 -0.000001035 -0.000000513 23 6 -0.000000383 -0.000001349 -0.000000831 24 6 -0.000000496 -0.000001246 -0.000000819 25 6 -0.000000438 -0.000000725 -0.000000593 26 6 -0.000000020 0.000000547 0.000000232 27 6 -0.000000161 0.000000371 0.000000013 28 6 -0.000000189 0.000000563 0.000000118 29 6 -0.000000076 0.000000954 0.000000335 30 6 0.000000146 0.000001136 0.000000576 31 6 0.000000102 0.000000984 0.000000522 32 1 0.000001052 -0.000001159 0.000000164 33 1 0.000000980 0.000000176 0.000000689 34 1 -0.000000131 -0.000000073 -0.000000180 35 1 0.000000011 0.000001070 0.000000408 36 1 -0.000000012 0.000000290 0.000000085 37 1 0.000000126 -0.000000473 -0.000000155 38 1 0.000000003 -0.000001217 -0.000000495 39 1 -0.000000674 -0.000001430 -0.000000960 40 1 -0.000000585 -0.000000677 -0.000000587 41 1 -0.000000306 0.000000078 -0.000000169 42 1 -0.000000088 0.000001106 0.000000399 43 1 0.000000272 0.000001445 0.000000756 44 1 0.000000651 0.000000478 0.000000558 45 1 0.000000541 0.000000074 0.000000379 46 1 -0.000000825 0.000000555 -0.000000262 47 1 -0.000000819 0.000001076 -0.000000060 48 1 -0.000000678 0.000001049 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 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 0.000000206 RMS 0.000000049 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 90 151 DE= -5.05D-11 DEPred=-5.05D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00289 0.00333 0.00384 0.00452 0.00746 Eigenvalues --- 0.00874 0.01034 0.01288 0.01591 0.01662 Eigenvalues --- 0.01852 0.01967 0.02096 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02348 0.02352 0.02484 Eigenvalues --- 0.02525 0.02891 0.03158 0.03356 0.04397 Eigenvalues --- 0.04786 0.04853 0.05214 0.05438 0.05544 Eigenvalues --- 0.05612 0.05991 0.06661 0.07098 0.07389 Eigenvalues --- 0.07736 0.08381 0.08539 0.09595 0.12763 Eigenvalues --- 0.15356 0.15466 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16113 0.16239 0.17309 0.17915 Eigenvalues --- 0.18891 0.19414 0.21412 0.22023 0.22072 Eigenvalues --- 0.22719 0.23039 0.23221 0.23395 0.23734 Eigenvalues --- 0.24123 0.24543 0.24804 0.24998 0.25035 Eigenvalues --- 0.25108 0.25324 0.25799 0.26584 0.27020 Eigenvalues --- 0.28325 0.29333 0.29484 0.30396 0.31078 Eigenvalues --- 0.33041 0.33418 0.33669 0.34525 0.34659 Eigenvalues --- 0.34700 0.34911 0.34983 0.35171 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35723 Eigenvalues --- 0.35927 0.36007 0.36115 0.36220 0.37403 Eigenvalues --- 0.39001 0.40566 0.41132 0.42750 0.42944 Eigenvalues --- 0.43414 0.45240 0.45940 0.46112 0.46703 Eigenvalues --- 0.47195 0.47313 0.47469 0.47889 0.48079 Eigenvalues --- 0.48614 0.48784 0.50043 0.51456 0.52546 Eigenvalues --- 0.52941 0.53368 0.54416 0.55909 0.59961 Eigenvalues --- 0.64933 0.66663 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.29949870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88597644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92689 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 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0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000013 0.000004 NO Predicted change in Energy=-1.274529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926463 6.673989 2 9 0 -1.988329 10.819604 2.821623 3 9 0 2.368703 9.374734 -0.053915 4 8 0 1.084361 8.418123 4.471001 5 7 0 1.125685 11.198094 5.088920 6 7 0 2.144331 10.918963 5.933754 7 7 0 2.700488 12.625127 4.565942 8 7 0 -0.492536 7.381473 6.490036 9 7 0 3.769642 4.254566 11.989578 10 6 0 3.060416 11.797973 5.581548 11 6 0 1.478404 12.214606 4.284375 12 6 0 -0.101733 10.427988 5.116294 13 6 0 -0.055007 9.191337 4.180186 14 6 0 -1.351357 8.339592 4.374185 15 6 0 -1.369554 7.118388 3.444117 16 6 0 -1.478635 7.879727 5.803596 17 6 0 -2.193952 7.228466 8.034311 18 6 0 -0.874663 7.012506 7.765518 19 6 0 2.985514 4.722262 11.278217 20 6 0 0.120908 6.429461 8.682173 21 6 0 -0.114450 6.371110 10.060133 22 6 0 0.818296 5.809797 10.914037 23 6 0 2.013886 5.301509 10.396971 24 6 0 2.264288 5.361339 9.023439 25 6 0 1.322273 5.921832 8.177753 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179543 9.294255 1.966896 28 6 0 1.284303 9.733453 0.659019 29 6 0 0.321852 10.524088 0.058196 30 6 0 -0.789951 10.885360 0.808463 31 6 0 -0.892053 10.445692 2.114856 32 1 0 4.019526 11.849489 6.077705 33 1 0 0.822123 12.620293 3.528121 34 1 0 0.911356 7.972167 5.323314 35 1 0 -2.207660 8.975377 4.141053 36 1 0 -2.744226 7.002624 8.934911 37 1 0 -1.027475 6.781916 10.475331 38 1 0 0.629007 5.770687 11.980295 39 1 0 3.191441 4.967002 8.624147 40 1 0 1.510897 5.962802 7.112272 41 1 0 1.954266 8.676518 2.399717 42 1 0 0.442379 10.846406 -0.968793 43 1 0 -1.578165 11.502465 0.394361 44 1 0 -0.929914 11.080878 4.842114 45 1 0 -0.239455 10.104765 6.147349 46 1 0 -0.487752 6.499154 3.616989 47 1 0 -2.260826 6.514975 3.627510 48 1 0 -1.377734 7.428454 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482502 3.870525 5.596293 2.848116 0.000000 6 N 5.978566 5.174370 6.187662 3.085025 1.352515 7 N 7.666076 5.318605 5.658464 4.507745 2.188592 8 N 2.551342 5.245512 7.415057 2.763648 4.375883 9 N 9.341927 12.661175 13.161477 9.004163 10.140127 10 C 7.255813 5.836455 6.173249 4.069581 2.084640 11 C 6.630210 4.012967 5.261014 3.821437 1.343503 12 C 4.118017 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869612 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875240 2.438907 3.849365 15 C 3.697672 3.803864 5.594810 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938474 4.278411 17 C 1.718345 6.333299 9.531196 4.985960 5.954264 18 C 2.539999 6.338482 8.788805 4.082570 5.355811 19 C 8.187284 11.551219 12.265528 7.975711 9.148921 20 C 3.984752 7.620255 9.489281 4.755732 6.054825 21 C 4.699587 8.700377 10.838902 6.071722 7.039224 22 C 6.072200 9.922825 11.636516 6.956067 7.941046 23 C 6.758094 10.190829 11.222214 6.759765 7.983359 24 C 6.291533 9.291928 9.925553 5.608997 7.130537 25 C 4.977334 7.977241 8.987653 4.475274 6.117064 26 C 5.273791 2.369921 3.620821 2.360742 3.012520 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836242 3.613973 2.350146 4.948672 5.138931 30 C 6.924441 2.343768 3.605938 4.797342 4.699976 31 C 5.611077 1.356890 4.059933 3.683567 3.671843 32 H 8.044487 6.910647 6.815159 4.792803 3.126712 33 H 6.809620 3.411782 5.075091 4.314629 2.133282 34 H 4.117646 4.772266 5.745055 0.977366 3.241524 35 H 2.847755 2.278196 6.220960 3.355115 4.117051 36 H 2.453566 7.246586 10.609805 6.048819 6.882574 37 H 4.423289 8.706630 11.363176 6.571834 7.290552 38 H 6.768763 10.780690 12.682189 7.975322 8.786039 39 H 7.115189 9.734077 9.767997 5.796434 7.455983 40 H 4.919348 7.364969 7.983192 3.631370 5.625888 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867835 4.502923 2.591051 5.991666 6.106265 43 H 7.360815 2.554630 4.506214 5.763783 5.426078 44 H 4.183485 2.295842 6.145153 3.359359 2.073677 45 H 3.538790 3.824919 6.766913 2.721652 2.044320 46 H 4.193419 4.642266 5.468440 2.623608 5.181679 47 H 3.433359 4.387886 6.569906 3.940017 5.961189 48 H 4.592865 3.471638 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433773 0.000000 9 N 9.150346 11.239207 7.628150 0.000000 10 C 1.317543 1.358377 5.740582 9.923147 0.000000 11 C 2.200591 1.319582 5.666455 11.312921 2.087823 12 C 2.440102 3.603158 3.364691 10.017021 3.477428 13 C 3.301027 4.419556 2.966892 9.999313 4.297002 14 C 4.615760 5.900850 2.476366 10.045212 5.734271 15 C 5.743696 6.938869 3.180565 10.374860 6.789091 16 C 4.730727 6.443266 1.300711 8.885526 6.000412 17 C 6.070652 8.069020 2.302828 7.749366 7.382739 18 C 5.265937 7.383800 1.381671 6.857002 6.569267 19 C 8.226176 10.372615 6.488059 1.157424 9.084235 20 C 5.639475 7.872984 2.467409 5.383526 6.861160 21 C 6.543093 8.787648 3.729528 4.825835 7.719349 22 C 7.257077 9.502088 4.874446 3.505135 8.325911 23 C 7.175870 9.386570 5.086506 2.591364 8.153991 24 C 6.359852 8.533590 4.254310 3.505570 7.342390 25 C 5.539190 7.738141 2.876190 4.826946 6.655108 26 C 4.021798 4.375268 4.426474 11.336556 4.656881 27 C 4.393911 4.490325 5.187811 11.513525 4.782468 28 C 5.474295 5.062747 6.533737 12.828745 5.625666 29 C 6.164376 5.512898 7.204708 13.912299 6.295231 30 C 5.905908 5.415589 6.681763 13.775872 6.200043 31 C 4.901794 4.864577 5.356421 12.552751 5.428501 32 H 2.098323 2.151024 6.363323 9.627853 1.081073 33 H 3.229524 2.146008 6.160073 12.258446 3.146860 34 H 3.252148 5.042285 1.918612 8.150425 4.395672 35 H 5.092261 6.131160 3.316610 10.936797 6.147739 36 H 6.945692 8.963556 3.345303 7.701512 8.242226 37 H 6.913858 9.108332 4.065490 5.629633 8.113002 38 H 8.084653 10.307619 5.830561 3.487448 9.120521 39 H 6.615172 8.680838 4.894465 3.488268 7.479087 40 H 5.133582 7.230871 2.532498 5.639869 6.228430 41 H 4.189761 4.565182 4.939097 10.715162 4.592504 42 H 7.109645 6.236681 8.277315 14.914504 7.118045 43 H 6.699426 6.080240 7.437635 14.682647 6.964959 44 H 3.266324 3.954844 4.073394 10.943976 4.121131 45 H 2.528038 4.182863 2.756411 9.188543 3.751831 46 H 5.641805 6.970863 3.005480 9.657320 6.672816 47 H 6.642234 7.926491 3.474439 10.554628 7.748804 48 H 6.090225 6.952533 4.187045 11.338840 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506948 2.481668 17 C 7.239463 4.809277 4.825167 3.916770 4.664936 18 C 6.687087 4.391051 4.274781 3.672810 4.350935 19 C 10.359557 8.947385 8.921853 8.919595 9.277993 20 C 7.392654 5.362209 5.284582 4.937097 5.489383 21 C 8.369171 6.395308 6.521580 6.142871 6.775351 22 C 9.241739 7.469134 7.585659 7.340089 7.892958 23 C 9.243456 7.657818 7.619679 7.538485 7.942977 24 C 8.369206 6.821639 6.595841 6.599882 6.886281 25 C 7.401471 5.630787 5.344821 5.240323 5.575391 26 C 3.313426 2.515639 1.525462 2.537343 2.997908 27 C 3.740117 3.584093 2.536407 3.621033 3.662578 28 C 4.397386 4.719192 3.806082 4.763614 4.651698 29 C 4.696387 5.076713 4.348454 5.118537 5.091573 30 C 4.358244 4.386370 3.844265 4.417068 4.633864 31 C 3.668096 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221894 6.638354 7.639456 33 H 1.080373 2.860420 3.598928 4.874858 5.922961 34 H 4.404455 2.664631 1.930538 2.481072 3.076178 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162282 5.770418 5.884707 4.952553 5.661443 37 H 8.609384 6.547528 6.810276 6.305175 7.047567 38 H 10.073369 8.327001 8.544614 8.268859 8.869999 39 H 8.619506 7.278214 6.937812 7.076267 7.229374 40 H 6.861713 5.149989 4.633856 4.619388 4.804970 41 H 4.036885 3.830739 2.733548 3.865124 3.816585 42 H 5.526399 6.123676 5.431264 6.168389 6.054337 43 H 4.998195 5.062707 4.689753 5.088635 5.344592 44 H 2.719633 1.089644 2.184943 2.812689 4.224809 45 H 3.297445 1.089273 2.176718 2.737932 4.183662 46 H 6.080918 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792162 24 C 5.542485 4.933604 3.763207 2.452062 2.418972 25 C 4.161137 3.753892 2.487173 3.717287 1.398358 26 C 3.869688 6.254420 5.761671 10.287688 6.766972 27 C 4.877199 7.243030 6.561263 10.529262 7.377175 28 C 6.126729 8.530426 7.909932 11.864802 8.754477 29 C 6.576019 8.989372 8.553694 12.909111 9.548787 30 C 5.870219 8.219305 7.962839 12.722172 9.092856 31 C 4.531562 6.861882 6.611887 11.478691 7.764397 32 H 6.787041 7.986832 7.085069 8.883235 7.166532 33 H 5.739707 7.646846 7.230622 11.274889 8.085936 34 H 2.439524 4.188739 3.174142 7.094003 3.779773 35 H 2.120372 4.267241 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184585 5.870655 4.631903 2.673274 3.401518 40 H 3.784777 4.022185 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289960 9.773810 6.919517 42 H 7.639158 10.054632 9.629205 13.927021 10.618564 43 H 6.511064 8.775825 8.659596 13.610901 9.864585 44 H 3.387168 5.160329 5.010090 9.858295 6.122578 45 H 2.569927 3.956486 3.547397 8.105404 4.479180 46 H 2.769311 4.791216 4.198038 8.597403 5.102099 47 H 2.685093 4.464688 4.392277 9.448345 5.588344 48 H 3.436944 5.698712 5.407162 10.257749 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031432 9.070338 9.025226 7.924660 6.718126 27 C 8.701707 9.608500 9.365059 8.151031 7.068830 28 C 10.081807 10.989888 10.723905 9.488903 8.429784 29 C 10.838651 11.845686 11.705921 10.526282 9.386629 30 C 10.316403 11.422365 11.444666 10.359972 9.132608 31 C 8.962941 10.091699 10.173520 9.140112 7.882085 32 H 7.934868 8.373521 8.096585 7.338548 6.842696 33 H 9.088269 10.046622 10.107719 9.217959 8.169370 34 H 5.104226 5.995055 5.838663 4.726285 3.538438 35 H 6.797003 8.065396 8.393763 7.543029 6.170859 36 H 2.929276 4.246332 5.260327 5.271325 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262958 9.055504 8.680455 7.413516 6.432216 42 H 11.915349 12.911637 12.743473 11.543397 10.425207 43 H 11.040852 12.198896 12.304750 11.266714 10.006857 44 H 7.076343 8.228534 8.539526 7.771713 6.543286 45 H 5.409777 6.502838 6.797654 6.086108 4.904943 46 H 6.455219 7.444990 7.325346 6.172362 4.940653 47 H 6.782792 7.941772 8.097608 7.136076 5.821952 48 H 7.837325 8.942435 8.944948 7.838050 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625069 5.611905 6.428158 7.187765 7.198995 33 H 3.166875 3.691571 4.096242 4.084694 3.606288 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989293 5.046450 4.094397 36 H 7.308991 8.318700 9.600878 10.029836 9.215964 37 H 8.331231 9.142005 10.507896 11.150841 10.504428 38 H 10.045601 10.629525 12.012670 12.838443 12.368636 39 H 8.148570 8.190962 9.476260 10.606190 10.581274 40 H 5.904625 6.138670 7.477542 8.484052 8.322469 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319626 3.649010 4.727627 5.433283 5.217083 47 H 4.007773 4.724212 5.633692 5.956780 5.404699 48 H 2.671908 3.194785 3.927236 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026276 4.983548 0.000000 35 H 2.828095 7.126639 4.779193 3.483164 0.000000 36 H 7.861196 8.797958 8.573822 5.229429 5.211596 37 H 9.129027 8.395930 9.261284 5.631966 6.806408 38 H 11.022530 9.126227 10.880884 7.017238 8.931430 39 H 9.437257 7.385034 9.495052 5.012515 8.081800 40 H 7.130542 6.482023 7.592281 2.756332 5.633064 41 H 3.363428 5.278317 4.255396 3.182953 4.521414 42 H 3.383810 7.965883 4.849032 6.933383 6.052601 43 H 2.132515 7.984670 4.102605 6.554029 4.562909 44 H 2.800506 5.158915 2.676940 3.644984 2.560714 45 H 4.099160 4.603025 3.783541 2.559565 3.028955 46 H 4.242054 7.415980 6.260352 2.653077 3.060131 47 H 4.428566 8.596704 6.840275 3.880967 2.513987 48 H 3.069157 7.887771 5.750823 3.754144 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744398 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814524 10.098893 7.350826 5.456098 42 H 11.091098 12.233091 13.909588 11.582281 9.502364 43 H 9.723644 11.145079 13.113304 11.540831 9.239074 44 H 6.055978 7.086870 9.032275 8.286665 6.107853 45 H 4.864942 5.513051 7.318587 6.655989 4.598985 46 H 5.798746 6.885355 8.468926 6.399654 4.061930 47 H 5.351634 6.963122 8.869843 7.555780 5.164722 48 H 6.691870 8.110830 9.929626 8.105691 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975350 4.514473 0.000000 45 H 4.571328 7.187100 6.069808 1.770076 0.000000 46 H 3.490862 6.386951 6.050409 4.763259 4.411893 47 H 4.893541 6.869834 5.982837 4.908571 4.829298 48 H 3.558074 5.131262 4.544438 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452098656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000030 -0.000000 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2218 1098. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000808 0.000000345 2 9 0.000000360 0.000001160 0.000000653 3 9 -0.000000384 0.000000371 -0.000000116 4 8 -0.000000114 -0.000000031 -0.000000144 5 7 0.000000600 -0.000000118 0.000000388 6 7 0.000000816 -0.000000547 0.000000307 7 7 0.000001083 -0.000000478 0.000000505 8 7 -0.000000291 -0.000000025 -0.000000184 9 7 -0.000000408 -0.000002174 -0.000001094 10 6 0.000001009 -0.000000914 0.000000152 11 6 0.000000966 -0.000000189 0.000000476 12 6 0.000000532 0.000000134 0.000000349 13 6 0.000000012 0.000000348 0.000000150 14 6 -0.000000212 0.000000633 0.000000135 15 6 -0.000000666 0.000000855 -0.000000056 16 6 0.000000061 0.000000497 0.000000203 17 6 -0.000000057 0.000000265 0.000000061 18 6 -0.000000149 -0.000000010 -0.000000127 19 6 -0.000000625 -0.000001685 -0.000001212 20 6 -0.000000269 -0.000000524 -0.000000369 21 6 -0.000000058 -0.000000712 -0.000000300 22 6 -0.000000087 -0.000001234 -0.000000603 23 6 -0.000000304 -0.000001386 -0.000000694 24 6 -0.000000487 -0.000001105 -0.000000683 25 6 -0.000000394 -0.000000772 -0.000000548 26 6 0.000000054 0.000000596 0.000000242 27 6 -0.000000176 0.000000363 0.000000021 28 6 -0.000000295 0.000000578 0.000000155 29 6 -0.000000039 0.000000975 0.000000358 30 6 0.000000149 0.000001149 0.000000499 31 6 0.000000153 0.000000945 0.000000512 32 1 0.000001036 -0.000001191 0.000000138 33 1 0.000000954 0.000000221 0.000000677 34 1 -0.000000186 -0.000000169 -0.000000092 35 1 -0.000000015 0.000000963 0.000000409 36 1 -0.000000041 0.000000280 0.000000124 37 1 0.000000022 -0.000000537 -0.000000139 38 1 -0.000000082 -0.000001289 -0.000000553 39 1 -0.000000643 -0.000001314 -0.000000974 40 1 -0.000000502 -0.000000557 -0.000000609 41 1 -0.000000331 0.000000068 -0.000000170 42 1 -0.000000093 0.000001101 0.000000398 43 1 0.000000258 0.000001456 0.000000747 44 1 0.000000663 0.000000474 0.000000594 45 1 0.000000545 0.000000047 0.000000354 46 1 -0.000000803 0.000000569 -0.000000257 47 1 -0.000000798 0.000001080 -0.000000041 48 1 -0.000000682 0.000001025 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002174 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 0.000000457 RMS 0.000000088 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 152 DE= 3.27D-11 DEPred=-1.27D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00289 0.00333 0.00384 0.00452 0.00746 Eigenvalues --- 0.00874 0.01034 0.01288 0.01591 0.01662 Eigenvalues --- 0.01852 0.01967 0.02096 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02348 0.02352 0.02484 Eigenvalues --- 0.02525 0.02891 0.03158 0.03356 0.04397 Eigenvalues --- 0.04786 0.04853 0.05214 0.05438 0.05544 Eigenvalues --- 0.05612 0.05991 0.06661 0.07098 0.07389 Eigenvalues --- 0.07736 0.08381 0.08539 0.09595 0.12763 Eigenvalues --- 0.15356 0.15466 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16113 0.16239 0.17309 0.17915 Eigenvalues --- 0.18891 0.19414 0.21412 0.22023 0.22072 Eigenvalues --- 0.22719 0.23039 0.23221 0.23395 0.23734 Eigenvalues --- 0.24123 0.24543 0.24804 0.24998 0.25035 Eigenvalues --- 0.25108 0.25324 0.25799 0.26584 0.27020 Eigenvalues --- 0.28325 0.29333 0.29484 0.30396 0.31078 Eigenvalues --- 0.33041 0.33418 0.33669 0.34525 0.34659 Eigenvalues --- 0.34700 0.34911 0.34983 0.35171 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35723 Eigenvalues --- 0.35927 0.36007 0.36115 0.36220 0.37403 Eigenvalues --- 0.39001 0.40566 0.41132 0.42750 0.42944 Eigenvalues --- 0.43414 0.45240 0.45940 0.46112 0.46703 Eigenvalues --- 0.47195 0.47313 0.47469 0.47889 0.48079 Eigenvalues --- 0.48614 0.48784 0.50043 0.51456 0.52546 Eigenvalues --- 0.52941 0.53368 0.54416 0.55909 0.59961 Eigenvalues --- 0.64933 0.66663 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.27262810D-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= 2.88597641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00001 0.00001 -3.11632 D13 0.03444 0.00000 0.00000 0.00001 0.00001 0.03445 D14 -1.55819 0.00000 0.00000 0.00000 0.00000 -1.55818 D15 2.58268 0.00000 0.00000 0.00000 0.00000 2.58268 D16 0.54314 0.00000 0.00000 0.00000 0.00000 0.54314 D17 1.55403 -0.00000 0.00000 -0.00001 -0.00001 1.55402 D18 -0.58830 0.00000 0.00000 -0.00001 -0.00001 -0.58831 D19 -2.62784 -0.00000 0.00000 -0.00001 -0.00001 -2.62784 D20 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 0.00000 0.00000 -0.00000 -0.00000 3.13438 D22 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 0.00000 0.00000 0.00000 0.00000 -0.00748 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 D29 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-0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000283 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.886476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926439 6.673983 2 9 0 -1.988322 10.819623 2.821634 3 9 0 2.368683 9.374716 -0.053927 4 8 0 1.084355 8.418113 4.470995 5 7 0 1.125704 11.198081 5.088918 6 7 0 2.144353 10.918938 5.933744 7 7 0 2.700522 12.625093 4.565925 8 7 0 -0.492538 7.381484 6.490041 9 7 0 3.769653 4.254611 11.989593 10 6 0 3.060447 11.797935 5.581529 11 6 0 1.478431 12.214587 4.284367 12 6 0 -0.101720 10.427986 5.116296 13 6 0 -0.055009 9.191337 4.180186 14 6 0 -1.351364 8.339601 4.374190 15 6 0 -1.369578 7.118400 3.444118 16 6 0 -1.478639 7.879730 5.803600 17 6 0 -2.193964 7.228438 8.034303 18 6 0 -0.874669 7.012499 7.765518 19 6 0 2.985522 4.722298 11.278229 20 6 0 0.120904 6.429462 8.682176 21 6 0 -0.114488 6.371046 10.060127 22 6 0 0.818262 5.809743 10.914033 23 6 0 2.013890 5.301532 10.396979 24 6 0 2.264325 5.361428 9.023457 25 6 0 1.322305 5.921908 8.177767 26 6 0 0.070368 9.649150 2.730454 27 6 0 1.179532 9.294246 1.966890 28 6 0 1.284289 9.733445 0.659013 29 6 0 0.321844 10.524090 0.058196 30 6 0 -0.789952 10.885371 0.808469 31 6 0 -0.892052 10.445702 2.114862 32 1 0 4.019562 11.849439 6.077679 33 1 0 0.822150 12.620282 3.528119 34 1 0 0.911354 7.972165 5.323313 35 1 0 -2.207663 8.975393 4.141065 36 1 0 -2.744241 7.002583 8.934898 37 1 0 -1.027543 6.781792 10.475318 38 1 0 0.628945 5.770581 11.980285 39 1 0 3.191508 4.967151 8.624173 40 1 0 1.510957 5.962929 7.112293 41 1 0 1.954251 8.676501 2.399707 42 1 0 0.442369 10.846409 -0.968793 43 1 0 -1.578162 11.502484 0.394372 44 1 0 -0.929897 11.080884 4.842121 45 1 0 -0.239441 10.104763 6.147351 46 1 0 -0.487779 6.499159 3.616981 47 1 0 -2.260853 6.514993 3.627515 48 1 0 -1.377763 7.428470 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482530 3.870525 5.596294 2.848116 0.000000 6 N 5.978595 5.174369 6.187661 3.085022 1.352516 7 N 7.666107 5.318603 5.658453 4.507737 2.188592 8 N 2.551342 5.245511 7.415058 2.763646 4.375874 9 N 9.341927 12.661166 13.161480 9.004160 10.140097 10 C 7.255843 5.836453 6.173240 4.069573 2.084640 11 C 6.630239 4.012965 5.261008 3.821432 1.343503 12 C 4.118044 2.996351 5.826103 2.421317 1.449264 13 C 4.045252 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697653 3.803864 5.594807 2.960661 5.057232 16 C 1.734487 4.218396 7.165716 2.938474 4.278414 17 C 1.718345 6.333310 9.531197 4.985967 5.954288 18 C 2.539999 6.338486 8.788807 4.082574 5.355817 19 C 8.187285 11.551212 12.265530 7.975708 9.148894 20 C 3.984752 7.620255 9.489284 4.755735 6.054820 21 C 4.699585 8.700395 10.838923 6.071747 7.039266 22 C 6.072197 9.922839 11.636536 6.956087 7.941075 23 C 6.758095 10.190823 11.222216 6.759764 7.983338 24 C 6.291536 9.291905 9.925535 5.608971 7.130468 25 C 4.977338 7.977219 8.987634 4.475245 6.116996 26 C 5.273798 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836246 3.613972 2.350146 4.948672 5.138931 30 C 6.924449 2.343768 3.605938 4.797342 4.699976 31 C 5.611087 1.356890 4.059932 3.683567 3.671842 32 H 8.044517 6.910645 6.815147 4.792794 3.126713 33 H 6.809649 3.411780 5.075087 4.314625 2.133282 34 H 4.117653 4.772267 5.745055 0.977366 3.241516 35 H 2.847756 2.278199 6.220961 3.355115 4.117050 36 H 2.453565 7.246599 10.609805 6.048826 6.882604 37 H 4.423284 8.706667 11.363213 6.571876 7.290637 38 H 6.768759 10.780714 12.682221 7.975353 8.786095 39 H 7.115193 9.734039 9.767962 5.796389 7.455875 40 H 4.919355 7.364929 7.983150 3.631305 5.625770 41 H 6.569714 4.507202 2.584487 2.261353 3.778454 42 H 8.867839 4.502923 2.591051 5.991665 6.106265 43 H 7.360824 2.554630 4.506214 5.763783 5.426078 44 H 4.183516 2.295841 6.145154 3.359359 2.073677 45 H 3.538822 3.824919 6.766914 2.721653 2.044321 46 H 4.193401 4.642264 5.468434 2.623609 5.181679 47 H 3.433328 4.387887 6.569903 3.940017 5.961189 48 H 4.592847 3.471635 4.882131 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447049 6.433762 0.000000 9 N 9.150309 11.239165 7.628150 0.000000 10 C 1.317543 1.358377 5.740570 9.923104 0.000000 11 C 2.200591 1.319583 5.666445 11.312887 2.087823 12 C 2.440102 3.603158 3.364683 10.017000 3.477428 13 C 3.301025 4.419551 2.966889 9.999307 4.296997 14 C 4.615759 5.900846 2.476368 10.045214 5.734267 15 C 5.743695 6.938863 3.180576 10.374879 6.789086 16 C 4.730729 6.443267 1.300710 8.885526 6.000412 17 C 6.070678 8.069047 2.302828 7.749367 7.382766 18 C 5.265943 7.383806 1.381671 6.857002 6.569273 19 C 8.226143 10.372580 6.488059 1.157424 9.084197 20 C 5.639469 7.872978 2.467409 5.383526 6.861153 21 C 6.543143 8.787698 3.729534 4.825835 7.719403 22 C 7.257112 9.502125 4.874450 3.505135 8.325950 23 C 7.175844 9.386543 5.086506 2.591364 8.153962 24 C 6.359767 8.533503 4.254305 3.505570 7.342295 25 C 5.539107 7.738059 2.876184 4.826946 6.655019 26 C 4.021796 4.375260 4.426473 11.336551 4.656874 27 C 4.393909 4.490315 5.187810 11.513523 4.782459 28 C 5.474294 5.062737 6.533738 12.828744 5.625657 29 C 6.164374 5.512889 7.204709 13.912296 6.295223 30 C 5.905906 5.415581 6.681763 13.775867 6.200037 31 C 4.901793 4.864571 5.356420 12.552745 5.428496 32 H 2.098323 2.151024 6.363310 9.627803 1.081073 33 H 3.229524 2.146008 6.160064 12.258416 3.146860 34 H 3.252136 5.042271 1.918612 8.150422 4.395657 35 H 5.092260 6.131158 3.316608 10.936794 6.147737 36 H 6.945726 8.963592 3.345303 7.701515 8.242262 37 H 6.913957 9.108434 4.065500 5.629632 8.113109 38 H 8.084720 10.307691 5.830567 3.487448 9.120596 39 H 6.615037 8.680698 4.894458 3.488268 7.478935 40 H 5.133439 7.230732 2.532486 5.639868 6.228279 41 H 4.189759 4.565172 4.939097 10.715163 4.592495 42 H 7.109643 6.236672 8.277316 14.914502 7.118037 43 H 6.699425 6.080234 7.437635 14.682641 6.964955 44 H 3.266325 3.954846 4.073387 10.943953 4.121133 45 H 2.528039 4.182865 2.756400 9.188520 3.751833 46 H 5.641805 6.970855 3.005494 9.657347 6.672809 47 H 6.642233 7.926485 3.474450 10.554652 7.748799 48 H 6.090225 6.952526 4.187055 11.338861 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799096 2.544343 1.563211 0.000000 15 C 5.898159 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976894 2.526362 1.506948 2.481667 17 C 7.239487 4.809299 4.825175 3.916769 4.664925 18 C 6.687092 4.391056 4.274785 3.672812 4.350937 19 C 10.359528 8.947366 8.921847 8.919597 9.278011 20 C 7.392649 5.362206 5.284582 4.937099 5.489392 21 C 8.369215 6.395341 6.521602 6.142878 6.775350 22 C 9.241770 7.469156 7.585676 7.340096 7.892963 23 C 9.243434 7.657803 7.619675 7.538487 7.942994 24 C 8.369132 6.821589 6.595816 6.599879 6.886307 25 C 7.401401 5.630736 5.344793 5.240319 5.575416 26 C 3.313420 2.515639 1.525462 2.537343 2.997908 27 C 3.740111 3.584094 2.536407 3.621032 3.662576 28 C 4.397379 4.719193 3.806082 4.763613 4.651696 29 C 4.696381 5.076713 4.348454 5.118537 5.091571 30 C 4.358239 4.386370 3.844265 4.417069 4.633862 31 C 3.668092 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221888 6.638350 7.639450 33 H 1.080373 2.860420 3.598925 4.874857 5.922957 34 H 4.404444 2.664626 1.930538 2.481075 3.076188 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162314 5.770443 5.884717 4.952552 5.661429 37 H 8.609474 6.547595 6.810317 6.305188 7.047558 38 H 10.073430 8.327042 8.544642 8.268867 8.869998 39 H 8.619389 7.278136 6.937769 7.076260 7.229409 40 H 6.861592 5.149899 4.633802 4.619379 4.805008 41 H 4.036880 3.830740 2.733548 3.865123 3.816583 42 H 5.526393 6.123677 5.431264 6.168389 6.054335 43 H 4.998191 5.062707 4.689753 5.088636 5.344590 44 H 2.719635 1.089644 2.184943 2.812690 4.224808 45 H 3.297446 1.089273 2.176718 2.737932 4.183663 46 H 6.080913 4.222874 2.784297 2.169418 1.091289 47 H 6.848289 4.710609 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542482 4.933609 3.763207 2.452062 2.418972 25 C 4.161133 3.753898 2.487174 3.717286 1.398358 26 C 3.869689 6.254427 5.761674 10.287684 6.766973 27 C 4.877199 7.243034 6.561265 10.529261 7.377177 28 C 6.126728 8.530428 7.909934 11.864802 8.754479 29 C 6.576020 8.989377 8.553697 12.909110 9.548789 30 C 5.870222 8.219312 7.962842 12.722168 9.092857 31 C 4.531565 6.861890 6.611891 11.478686 7.764397 32 H 6.787041 7.986860 7.085075 8.883192 7.166525 33 H 5.739710 7.646869 7.230627 11.274863 8.085932 34 H 2.439526 4.188746 3.174146 7.094000 3.779775 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742004 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401434 39 H 6.184580 5.870662 4.631904 2.673274 3.401518 40 H 3.784771 4.022195 2.686915 4.590046 2.148123 41 H 4.899598 7.145155 6.289962 9.773812 6.919520 42 H 7.639159 10.054635 9.629208 13.927020 10.618566 43 H 6.511067 8.775832 8.659600 13.610896 9.864587 44 H 3.387173 5.160351 5.010095 9.858276 6.122575 45 H 2.569931 3.956512 3.547404 8.105382 4.479176 46 H 2.769311 4.791206 4.198043 8.597428 5.102112 47 H 2.685091 4.464668 4.392276 9.448366 5.588352 48 H 3.436944 5.698702 5.407165 10.257768 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384460 0.000000 26 C 8.031453 9.070355 9.025224 7.924638 6.718102 27 C 8.701728 9.608519 9.365059 8.151010 7.068808 28 C 10.081828 10.989907 10.723906 9.488884 8.429764 29 C 10.838671 11.845704 11.705920 10.526263 9.386609 30 C 10.316423 11.422381 11.444664 10.359951 9.132588 31 C 8.962961 10.091714 10.173517 9.140090 7.882062 32 H 7.934926 8.373564 8.096552 7.338443 6.842600 33 H 9.088310 10.046650 10.107699 9.217894 8.169308 34 H 5.104248 5.995072 5.838661 4.726261 3.538410 35 H 6.797007 8.065399 8.393761 7.543021 6.170851 36 H 2.929264 4.246325 5.260330 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262980 9.055524 8.680457 7.413495 6.432194 42 H 11.915370 12.911655 12.743473 11.543378 10.425188 43 H 11.040871 12.198911 12.304747 11.266694 10.006837 44 H 7.076373 8.228554 8.539510 7.771666 6.543239 45 H 5.409812 6.502860 6.797637 6.086054 4.904886 46 H 6.455222 7.444998 7.325369 6.172397 4.940687 47 H 6.782780 7.941767 8.097627 7.136115 5.821990 48 H 7.837327 8.942442 8.944965 7.838075 6.554916 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611895 6.428148 7.187756 7.198988 33 H 3.166871 3.691567 4.096238 4.084689 3.606284 34 H 3.200383 3.617374 4.999688 5.880587 5.636048 35 H 2.762824 4.037548 4.989294 5.046453 4.094401 36 H 7.308998 8.318704 9.600881 10.029841 9.215972 37 H 8.331270 9.142043 10.507933 11.150878 10.504465 38 H 10.045629 10.629555 12.012700 12.838472 12.368663 39 H 8.148530 8.190923 9.476224 10.606154 10.581238 40 H 5.904577 6.138623 7.477499 8.484013 8.322429 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319623 3.649005 4.727621 5.433278 5.217079 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194785 3.927235 4.236244 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434503 5.026259 4.983540 0.000000 35 H 2.828098 7.126636 4.779192 3.483165 0.000000 36 H 7.861205 8.797996 8.573852 5.229437 5.211595 37 H 9.129064 8.396044 9.261366 5.632004 6.806418 38 H 11.022557 9.126311 10.880939 7.017265 8.931435 39 H 9.437220 7.384862 9.494948 5.012474 8.081789 40 H 7.130499 6.481861 7.592174 2.756266 5.633051 41 H 3.363428 5.278306 4.255393 3.182954 4.521415 42 H 3.383810 7.965873 4.849028 6.933384 6.052604 43 H 2.132516 7.984665 4.102602 6.554030 4.562913 44 H 2.800505 5.158917 2.676941 3.644980 2.560714 45 H 4.099160 4.603027 3.783542 2.559559 3.028953 46 H 4.242051 7.415972 6.260348 2.653090 3.060131 47 H 4.428567 8.596698 6.840273 3.880976 2.513987 48 H 3.069156 7.887765 5.750819 3.754155 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708567 2.455897 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814562 10.098925 7.350787 5.456047 42 H 11.091103 12.233128 13.909617 11.582246 9.502326 43 H 9.723653 11.145115 13.113330 11.540796 9.239037 44 H 6.056005 7.086934 9.032314 8.286593 6.107774 45 H 4.864972 5.513124 7.318630 6.655908 4.598890 46 H 5.798732 6.885348 8.468928 6.399701 4.061981 47 H 5.351609 6.963091 8.869828 7.555835 5.164785 48 H 6.691856 8.110825 9.929628 8.105724 5.719964 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490857 6.386946 6.050406 4.763259 4.411896 47 H 4.893539 6.869833 5.982838 4.908571 4.829299 48 H 3.558075 5.131260 4.544435 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455663207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000018 -0.000016 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2078. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1282 220. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000725 0.000000255 2 9 0.000000359 0.000001120 0.000000723 3 9 -0.000000479 0.000000407 -0.000000037 4 8 -0.000000197 -0.000000020 -0.000000123 5 7 0.000000863 -0.000000289 0.000000340 6 7 0.000000729 -0.000000757 0.000000075 7 7 0.000001007 -0.000000663 0.000000360 8 7 -0.000000141 -0.000000024 0.000000065 9 7 -0.000000469 -0.000002163 -0.000001172 10 6 0.000000929 -0.000000623 0.000000393 11 6 0.000000987 0.000000106 0.000000587 12 6 0.000000414 0.000000290 0.000000472 13 6 0.000000194 0.000000202 0.000000276 14 6 -0.000000180 0.000000713 0.000000162 15 6 -0.000000677 0.000000901 -0.000000017 16 6 -0.000000392 0.000000481 0.000000049 17 6 -0.000000155 0.000000311 0.000000128 18 6 -0.000000097 -0.000000031 -0.000000355 19 6 -0.000000395 -0.000001812 -0.000000921 20 6 -0.000000209 -0.000000494 -0.000000275 21 6 -0.000000143 -0.000000710 -0.000000296 22 6 -0.000000199 -0.000001036 -0.000000489 23 6 -0.000000288 -0.000001396 -0.000000793 24 6 -0.000000492 -0.000001235 -0.000000811 25 6 -0.000000374 -0.000000731 -0.000000648 26 6 -0.000000070 0.000000542 0.000000176 27 6 -0.000000184 0.000000374 0.000000025 28 6 -0.000000079 0.000000570 -0.000000026 29 6 -0.000000096 0.000000931 0.000000380 30 6 0.000000147 0.000001145 0.000000609 31 6 0.000000139 0.000000984 0.000000411 32 1 0.000001041 -0.000001190 0.000000151 33 1 0.000000976 0.000000163 0.000000655 34 1 -0.000000237 -0.000000096 -0.000000224 35 1 -0.000000009 0.000001014 0.000000340 36 1 -0.000000025 0.000000306 0.000000069 37 1 0.000000148 -0.000000498 -0.000000159 38 1 -0.000000007 -0.000001230 -0.000000496 39 1 -0.000000656 -0.000001412 -0.000000966 40 1 -0.000000578 -0.000000672 -0.000000545 41 1 -0.000000320 0.000000072 -0.000000146 42 1 -0.000000077 0.000001103 0.000000399 43 1 0.000000273 0.000001443 0.000000765 44 1 0.000000671 0.000000472 0.000000607 45 1 0.000000532 0.000000033 0.000000339 46 1 -0.000000773 0.000000540 -0.000000254 47 1 -0.000000783 0.000001088 -0.000000054 48 1 -0.000000676 0.000001046 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 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 0.000000212 RMS 0.000000045 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.46D-11 DEPred=-5.89D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00289 0.00333 0.00384 0.00452 0.00746 Eigenvalues --- 0.00874 0.01034 0.01288 0.01591 0.01662 Eigenvalues --- 0.01852 0.01967 0.02096 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02348 0.02352 0.02484 Eigenvalues --- 0.02525 0.02891 0.03158 0.03356 0.04397 Eigenvalues --- 0.04786 0.04853 0.05214 0.05438 0.05544 Eigenvalues --- 0.05612 0.05991 0.06661 0.07098 0.07389 Eigenvalues --- 0.07736 0.08381 0.08539 0.09595 0.12763 Eigenvalues --- 0.15356 0.15466 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16113 0.16239 0.17309 0.17915 Eigenvalues --- 0.18891 0.19414 0.21412 0.22023 0.22072 Eigenvalues --- 0.22719 0.23039 0.23221 0.23395 0.23734 Eigenvalues --- 0.24123 0.24543 0.24804 0.24998 0.25035 Eigenvalues --- 0.25108 0.25324 0.25799 0.26584 0.27020 Eigenvalues --- 0.28325 0.29333 0.29484 0.30396 0.31078 Eigenvalues --- 0.33041 0.33418 0.33669 0.34525 0.34659 Eigenvalues --- 0.34700 0.34911 0.34983 0.35171 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35723 Eigenvalues --- 0.35927 0.36007 0.36115 0.36220 0.37403 Eigenvalues --- 0.39001 0.40566 0.41132 0.42750 0.42944 Eigenvalues --- 0.43414 0.45240 0.45940 0.46112 0.46703 Eigenvalues --- 0.47195 0.47313 0.47469 0.47889 0.48079 Eigenvalues --- 0.48614 0.48784 0.50043 0.51456 0.52546 Eigenvalues --- 0.52941 0.53368 0.54416 0.55909 0.59961 Eigenvalues --- 0.64933 0.66663 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.99860678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88597636D-03 Quartic linear search produced a step of -0.69783. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.628697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926475 6.673995 2 9 0 -1.988326 10.819609 2.821625 3 9 0 2.368697 9.374723 -0.053920 4 8 0 1.084364 8.418128 4.471004 5 7 0 1.125688 11.198101 5.088913 6 7 0 2.144340 10.918970 5.933740 7 7 0 2.700486 12.625138 4.565928 8 7 0 -0.492534 7.381477 6.490041 9 7 0 3.769634 4.254551 11.989580 10 6 0 3.060422 11.797982 5.581529 11 6 0 1.478400 12.214616 4.284368 12 6 0 -0.101729 10.427994 5.116293 13 6 0 -0.055005 9.191342 4.180187 14 6 0 -1.351354 8.339596 4.374190 15 6 0 -1.369547 7.118388 3.444127 16 6 0 -1.478632 7.879735 5.803602 17 6 0 -2.193952 7.228470 8.034314 18 6 0 -0.874663 7.012508 7.765522 19 6 0 2.985507 4.722250 11.278218 20 6 0 0.120906 6.429458 8.682176 21 6 0 -0.114462 6.371086 10.060134 22 6 0 0.818282 5.809769 10.914036 23 6 0 2.013881 5.301499 10.396973 24 6 0 2.264294 5.361352 9.023444 25 6 0 1.322279 5.921846 8.177758 26 6 0 0.070373 9.649150 2.730454 27 6 0 1.179541 9.294253 1.966894 28 6 0 1.284298 9.733446 0.659016 29 6 0 0.321848 10.524081 0.058193 30 6 0 -0.789953 10.885357 0.808461 31 6 0 -0.892052 10.445692 2.114856 32 1 0 4.019535 11.849497 6.077679 33 1 0 0.822114 12.620303 3.528119 34 1 0 0.911358 7.972171 5.323316 35 1 0 -2.207657 8.975378 4.141054 36 1 0 -2.744227 7.002628 8.934913 37 1 0 -1.027494 6.781878 10.475331 38 1 0 0.628985 5.770641 11.980293 39 1 0 3.191453 4.967029 8.624153 40 1 0 1.510912 5.962833 7.112279 41 1 0 1.954264 8.676516 2.399716 42 1 0 0.442372 10.846395 -0.968797 43 1 0 -1.578167 11.502461 0.394360 44 1 0 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6.333300 9.531196 4.985963 5.954273 18 C 2.539999 6.338485 8.788806 4.082574 5.355822 19 C 8.187284 11.551224 12.265534 7.975715 9.148939 20 C 3.984752 7.620259 9.489285 4.755737 6.054840 21 C 4.699586 8.700387 10.838911 6.071733 7.039253 22 C 6.072198 9.922836 11.636526 6.956077 7.941075 23 C 6.758094 10.190833 11.222219 6.759770 7.983376 24 C 6.291534 9.291927 9.925552 5.608995 7.130540 25 C 4.977336 7.977239 8.987651 4.475271 6.117064 26 C 5.273790 2.369921 3.620821 2.360743 3.012518 27 C 6.427623 3.618378 2.346115 2.654659 3.657122 28 C 7.590384 4.070221 1.346432 4.037485 4.668443 29 C 7.836239 3.613972 2.350146 4.948673 5.138931 30 C 6.924438 2.343768 3.605938 4.797343 4.699974 31 C 5.611076 1.356890 4.059933 3.683567 3.671840 32 H 8.044492 6.910641 6.815151 4.792800 3.126712 33 H 6.809616 3.411775 5.075108 4.314636 2.133282 34 H 4.117645 4.772266 5.745055 0.977366 3.241528 35 H 2.847755 2.278198 6.220956 3.355115 4.117053 36 H 2.453566 7.246587 10.609805 6.048822 6.882583 37 H 4.423287 8.706646 11.363189 6.571849 7.290590 38 H 6.768761 10.780704 12.682203 7.975336 8.786077 39 H 7.115191 9.734071 9.767991 5.796427 7.455975 40 H 4.919351 7.364961 7.983182 3.631357 5.625872 41 H 6.569713 4.507202 2.584488 2.261354 3.778454 42 H 8.867832 4.502923 2.591051 5.991667 6.106265 43 H 7.360812 2.554630 4.506214 5.763784 5.426076 44 H 4.183482 2.295841 6.145157 3.359359 2.073677 45 H 3.538791 3.824919 6.766915 2.721651 2.044321 46 H 4.193418 4.642272 5.468439 2.623605 5.181677 47 H 3.433361 4.387891 6.569899 3.940014 5.961189 48 H 4.592867 3.471647 4.882123 3.367353 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447070 6.433783 0.000000 9 N 9.150369 11.239235 7.628150 0.000000 10 C 1.317543 1.358377 5.740592 9.923177 0.000000 11 C 2.200591 1.319582 5.666463 11.312943 2.087823 12 C 2.440103 3.603158 3.364695 10.017031 3.477428 13 C 3.301024 4.419556 2.966895 9.999318 4.297000 14 C 4.615760 5.900850 2.476366 10.045211 5.734271 15 C 5.743692 6.938868 3.180560 10.374850 6.789088 16 C 4.730730 6.443268 1.300711 8.885526 6.000415 17 C 6.070665 8.069030 2.302828 7.749366 7.382753 18 C 5.265952 7.383814 1.381671 6.857002 6.569283 19 C 8.226199 10.372643 6.488059 1.157424 9.084265 20 C 5.639495 7.873003 2.467409 5.383526 6.861182 21 C 6.543131 8.787684 3.729530 4.825835 7.719390 22 C 7.257115 9.502127 4.874448 3.505135 8.325954 23 C 7.175893 9.386596 5.086506 2.591364 8.154019 24 C 6.359857 8.533599 4.254308 3.505569 7.342398 25 C 5.539192 7.738145 2.876188 4.826946 6.655112 26 C 4.021793 4.375266 4.426477 11.336562 4.656876 27 C 4.393905 4.490327 5.187812 11.513531 4.782463 28 C 5.474290 5.062749 6.533739 12.828751 5.625661 29 C 6.164371 5.512897 7.204710 13.912305 6.295225 30 C 5.905902 5.415584 6.681764 13.775878 6.200036 31 C 4.901790 4.864572 5.356423 12.552757 5.428495 32 H 2.098323 2.151024 6.363333 9.627888 1.081073 33 H 3.229524 2.146008 6.160079 12.258466 3.146860 34 H 3.252151 5.042292 1.918614 8.150430 4.395677 35 H 5.092264 6.131161 3.316611 10.936799 6.147741 36 H 6.945708 8.963568 3.345303 7.701513 8.242242 37 H 6.913907 9.108378 4.065494 5.629633 8.113054 38 H 8.084701 10.307669 5.830563 3.487448 9.120575 39 H 6.615162 8.680834 4.894462 3.488268 7.479081 40 H 5.133564 7.230857 2.532494 5.639868 6.228413 41 H 4.189756 4.565187 4.939099 10.715168 4.592501 42 H 7.109640 6.236680 8.277317 14.914510 7.118039 43 H 6.699422 6.080234 7.437636 14.682653 6.964953 44 H 3.266325 3.954843 4.073397 10.943984 4.121131 45 H 2.528041 4.182863 2.756416 9.188552 3.751833 46 H 5.641799 6.970863 3.005471 9.657306 6.672811 47 H 6.642232 7.926490 3.474433 10.554616 7.748801 48 H 6.090219 6.952530 4.187040 11.338830 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898164 3.918800 2.562605 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506948 2.481667 17 C 7.239469 4.809283 4.825169 3.916770 4.664931 18 C 6.687097 4.391058 4.274785 3.672810 4.350929 19 C 10.359578 8.947395 8.921858 8.919595 9.277983 20 C 7.392669 5.362218 5.284586 4.937097 5.489375 21 C 8.369201 6.395328 6.521591 6.142873 6.775342 22 C 9.241770 7.469153 7.585670 7.340091 7.892948 23 C 9.243476 7.657828 7.619684 7.538485 7.942968 24 C 8.369211 6.821639 6.595840 6.599879 6.886273 25 C 7.401474 5.630785 5.344818 5.240320 5.575384 26 C 3.313427 2.515640 1.525462 2.537342 2.997908 27 C 3.740123 3.584095 2.536407 3.621032 3.662575 28 C 4.397392 4.719194 3.806082 4.763612 4.651695 29 C 4.696390 5.076714 4.348454 5.118536 5.091572 30 C 4.358243 4.386371 3.844265 4.417068 4.633866 31 C 3.668094 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221891 6.638353 7.639450 33 H 1.080373 2.860420 3.598931 4.874859 5.922964 34 H 4.404462 2.664633 1.930538 2.481070 3.076171 35 H 4.909197 2.737904 2.163812 1.091708 2.153264 36 H 8.162289 5.770424 5.884710 4.952553 5.661439 37 H 8.609423 6.547556 6.810292 6.305180 7.047558 38 H 10.073409 8.327026 8.544628 8.268861 8.869988 39 H 8.619501 7.278205 6.937805 7.076263 7.229367 40 H 6.861700 5.149974 4.633846 4.619383 4.804966 41 H 4.036894 3.830741 2.733548 3.865122 3.816579 42 H 5.526402 6.123678 5.431264 6.168388 6.054336 43 H 4.998193 5.062707 4.689753 5.088635 5.344595 44 H 2.719631 1.089644 2.184943 2.812690 4.224810 45 H 3.297444 1.089273 2.176718 2.737933 4.183662 46 H 6.080920 4.222872 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511979 2.171149 1.091836 48 H 5.884179 4.244413 2.834412 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761674 10.287693 6.766976 27 C 4.877199 7.243031 6.561265 10.529268 7.377179 28 C 6.126728 8.530426 7.909934 11.864808 8.754480 29 C 6.576018 8.989372 8.553696 12.909117 9.548791 30 C 5.870219 8.219306 7.962841 12.722178 9.092859 31 C 4.531562 6.861884 6.611890 11.478696 7.764400 32 H 6.787044 7.986848 7.085087 8.883269 7.166557 33 H 5.739707 7.646850 7.230630 11.274908 8.085948 34 H 2.439523 4.188741 3.174145 7.094008 3.779778 35 H 2.120372 4.267242 4.332033 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742012 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289962 9.773816 6.919521 42 H 7.639157 10.054631 9.629206 13.927027 10.618567 43 H 6.511064 8.775825 8.659598 13.610906 9.864589 44 H 3.387167 5.160332 5.010094 9.858304 6.122585 45 H 2.569928 3.956494 3.547406 8.105413 4.479190 46 H 2.769309 4.791209 4.198029 8.597389 5.102087 47 H 2.685093 4.464682 4.392270 9.448333 5.588334 48 H 3.436944 5.698708 5.407157 10.257738 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031443 9.070349 9.025231 7.924659 6.718123 27 C 8.701717 9.608511 9.365064 8.151030 7.068828 28 C 10.081816 10.989898 10.723910 9.488902 8.429782 29 C 10.838660 11.845696 11.705926 10.526281 9.386627 30 C 10.316413 11.422375 11.444671 10.359971 9.132606 31 C 8.962951 10.091709 10.173525 9.140111 7.882082 32 H 7.934914 8.373571 8.096618 7.338558 6.842702 33 H 9.088295 10.046649 10.107737 9.217964 8.169372 34 H 5.104236 5.995064 5.838667 4.726284 3.538436 35 H 6.797008 8.065400 8.393765 7.543027 6.170858 36 H 2.929272 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680461 7.413515 6.432214 42 H 11.915359 12.911648 12.743478 11.543396 10.425205 43 H 11.040862 12.198906 12.304755 11.266713 10.006854 44 H 7.076360 8.228551 8.539534 7.771712 6.543282 45 H 5.409799 6.502858 6.797664 6.086106 4.904939 46 H 6.455205 7.444975 7.325333 6.172351 4.940643 47 H 6.782778 7.941757 8.097597 7.136070 5.821946 48 H 7.837317 8.942426 8.944938 7.838041 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611898 6.428150 7.187756 7.198986 33 H 3.166881 3.691584 4.096256 4.084704 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037544 4.989289 5.046447 4.094396 36 H 7.308992 8.318701 9.600879 10.029836 9.215964 37 H 8.331247 9.142019 10.507910 11.150855 10.504443 38 H 10.045615 10.629539 12.012684 12.838457 12.368650 39 H 8.148564 8.190955 9.476254 10.606184 10.581268 40 H 5.904615 6.138660 7.477532 8.484043 8.322460 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319628 3.649010 4.727628 5.433286 5.217087 47 H 4.007772 4.724208 5.633687 5.956777 5.404699 48 H 2.671907 3.194778 3.927229 4.236243 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026280 4.983556 0.000000 35 H 2.828094 7.126641 4.779193 3.483163 0.000000 36 H 7.861197 8.797978 8.573826 5.229432 5.211597 37 H 9.129042 8.395987 9.261317 5.631980 6.806415 38 H 11.022545 9.126290 10.880919 7.017251 8.931435 39 H 9.437251 7.385027 9.495048 5.012508 8.081796 40 H 7.130533 6.482006 7.592269 2.756319 5.633059 41 H 3.363428 5.278311 4.255410 3.182953 4.521411 42 H 3.383810 7.965874 4.849043 6.933383 6.052598 43 H 2.132516 7.984662 4.102605 6.554029 4.562907 44 H 2.800507 5.158916 2.676937 3.644985 2.560717 45 H 4.099161 4.603027 3.783539 2.559566 3.028961 46 H 4.242059 7.415973 6.260358 2.653068 3.060131 47 H 4.428568 8.596701 6.840277 3.880960 2.513986 48 H 3.069161 7.887762 5.750827 3.754136 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317065 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814538 10.098907 7.350820 5.456087 42 H 11.091098 12.233106 13.909602 11.582275 9.502355 43 H 9.723644 11.145094 13.113318 11.540825 9.239065 44 H 6.055981 7.086896 9.032298 8.286657 6.107839 45 H 4.864950 5.513082 7.318613 6.655979 4.598969 46 H 5.798738 6.885341 8.468909 6.399645 4.061923 47 H 5.351628 6.963106 8.869826 7.555776 5.164723 48 H 6.691866 8.110823 9.929616 8.105682 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975353 4.514475 0.000000 45 H 4.571329 7.187101 6.069810 1.770076 0.000000 46 H 3.490859 6.386954 6.050415 4.763259 4.411891 47 H 4.893535 6.869831 5.982838 4.908572 4.829300 48 H 3.558064 5.131259 4.544443 4.417573 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447750497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000031 0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3496 3347. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000134 0.000000538 0.000000187 2 9 0.000000342 0.000001137 0.000000668 3 9 -0.000000423 0.000000393 -0.000000084 4 8 -0.000000207 -0.000000127 -0.000000100 5 7 0.000000626 -0.000000101 0.000000604 6 7 0.000000617 -0.000000490 0.000000087 7 7 0.000001243 -0.000000501 0.000000462 8 7 -0.000000245 0.000000099 -0.000000074 9 7 -0.000000497 -0.000002114 -0.000001200 10 6 0.000000982 -0.000000864 0.000000266 11 6 0.000000928 -0.000000327 0.000000496 12 6 0.000000638 0.000000172 0.000000362 13 6 0.000000063 0.000000388 0.000000111 14 6 -0.000000168 0.000000676 0.000000138 15 6 -0.000000732 0.000000804 -0.000000054 16 6 -0.000000124 0.000000472 0.000000100 17 6 -0.000000028 0.000000414 0.000000121 18 6 -0.000000138 -0.000000108 -0.000000188 19 6 -0.000000305 -0.000001873 -0.000000867 20 6 -0.000000237 -0.000000488 -0.000000320 21 6 -0.000000174 -0.000000848 -0.000000383 22 6 -0.000000116 -0.000001066 -0.000000520 23 6 -0.000000392 -0.000001330 -0.000000797 24 6 -0.000000522 -0.000001207 -0.000000821 25 6 -0.000000373 -0.000000596 -0.000000560 26 6 0.000000042 0.000000547 0.000000228 27 6 -0.000000241 0.000000358 0.000000051 28 6 -0.000000170 0.000000530 0.000000123 29 6 -0.000000060 0.000000982 0.000000340 30 6 0.000000132 0.000001158 0.000000543 31 6 0.000000179 0.000000939 0.000000556 32 1 0.000001042 -0.000001163 0.000000148 33 1 0.000000918 0.000000248 0.000000626 34 1 -0.000000079 -0.000000067 -0.000000176 35 1 0.000000010 0.000001060 0.000000436 36 1 -0.000000010 0.000000288 0.000000102 37 1 0.000000082 -0.000000488 -0.000000155 38 1 -0.000000018 -0.000001242 -0.000000515 39 1 -0.000000649 -0.000001385 -0.000000958 40 1 -0.000000572 -0.000000647 -0.000000599 41 1 -0.000000312 0.000000061 -0.000000164 42 1 -0.000000079 0.000001112 0.000000396 43 1 0.000000266 0.000001466 0.000000758 44 1 0.000000681 0.000000476 0.000000606 45 1 0.000000540 0.000000035 0.000000330 46 1 -0.000000823 0.000000576 -0.000000282 47 1 -0.000000812 0.000001063 -0.000000044 48 1 -0.000000690 0.000001041 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 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 0.000000230 RMS 0.000000051 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 154 DE= 3.23D-11 DEPred=-8.63D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00289 0.00333 0.00384 0.00452 0.00746 Eigenvalues --- 0.00874 0.01034 0.01288 0.01591 0.01662 Eigenvalues --- 0.01852 0.01967 0.02096 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02348 0.02352 0.02484 Eigenvalues --- 0.02525 0.02891 0.03158 0.03356 0.04397 Eigenvalues --- 0.04786 0.04853 0.05214 0.05438 0.05544 Eigenvalues --- 0.05612 0.05991 0.06661 0.07098 0.07389 Eigenvalues --- 0.07736 0.08381 0.08539 0.09595 0.12763 Eigenvalues --- 0.15356 0.15466 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16113 0.16239 0.17309 0.17915 Eigenvalues --- 0.18891 0.19414 0.21412 0.22023 0.22072 Eigenvalues --- 0.22719 0.23039 0.23221 0.23395 0.23734 Eigenvalues --- 0.24123 0.24543 0.24804 0.24998 0.25035 Eigenvalues --- 0.25108 0.25324 0.25799 0.26584 0.27020 Eigenvalues --- 0.28325 0.29333 0.29484 0.30396 0.31078 Eigenvalues --- 0.33041 0.33418 0.33669 0.34525 0.34659 Eigenvalues --- 0.34700 0.34911 0.34983 0.35171 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35624 0.35723 Eigenvalues --- 0.35927 0.36007 0.36115 0.36220 0.37403 Eigenvalues --- 0.39001 0.40566 0.41132 0.42750 0.42944 Eigenvalues --- 0.43414 0.45240 0.45940 0.46112 0.46703 Eigenvalues --- 0.47195 0.47313 0.47469 0.47889 0.48079 Eigenvalues --- 0.48614 0.48784 0.50043 0.51456 0.52546 Eigenvalues --- 0.52941 0.53368 0.54416 0.55909 0.59961 Eigenvalues --- 0.64933 0.66663 1.31040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.96468674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88597643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000238 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.694136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978214 7.926408 6.673970 2 9 0 -1.988324 10.819629 2.821639 3 9 0 2.368678 9.374722 -0.053929 4 8 0 1.084349 8.418107 4.470989 5 7 0 1.125708 11.198067 5.088927 6 7 0 2.144347 10.918920 5.933764 7 7 0 2.700542 12.625064 4.565943 8 7 0 -0.492541 7.381484 6.490037 9 7 0 3.769667 4.254652 11.989599 10 6 0 3.060452 11.797908 5.581554 11 6 0 1.478450 12.214566 4.284375 12 6 0 -0.101721 10.427980 5.116298 13 6 0 -0.055014 9.191333 4.180183 14 6 0 -1.351370 8.339600 4.374185 15 6 0 -1.369587 7.118403 3.444107 16 6 0 -1.478645 7.879721 5.803593 17 6 0 -2.193970 7.228414 8.034291 18 6 0 -0.874672 7.012491 7.765511 19 6 0 2.985533 4.722330 11.278233 20 6 0 0.120905 6.429465 8.682171 21 6 0 -0.114482 6.371063 10.060124 22 6 0 0.818271 5.809770 10.914033 23 6 0 2.013897 5.301554 10.396981 24 6 0 2.264328 5.361436 9.023456 25 6 0 1.322305 5.921907 8.177764 26 6 0 0.070364 9.649151 2.730453 27 6 0 1.179526 9.294248 1.966888 28 6 0 1.284285 9.733451 0.659013 29 6 0 0.321841 10.524102 0.058199 30 6 0 -0.789954 10.885383 0.808473 31 6 0 -0.892055 10.445708 2.114865 32 1 0 4.019562 11.849407 6.077712 33 1 0 0.822180 12.620262 3.528118 34 1 0 0.911349 7.972159 5.323307 35 1 0 -2.207668 8.975395 4.141065 36 1 0 -2.744248 7.002550 8.934883 37 1 0 -1.027536 6.781813 10.475313 38 1 0 0.628959 5.770620 11.980286 39 1 0 3.191509 4.967155 8.624174 40 1 0 1.510952 5.962916 7.112289 41 1 0 1.954244 8.676499 2.399702 42 1 0 0.442367 10.846424 -0.968788 43 1 0 -1.578162 11.502499 0.394379 44 1 0 -0.929892 11.080884 4.842121 45 1 0 -0.239448 10.104754 6.147351 46 1 0 -0.487790 6.499159 3.616966 47 1 0 -2.260864 6.514997 3.627502 48 1 0 -1.377773 7.428478 2.397894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918441 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647507 4.234263 4.799947 0.000000 5 N 5.482544 3.870530 5.596295 2.848111 0.000000 6 N 5.978601 5.174374 6.187676 3.085024 1.352515 7 N 7.666122 5.318614 5.658451 4.507725 2.188592 8 N 2.551342 5.245508 7.415056 2.763643 4.375859 9 N 9.341927 12.661156 13.161476 9.004154 10.140059 10 C 7.255851 5.836463 6.173253 4.069570 2.084640 11 C 6.630258 4.012975 5.260998 3.821419 1.343503 12 C 4.118060 2.996351 5.826102 2.421317 1.449264 13 C 4.045258 2.869613 4.882173 1.407336 2.499379 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697644 3.803862 5.594806 2.960662 5.057231 16 C 1.734487 4.218398 7.165715 2.938475 4.278413 17 C 1.718345 6.333314 9.531196 4.985968 5.954291 18 C 2.539999 6.338485 8.788805 4.082572 5.355807 19 C 8.187285 11.551203 12.265527 7.975703 9.148859 20 C 3.984752 7.620251 9.489282 4.755731 6.054800 21 C 4.699585 8.700385 10.838917 6.071740 7.039236 22 C 6.072198 9.922827 11.636530 6.956079 7.941040 23 C 6.758094 10.190815 11.222213 6.759759 7.983306 24 C 6.291536 9.291903 9.925537 5.608970 7.130444 25 C 4.977337 7.977219 8.987636 4.475245 6.116979 26 C 5.273803 2.369921 3.620821 2.360741 3.012522 27 C 6.427629 3.618378 2.346115 2.654657 3.657124 28 C 7.590390 4.070221 1.346432 4.037483 4.668446 29 C 7.836250 3.613973 2.350146 4.948671 5.138935 30 C 6.924454 2.343768 3.605938 4.797341 4.699980 31 C 5.611094 1.356890 4.059933 3.683566 3.671847 32 H 8.044521 6.910655 6.815168 4.792792 3.126713 33 H 6.809673 3.411792 5.075061 4.314609 2.133282 34 H 4.117656 4.772267 5.745055 0.977366 3.241506 35 H 2.847758 2.278200 6.220962 3.355115 4.117051 36 H 2.453566 7.246604 10.609805 6.048828 6.882609 37 H 4.423285 8.706653 11.363203 6.571867 7.290605 38 H 6.768760 10.780699 12.682212 7.975344 8.786055 39 H 7.115193 9.734040 9.767967 5.796390 7.455855 40 H 4.919354 7.364935 7.983157 3.631311 5.625763 41 H 6.569714 4.507202 2.584488 2.261352 3.778453 42 H 8.867842 4.502923 2.591051 5.991664 6.106269 43 H 7.360831 2.554630 4.506214 5.763783 5.426083 44 H 4.183540 2.295840 6.145149 3.359359 2.073678 45 H 3.538836 3.824915 6.766915 2.721656 2.044320 46 H 4.193391 4.642263 5.468431 2.623611 5.181677 47 H 3.433313 4.387886 6.569902 3.940019 5.961189 48 H 4.592840 3.471633 4.882130 3.367363 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447030 6.433743 0.000000 9 N 9.150261 11.239106 7.628150 0.000000 10 C 1.317543 1.358377 5.740549 9.923041 0.000000 11 C 2.200591 1.319583 5.666430 11.312841 2.087823 12 C 2.440102 3.603158 3.364675 10.016980 3.477428 13 C 3.301028 4.419548 2.966885 9.999299 4.296999 14 C 4.615758 5.900845 2.476368 10.045215 5.734267 15 C 5.743697 6.938861 3.180583 10.374895 6.789086 16 C 4.730724 6.443265 1.300710 8.885526 6.000408 17 C 6.070671 8.069048 2.302828 7.749367 7.382761 18 C 5.265924 7.383791 1.381671 6.857002 6.569253 19 C 8.226097 10.372524 6.488060 1.157424 9.084138 20 C 5.639439 7.872949 2.467409 5.383526 6.861119 21 C 6.543100 8.787658 3.729531 4.825835 7.719356 22 C 7.257063 9.502075 4.874449 3.505135 8.325894 23 C 7.175801 9.386494 5.086506 2.591364 8.153909 24 C 6.359734 8.533464 4.254308 3.505570 7.342253 25 C 5.539082 7.738030 2.876187 4.826946 6.654987 26 C 4.021805 4.375263 4.426471 11.336544 4.656883 27 C 4.393921 4.490314 5.187808 11.513518 4.782469 28 C 5.474308 5.062738 6.533736 12.828740 5.625670 29 C 6.164387 5.512896 7.204707 13.912290 6.295238 30 C 5.905917 5.415592 6.681761 13.775860 6.200050 31 C 4.901801 4.864580 5.356418 12.552737 5.428507 32 H 2.098323 2.151024 6.363287 9.627729 1.081073 33 H 3.229524 2.146008 6.160053 12.258376 3.146860 34 H 3.252128 5.042255 1.918610 8.150416 4.395644 35 H 5.092259 6.131161 3.316607 10.936793 6.147738 36 H 6.945721 8.963596 3.345303 7.701514 8.242258 37 H 6.913911 9.108392 4.065496 5.629633 8.113060 38 H 8.084666 10.307635 5.830564 3.487448 9.120534 39 H 6.615010 8.680660 4.894461 3.488268 7.478898 40 H 5.133428 7.230714 2.532492 5.639868 6.228261 41 H 4.189771 4.565165 4.939095 10.715158 4.592502 42 H 7.109657 6.236679 8.277315 14.914496 7.118053 43 H 6.699435 6.080248 7.437633 14.682632 6.964969 44 H 3.266323 3.954848 4.073385 10.943936 4.121132 45 H 2.528036 4.182865 2.756391 9.188501 3.751831 46 H 5.641807 6.970849 3.005504 9.657367 6.672808 47 H 6.642233 7.926484 3.474460 10.554673 7.748798 48 H 6.090229 6.952525 4.187061 11.338876 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799095 2.544344 1.563211 0.000000 15 C 5.898156 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976897 2.526363 1.506948 2.481667 17 C 7.239493 4.809305 4.825177 3.916770 4.664923 18 C 6.687082 4.391053 4.274783 3.672812 4.350942 19 C 10.359486 8.947347 8.921839 8.919599 9.278026 20 C 7.392627 5.362195 5.284577 4.937099 5.489401 21 C 8.369184 6.395323 6.521592 6.142876 6.775359 22 C 9.241732 7.469135 7.585666 7.340094 7.892974 23 C 9.243396 7.657786 7.619668 7.538488 7.943007 24 C 8.369103 6.821579 6.595813 6.599883 6.886321 25 C 7.401379 5.630730 5.344792 5.240323 5.575428 26 C 3.313418 2.515639 1.525462 2.537343 2.997906 27 C 3.740102 3.584094 2.536407 3.621032 3.662575 28 C 4.397373 4.719192 3.806081 4.763613 4.651695 29 C 4.696380 5.076712 4.348453 5.118538 5.091570 30 C 4.358243 4.386369 3.844265 4.417070 4.633862 31 C 3.668096 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221890 6.638348 7.639451 33 H 1.080373 2.860421 3.598918 4.874856 5.922951 34 H 4.404429 2.664624 1.930537 2.481077 3.076194 35 H 4.909199 2.737900 2.163812 1.091708 2.153264 36 H 8.162323 5.770452 5.884720 4.952553 5.661426 37 H 8.609441 6.547573 6.810304 6.305183 7.047564 38 H 10.073387 8.327018 8.544630 8.268865 8.870009 39 H 8.619362 7.278130 6.937770 7.076266 7.229424 40 H 6.861580 5.149902 4.633807 4.619386 4.805020 41 H 4.036867 3.830740 2.733548 3.865122 3.816582 42 H 5.526392 6.123675 5.431264 6.168390 6.054334 43 H 4.998199 5.062705 4.689753 5.088637 5.344590 44 H 2.719638 1.089644 2.184943 2.812694 4.224811 45 H 3.297447 1.089273 2.176718 2.737930 4.183663 46 H 6.080906 4.222875 2.784297 2.169418 1.091289 47 H 6.848287 4.710610 3.511980 2.171149 1.091836 48 H 5.884171 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254428 5.761673 10.287677 6.766969 27 C 4.877198 7.243034 6.561263 10.529256 7.377174 28 C 6.126728 8.530428 7.909933 11.864798 8.754476 29 C 6.576021 8.989378 8.553696 12.909104 9.548787 30 C 5.870223 8.219315 7.962841 12.722161 9.092854 31 C 4.531566 6.861893 6.611889 11.478678 7.764394 32 H 6.787034 7.986850 7.085051 8.883122 7.166485 33 H 5.739713 7.646881 7.230622 11.274826 8.085915 34 H 2.439527 4.188747 3.174145 7.093995 3.779772 35 H 2.120371 4.267241 4.332030 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932812 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784775 4.022191 2.686915 4.590047 2.148123 41 H 4.899597 7.145154 6.289960 9.773808 6.919517 42 H 7.639160 10.054637 9.629207 13.927015 10.618563 43 H 6.511069 8.775835 8.659599 13.610888 9.864583 44 H 3.387182 5.160365 5.010097 9.858260 6.122570 45 H 2.569933 3.956518 3.547399 8.105365 4.479165 46 H 2.769310 4.791203 4.198049 8.597447 5.102124 47 H 2.685090 4.464665 4.392283 9.448387 5.588364 48 H 3.436943 5.698700 5.407168 10.257782 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070346 9.025218 7.924636 6.718102 27 C 8.701721 9.608512 9.365054 8.151010 7.068809 28 C 10.081821 10.989899 10.723902 9.488884 8.429765 29 C 10.838663 11.845695 11.705916 10.526263 9.386611 30 C 10.316414 11.422371 11.444658 10.359950 9.132589 31 C 8.962951 10.091704 10.173510 9.140088 7.882063 32 H 7.934871 8.373499 8.096490 7.338394 6.842564 33 H 9.088285 10.046619 10.107668 9.217868 8.169290 34 H 5.104241 5.995065 5.838656 4.726260 3.538410 35 H 6.797002 8.065394 8.393759 7.543023 6.170854 36 H 2.929268 4.246327 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055517 8.680453 7.413495 6.432194 42 H 11.915362 12.911647 12.743469 11.543379 10.425190 43 H 11.040862 12.198900 12.304741 11.266693 10.006838 44 H 7.076359 8.228537 8.539497 7.771660 6.543237 45 H 5.409793 6.502839 6.797620 6.086045 4.904881 46 H 6.455235 7.445014 7.325386 6.172414 4.940702 47 H 6.782795 7.941785 8.097646 7.136133 5.822005 48 H 7.837334 8.942452 8.944977 7.838089 6.554927 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625072 5.611909 6.428166 7.187775 7.199005 33 H 3.166860 3.691546 4.096216 4.084675 3.606279 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762825 4.037548 4.989296 5.046455 4.094403 36 H 7.309000 8.318705 9.600882 10.029843 9.215975 37 H 8.331258 9.142033 10.507923 11.150866 10.504453 38 H 10.045617 10.629545 12.012690 12.838460 12.368650 39 H 8.148532 8.190926 9.476227 10.606158 10.581240 40 H 5.904583 6.138629 7.477506 8.484019 8.322436 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740349 3.988569 4.921032 4.976219 4.040807 45 H 3.461033 4.488506 5.708020 6.129329 5.423657 46 H 3.319622 3.649003 4.727619 5.433276 5.217077 47 H 4.007772 4.724209 5.633689 5.956778 5.404699 48 H 2.671907 3.194784 3.927234 4.236243 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465177 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434503 5.026248 4.983524 0.000000 35 H 2.828099 7.126636 4.779198 3.483166 0.000000 36 H 7.861209 8.797987 8.573868 5.229437 5.211596 37 H 9.129051 8.395987 9.261342 5.631995 6.806410 38 H 11.022543 9.126238 10.880904 7.017256 8.931429 39 H 9.437221 7.384818 9.494923 5.012475 8.081793 40 H 7.130506 6.481840 7.592163 2.756272 5.633058 41 H 3.363428 5.278319 4.255368 3.182953 4.521415 42 H 3.383810 7.965894 4.849013 6.933384 6.052606 43 H 2.132516 7.984682 4.102604 6.554029 4.562914 44 H 2.800501 5.158916 2.676947 3.644980 2.560718 45 H 4.099158 4.603024 3.783545 2.559559 3.028949 46 H 4.242050 7.415973 6.260337 2.653096 3.060131 47 H 4.428566 8.596698 6.840270 3.880981 2.513987 48 H 3.069154 7.887770 5.750811 3.754160 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221102 8.814553 10.098916 7.350790 5.456053 42 H 11.091105 12.233117 13.909606 11.582250 9.502333 43 H 9.723658 11.145102 13.113316 11.540798 9.239043 44 H 6.056021 7.086917 9.032293 8.286589 6.107780 45 H 4.864980 5.513100 7.318605 6.655903 4.598894 46 H 5.798728 6.885357 8.468944 6.399719 4.061995 47 H 5.351604 6.963103 8.869846 7.555853 5.164797 48 H 6.691853 8.110829 9.929637 8.105740 5.719976 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479366 5.975344 4.514468 0.000000 45 H 4.571331 7.187099 6.069805 1.770076 0.000000 46 H 3.490855 6.386944 6.050405 4.763262 4.411898 47 H 4.893538 6.869833 5.982837 4.908575 4.829298 48 H 3.558075 5.131259 4.544434 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724524 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4460835089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000041 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2404 2232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000063 0.000000809 0.000000337 2 9 0.000000380 0.000001114 0.000000698 3 9 -0.000000417 0.000000385 -0.000000085 4 8 -0.000000178 -0.000000054 -0.000000127 5 7 0.000000925 -0.000000021 0.000000236 6 7 0.000000829 -0.000000784 0.000000237 7 7 0.000000827 -0.000000487 0.000000273 8 7 -0.000000168 -0.000000080 -0.000000014 9 7 -0.000000456 -0.000002186 -0.000001140 10 6 0.000000940 -0.000000872 0.000000440 11 6 0.000000915 0.000000010 0.000000508 12 6 0.000000385 0.000000159 0.000000403 13 6 0.000000174 0.000000213 0.000000255 14 6 -0.000000191 0.000000520 0.000000134 15 6 -0.000000642 0.000000936 -0.000000069 16 6 -0.000000258 0.000000639 0.000000100 17 6 -0.000000094 0.000000333 0.000000105 18 6 -0.000000156 -0.000000060 -0.000000217 19 6 -0.000000457 -0.000001753 -0.000001038 20 6 -0.000000226 -0.000000497 -0.000000307 21 6 -0.000000066 -0.000000652 -0.000000315 22 6 -0.000000203 -0.000001089 -0.000000526 23 6 -0.000000333 -0.000001389 -0.000000751 24 6 -0.000000479 -0.000001181 -0.000000832 25 6 -0.000000389 -0.000000801 -0.000000590 26 6 -0.000000070 0.000000598 0.000000215 27 6 -0.000000135 0.000000381 -0.000000004 28 6 -0.000000194 0.000000596 0.000000063 29 6 -0.000000097 0.000000959 0.000000373 30 6 0.000000158 0.000001145 0.000000557 31 6 0.000000152 0.000000958 0.000000427 32 1 0.000001070 -0.000001179 0.000000162 33 1 0.000001037 0.000000153 0.000000756 34 1 -0.000000265 -0.000000107 -0.000000149 35 1 -0.000000002 0.000000996 0.000000369 36 1 -0.000000046 0.000000282 0.000000078 37 1 0.000000115 -0.000000507 -0.000000134 38 1 -0.000000027 -0.000001222 -0.000000515 39 1 -0.000000665 -0.000001422 -0.000000977 40 1 -0.000000546 -0.000000667 -0.000000563 41 1 -0.000000334 0.000000087 -0.000000165 42 1 -0.000000089 0.000001100 0.000000399 43 1 0.000000266 0.000001436 0.000000751 44 1 0.000000661 0.000000462 0.000000602 45 1 0.000000532 0.000000061 0.000000349 46 1 -0.000000787 0.000000556 -0.000000253 47 1 -0.000000782 0.000001091 -0.000000048 48 1 -0.000000678 0.000001034 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 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 0.000000295 RMS 0.000000063 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 90 155 DE= -2.27D-11 DEPred=-3.69D-11 R= 6.15D-01 Trust test= 6.15D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00290 0.00336 0.00389 0.00454 0.00620 Eigenvalues --- 0.00872 0.01029 0.01270 0.01566 0.01660 Eigenvalues --- 0.01850 0.01968 0.02097 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02303 0.02330 0.02350 0.02481 Eigenvalues --- 0.02523 0.02887 0.03156 0.03357 0.04405 Eigenvalues --- 0.04772 0.04834 0.05215 0.05439 0.05544 Eigenvalues --- 0.05612 0.05993 0.06663 0.07097 0.07415 Eigenvalues --- 0.07737 0.08413 0.08558 0.09594 0.12766 Eigenvalues --- 0.15356 0.15520 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16116 0.16238 0.17324 0.17912 Eigenvalues --- 0.18886 0.19414 0.21452 0.22024 0.22088 Eigenvalues --- 0.22711 0.23042 0.23218 0.23404 0.23734 Eigenvalues --- 0.24121 0.24539 0.24792 0.24998 0.25035 Eigenvalues --- 0.25097 0.25329 0.25799 0.26637 0.27012 Eigenvalues --- 0.28325 0.29338 0.29482 0.30398 0.31078 Eigenvalues --- 0.33041 0.33497 0.33674 0.34526 0.34659 Eigenvalues --- 0.34700 0.34923 0.34984 0.35187 0.35488 Eigenvalues --- 0.35537 0.35572 0.35602 0.35624 0.35724 Eigenvalues --- 0.35933 0.36016 0.36123 0.36220 0.37403 Eigenvalues --- 0.39069 0.40574 0.41117 0.42759 0.42958 Eigenvalues --- 0.43422 0.45231 0.45949 0.46112 0.46712 Eigenvalues --- 0.47254 0.47329 0.47470 0.47888 0.48099 Eigenvalues --- 0.48614 0.48819 0.50135 0.51453 0.52580 Eigenvalues --- 0.52952 0.53412 0.54432 0.55909 0.59967 Eigenvalues --- 0.65003 0.66688 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.05831859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90190319D-03 Quartic linear search produced a step of -0.29551. Iteration 1 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 0.00000 -0.00000 3.27771 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 -0.00000 0.00000 2.11343 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 -0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14217 -0.00000 0.00000 -0.00000 0.00000 2.14217 A41 2.15730 0.00000 -0.00000 0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A72 2.06795 0.00000 -0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 -0.00000 0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 -0.00000 0.00000 -0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00001 -0.00000 0.00000 1.27259 D6 -0.83469 0.00000 0.00001 -0.00000 0.00000 -0.83469 D7 -2.93360 0.00000 0.00001 -0.00000 0.00000 -2.93360 D8 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11632 -0.00000 -0.00000 -0.00000 -0.00000 -3.11632 D13 0.03445 -0.00000 -0.00000 -0.00000 -0.00000 0.03444 D14 -1.55819 0.00000 0.00000 0.00000 0.00001 -1.55819 D15 2.58267 -0.00000 0.00000 0.00000 0.00001 2.58268 D16 0.54313 0.00000 0.00000 0.00000 0.00001 0.54314 D17 1.55401 0.00000 0.00001 0.00000 0.00001 1.55402 D18 -0.58831 0.00000 0.00001 0.00000 0.00001 -0.58830 D19 -2.62785 0.00000 0.00001 0.00000 0.00001 -2.62784 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13438 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 -0.00000 0.00000 -0.00748 D27 -3.12023 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.480049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978207 7.926428 6.673977 2 9 0 -1.988324 10.819621 2.821634 3 9 0 2.368685 9.374724 -0.053927 4 8 0 1.084354 8.418110 4.470992 5 7 0 1.125702 11.198075 5.088923 6 7 0 2.144346 10.918931 5.933755 7 7 0 2.700523 12.625089 4.565943 8 7 0 -0.492538 7.381481 6.490037 9 7 0 3.769657 4.254623 11.989594 10 6 0 3.060442 11.797930 5.581548 11 6 0 1.478433 12.214583 4.284377 12 6 0 -0.101723 10.427982 5.116296 13 6 0 -0.055010 9.191334 4.180184 14 6 0 -1.351365 8.339598 4.374186 15 6 0 -1.369579 7.118399 3.444111 16 6 0 -1.478641 7.879725 5.803595 17 6 0 -2.193964 7.228431 8.034298 18 6 0 -0.874668 7.012497 7.765514 19 6 0 2.985526 4.722307 11.278229 20 6 0 0.120906 6.429464 8.682173 21 6 0 -0.114475 6.371072 10.060127 22 6 0 0.818275 5.809772 10.914034 23 6 0 2.013893 5.301539 10.396979 24 6 0 2.264318 5.361410 9.023453 25 6 0 1.322297 5.921888 8.177762 26 6 0 0.070367 9.649149 2.730453 27 6 0 1.179532 9.294249 1.966889 28 6 0 1.284290 9.733451 0.659013 29 6 0 0.321844 10.524096 0.058197 30 6 0 -0.789953 10.885375 0.808469 31 6 0 -0.892054 10.445702 2.114862 32 1 0 4.019554 11.849433 6.077704 33 1 0 0.822157 12.620278 3.528125 34 1 0 0.911353 7.972162 5.323310 35 1 0 -2.207664 8.975391 4.141062 36 1 0 -2.744241 7.002575 8.934893 37 1 0 -1.027522 6.781836 10.475319 38 1 0 0.628968 5.770630 11.980288 39 1 0 3.191492 4.967115 8.624168 40 1 0 1.510940 5.962889 7.112286 41 1 0 1.954251 8.676504 2.399705 42 1 0 0.442369 10.846417 -0.968791 43 1 0 -1.578163 11.502487 0.394373 44 1 0 -0.929897 11.080881 4.842119 45 1 0 -0.239448 10.104757 6.147350 46 1 0 -0.487780 6.499157 3.616972 47 1 0 -2.260854 6.514992 3.627506 48 1 0 -1.377764 7.428471 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918433 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647504 4.234263 4.799949 0.000000 5 N 5.482531 3.870528 5.596296 2.848114 0.000000 6 N 5.978591 5.174372 6.187669 3.085023 1.352515 7 N 7.666107 5.318610 5.658462 4.507736 2.188592 8 N 2.551342 5.245508 7.415058 2.763645 4.375867 9 N 9.341927 12.661162 13.161480 9.004158 10.140083 10 C 7.255840 5.836459 6.173252 4.069575 2.084640 11 C 6.630241 4.012972 5.261010 3.821430 1.343503 12 C 4.118046 2.996351 5.826102 2.421318 1.449264 13 C 4.045253 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994436 5.875240 2.438906 3.849365 15 C 3.697652 3.803861 5.594809 2.960662 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278412 17 C 1.718345 6.333308 9.531197 4.985966 5.954283 18 C 2.539999 6.338483 8.788806 4.082572 5.355809 19 C 8.187284 11.551208 12.265531 7.975707 9.148881 20 C 3.984752 7.620252 9.489284 4.755733 6.054809 21 C 4.699585 8.700384 10.838916 6.071737 7.039238 22 C 6.072198 9.922828 11.636530 6.956078 7.941047 23 C 6.758094 10.190820 11.222217 6.759762 7.983325 24 C 6.291535 9.291909 9.925543 5.608978 7.130472 25 C 4.977337 7.977224 8.987642 4.475253 6.117003 26 C 5.273799 2.369921 3.620821 2.360742 3.012522 27 C 6.427628 3.618378 2.346115 2.654658 3.657124 28 C 7.590389 4.070221 1.346432 4.037484 4.668446 29 C 7.836247 3.613972 2.350146 4.948672 5.138934 30 C 6.924450 2.343768 3.605938 4.797342 4.699979 31 C 5.611088 1.356890 4.059933 3.683567 3.671845 32 H 8.044512 6.910651 6.815163 4.792797 3.126712 33 H 6.809654 3.411788 5.075083 4.314622 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241511 35 H 2.847757 2.278197 6.220962 3.355115 4.117049 36 H 2.453566 7.246598 10.609806 6.048825 6.882599 37 H 4.423286 8.706649 11.363199 6.571861 7.290596 38 H 6.768760 10.780699 12.682210 7.975341 8.786058 39 H 7.115192 9.734049 9.767977 5.796402 7.455891 40 H 4.919353 7.364943 7.983167 3.631325 5.625796 41 H 6.569715 4.507202 2.584488 2.261353 3.778454 42 H 8.867840 4.502923 2.591051 5.991666 6.106268 43 H 7.360825 2.554630 4.506214 5.763783 5.426081 44 H 4.183522 2.295840 6.145151 3.359359 2.073677 45 H 3.538821 3.824916 6.766915 2.721655 2.044320 46 H 4.193400 4.642262 5.468435 2.623611 5.181679 47 H 3.433326 4.387885 6.569905 3.940018 5.961189 48 H 4.592847 3.471633 4.882133 3.367363 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447040 6.433755 0.000000 9 N 9.150291 11.239143 7.628150 0.000000 10 C 1.317543 1.358377 5.740561 9.923080 0.000000 11 C 2.200591 1.319583 5.666439 11.312870 2.087823 12 C 2.440102 3.603158 3.364679 10.016994 3.477428 13 C 3.301026 4.419553 2.966888 9.999305 4.297000 14 C 4.615758 5.900848 2.476368 10.045215 5.734268 15 C 5.743696 6.938866 3.180579 10.374886 6.789089 16 C 4.730724 6.443266 1.300711 8.885527 6.000409 17 C 6.070667 8.069039 2.302828 7.749366 7.382756 18 C 5.265930 7.383796 1.381671 6.857002 6.569260 19 C 8.226125 10.372558 6.488060 1.157424 9.084174 20 C 5.639453 7.872963 2.467409 5.383526 6.861135 21 C 6.543106 8.787661 3.729531 4.825835 7.719362 22 C 7.257075 9.502087 4.874449 3.505135 8.325908 23 C 7.175826 9.386523 5.086506 2.591364 8.153939 24 C 6.359769 8.533504 4.254308 3.505570 7.342296 25 C 5.539113 7.738064 2.876188 4.826946 6.655024 26 C 4.021801 4.375267 4.426472 11.336550 4.656882 27 C 4.393915 4.490322 5.187810 11.513523 4.782469 28 C 5.474301 5.062746 6.533737 12.828744 5.625669 29 C 6.164381 5.512900 7.204708 13.912295 6.295235 30 C 5.905912 5.415592 6.681762 13.775865 6.200047 31 C 4.901798 4.864580 5.356419 12.552743 5.428504 32 H 2.098323 2.151024 6.363300 9.627774 1.081073 33 H 3.229524 2.146008 6.160060 12.258402 3.146860 34 H 3.252132 5.042267 1.918611 8.150420 4.395653 35 H 5.092258 6.131159 3.316608 10.936794 6.147737 36 H 6.945715 8.963584 3.345303 7.701513 8.242250 37 H 6.913906 9.108383 4.065495 5.629633 8.113053 38 H 8.084673 10.307640 5.830564 3.487448 9.120541 39 H 6.615055 8.680714 4.894462 3.488268 7.478953 40 H 5.133468 7.230759 2.532493 5.639868 6.228307 41 H 4.189765 4.565176 4.939097 10.715163 4.592503 42 H 7.109651 6.236683 8.277316 14.914501 7.118050 43 H 6.699431 6.080246 7.437634 14.682639 6.964965 44 H 3.266324 3.954846 4.073386 10.943949 4.121132 45 H 2.528038 4.182863 2.756396 9.188515 3.751831 46 H 5.641806 6.970858 3.005498 9.657355 6.672813 47 H 6.642233 7.926488 3.474454 10.554660 7.748800 48 H 6.090227 6.952531 4.187057 11.338867 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898161 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976894 2.526362 1.506948 2.481668 17 C 7.239483 4.809297 4.825175 3.916770 4.664927 18 C 6.687085 4.391052 4.274783 3.672812 4.350940 19 C 10.359512 8.947360 8.921845 8.919598 9.278017 20 C 7.392638 5.362200 5.284580 4.937099 5.489396 21 C 8.369185 6.395322 6.521591 6.142876 6.775357 22 C 9.241740 7.469138 7.585666 7.340094 7.892970 23 C 9.243419 7.657797 7.619672 7.538488 7.942999 24 C 8.369135 6.821596 6.595821 6.599883 6.886311 25 C 7.401407 5.630745 5.344800 5.240323 5.575419 26 C 3.313424 2.515639 1.525462 2.537343 2.997907 27 C 3.740113 3.584094 2.536407 3.621033 3.662577 28 C 4.397383 4.719192 3.806082 4.763614 4.651697 29 C 4.696386 5.076713 4.348454 5.118537 5.091571 30 C 4.358246 4.386369 3.844265 4.417069 4.633862 31 C 3.668098 3.103795 2.557271 3.122689 3.614675 32 H 3.131557 4.464275 5.221891 6.638350 7.639453 33 H 1.080373 2.860420 3.598925 4.874858 5.922958 34 H 4.404440 2.664625 1.930537 2.481076 3.076191 35 H 4.909197 2.737898 2.163811 1.091708 2.153264 36 H 8.162309 5.770442 5.884716 4.952553 5.661431 37 H 8.609431 6.547565 6.810300 6.305182 7.047564 38 H 10.073389 8.327018 8.544628 8.268864 8.870006 39 H 8.619405 7.278152 6.937781 7.076266 7.229411 40 H 6.861618 5.149923 4.633819 4.619386 4.805008 41 H 4.036879 3.830740 2.733548 3.865124 3.816585 42 H 5.526399 6.123676 5.431264 6.168390 6.054335 43 H 4.998199 5.062706 4.689753 5.088636 5.344589 44 H 2.719635 1.089644 2.184943 2.812691 4.224809 45 H 3.297445 1.089273 2.176718 2.737930 4.183662 46 H 6.080914 4.222875 2.784297 2.169418 1.091289 47 H 6.848291 4.710608 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763208 2.452062 2.418972 25 C 4.161136 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287682 6.766971 27 C 4.877199 7.243034 6.561264 10.529261 7.377176 28 C 6.126729 8.530428 7.909934 11.864802 8.754478 29 C 6.576020 8.989377 8.553696 12.909109 9.548788 30 C 5.870221 8.219312 7.962841 12.722166 9.092855 31 C 4.531564 6.861890 6.611889 11.478683 7.764395 32 H 6.787037 7.986847 7.085059 8.883164 7.166504 33 H 5.739711 7.646868 7.230622 11.274849 8.085923 34 H 2.439526 4.188745 3.174144 7.093999 3.779773 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784775 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289961 9.773812 6.919519 42 H 7.639159 10.054635 9.629207 13.927020 10.618565 43 H 6.511067 8.775832 8.659598 13.610894 9.864584 44 H 3.387176 5.160353 5.010094 9.858272 6.122572 45 H 2.569929 3.956508 3.547398 8.105377 4.479170 46 H 2.769312 4.791208 4.198047 8.597436 5.102118 47 H 2.685091 4.464671 4.392281 9.448374 5.588358 48 H 3.436944 5.698703 5.407167 10.257774 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070347 9.025222 7.924644 6.718109 27 C 8.701720 9.608512 9.365058 8.151017 7.068815 28 C 10.081820 10.989899 10.723905 9.488891 8.429771 29 C 10.838662 11.845695 11.705919 10.526269 9.386617 30 C 10.316413 11.422372 11.444662 10.359957 9.132594 31 C 8.962951 10.091705 10.173515 9.140095 7.882069 32 H 7.934880 8.373516 8.096526 7.338442 6.842604 33 H 9.088284 10.046624 10.107687 9.217897 8.169314 34 H 5.104239 5.995064 5.838659 4.726267 3.538418 35 H 6.797003 8.065395 8.393761 7.543024 6.170855 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055517 8.680457 7.413503 6.432202 42 H 11.915361 12.911647 12.743472 11.543385 10.425195 43 H 11.040861 12.198901 12.304745 11.266699 10.006843 44 H 7.076357 8.228539 8.539506 7.771674 6.543249 45 H 5.409792 6.502842 6.797631 6.086062 4.904897 46 H 6.455231 7.445008 7.325376 6.172401 4.940691 47 H 6.782792 7.941779 8.097634 7.136117 5.821990 48 H 7.837332 8.942448 8.944970 7.838080 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625070 5.611906 6.428162 7.187770 7.199000 33 H 3.166871 3.691564 4.096235 4.084690 3.606288 34 H 3.200383 3.617374 4.999689 5.880587 5.636047 35 H 2.762824 4.037548 4.989295 5.046453 4.094401 36 H 7.308998 8.318704 9.600882 10.029841 9.215972 37 H 8.331254 9.142029 10.507919 11.150862 10.504449 38 H 10.045616 10.629543 12.012688 12.838459 12.368649 39 H 8.148543 8.190937 9.476237 10.606167 10.581250 40 H 5.904594 6.138640 7.477515 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988570 4.921033 4.976221 4.040809 45 H 3.461033 4.488506 5.708020 6.129329 5.423658 46 H 3.319623 3.649006 4.727622 5.433278 5.217078 47 H 4.007773 4.724212 5.633691 5.956779 5.404699 48 H 2.671908 3.194786 3.927236 4.236244 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465173 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026256 4.983535 0.000000 35 H 2.828097 7.126636 4.779195 3.483165 0.000000 36 H 7.861205 8.797981 8.573851 5.229435 5.211596 37 H 9.129047 8.395983 9.261329 5.631989 6.806410 38 H 11.022543 9.126249 10.880904 7.017254 8.931430 39 H 9.437231 7.384881 9.494962 5.012486 8.081794 40 H 7.130515 6.481890 7.592197 2.756287 5.633059 41 H 3.363428 5.278317 4.255388 3.182955 4.521415 42 H 3.383810 7.965889 4.849028 6.933384 6.052604 43 H 2.132516 7.984676 4.102608 6.554029 4.562912 44 H 2.800503 5.158916 2.676942 3.644980 2.560714 45 H 4.099158 4.603025 3.783542 2.559559 3.028949 46 H 4.242050 7.415977 6.260347 2.653093 3.060131 47 H 4.428565 8.596700 6.840275 3.880978 2.513988 48 H 3.069154 7.887771 5.750820 3.754157 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814549 10.098914 7.350801 5.456065 42 H 11.091103 12.233113 13.909604 11.582259 9.502341 43 H 9.723653 11.145098 13.113316 11.540807 9.239051 44 H 6.056007 7.086908 9.032292 8.286609 6.107797 45 H 4.864968 5.513091 7.318604 6.655925 4.598916 46 H 5.798734 6.885357 8.468939 6.399703 4.061980 47 H 5.351612 6.963106 8.869843 7.555834 5.164778 48 H 6.691858 8.110829 9.929634 8.105728 5.719966 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975346 4.514470 0.000000 45 H 4.571331 7.187099 6.069806 1.770076 0.000000 46 H 3.490859 6.386945 6.050404 4.763260 4.411896 47 H 4.893541 6.869833 5.982836 4.908572 4.829297 48 H 3.558077 5.131260 4.544434 4.417568 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456287748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000037 0.000000743 0.000000295 2 9 0.000000360 0.000001159 0.000000682 3 9 -0.000000405 0.000000377 -0.000000091 4 8 -0.000000110 -0.000000010 -0.000000162 5 7 0.000000585 -0.000000305 0.000000360 6 7 0.000000847 -0.000000592 0.000000353 7 7 0.000001131 -0.000000715 0.000000538 8 7 -0.000000177 0.000000109 -0.000000133 9 7 -0.000000428 -0.000002150 -0.000001127 10 6 0.000000947 -0.000000651 0.000000052 11 6 0.000001109 0.000000064 0.000000533 12 6 0.000000445 0.000000176 0.000000408 13 6 0.000000012 0.000000297 0.000000195 14 6 -0.000000199 0.000000700 0.000000188 15 6 -0.000000648 0.000000894 -0.000000003 16 6 -0.000000200 0.000000451 0.000000075 17 6 -0.000000136 0.000000269 0.000000057 18 6 -0.000000180 -0.000000075 -0.000000109 19 6 -0.000000546 -0.000001743 -0.000001105 20 6 -0.000000226 -0.000000513 -0.000000338 21 6 -0.000000087 -0.000000699 -0.000000280 22 6 -0.000000099 -0.000001157 -0.000000569 23 6 -0.000000297 -0.000001383 -0.000000737 24 6 -0.000000483 -0.000001164 -0.000000696 25 6 -0.000000387 -0.000000781 -0.000000587 26 6 0.000000016 0.000000570 0.000000244 27 6 -0.000000161 0.000000354 0.000000017 28 6 -0.000000241 0.000000583 0.000000089 29 6 -0.000000045 0.000000952 0.000000364 30 6 0.000000150 0.000001153 0.000000562 31 6 0.000000124 0.000000967 0.000000448 32 1 0.000000991 -0.000001202 0.000000139 33 1 0.000000922 0.000000195 0.000000626 34 1 -0.000000206 -0.000000186 -0.000000143 35 1 -0.000000033 0.000000952 0.000000356 36 1 -0.000000037 0.000000270 0.000000086 37 1 0.000000071 -0.000000527 -0.000000149 38 1 -0.000000047 -0.000001258 -0.000000533 39 1 -0.000000655 -0.000001350 -0.000000969 40 1 -0.000000534 -0.000000610 -0.000000599 41 1 -0.000000320 0.000000056 -0.000000160 42 1 -0.000000086 0.000001107 0.000000404 43 1 0.000000272 0.000001459 0.000000761 44 1 0.000000656 0.000000483 0.000000595 45 1 0.000000549 0.000000056 0.000000364 46 1 -0.000000785 0.000000551 -0.000000250 47 1 -0.000000789 0.000001079 -0.000000054 48 1 -0.000000676 0.000001045 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 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 0.000000332 RMS 0.000000063 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -5.68D-11 DEPred=-1.48D-11 R= 3.84D+00 Trust test= 3.84D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00290 0.00336 0.00389 0.00454 0.00620 Eigenvalues --- 0.00872 0.01029 0.01270 0.01566 0.01660 Eigenvalues --- 0.01850 0.01968 0.02097 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02303 0.02330 0.02350 0.02481 Eigenvalues --- 0.02523 0.02887 0.03156 0.03357 0.04405 Eigenvalues --- 0.04772 0.04834 0.05215 0.05439 0.05544 Eigenvalues --- 0.05612 0.05993 0.06663 0.07097 0.07415 Eigenvalues --- 0.07737 0.08413 0.08558 0.09594 0.12766 Eigenvalues --- 0.15356 0.15520 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16024 0.16116 0.16238 0.17324 0.17912 Eigenvalues --- 0.18886 0.19414 0.21452 0.22024 0.22088 Eigenvalues --- 0.22711 0.23042 0.23218 0.23404 0.23734 Eigenvalues --- 0.24121 0.24539 0.24792 0.24998 0.25035 Eigenvalues --- 0.25097 0.25329 0.25799 0.26637 0.27012 Eigenvalues --- 0.28325 0.29338 0.29482 0.30398 0.31078 Eigenvalues --- 0.33041 0.33497 0.33674 0.34526 0.34659 Eigenvalues --- 0.34700 0.34923 0.34984 0.35187 0.35488 Eigenvalues --- 0.35537 0.35572 0.35602 0.35624 0.35724 Eigenvalues --- 0.35933 0.36016 0.36123 0.36220 0.37403 Eigenvalues --- 0.39069 0.40574 0.41117 0.42759 0.42958 Eigenvalues --- 0.43422 0.45231 0.45949 0.46112 0.46712 Eigenvalues --- 0.47253 0.47329 0.47470 0.47888 0.48099 Eigenvalues --- 0.48614 0.48819 0.50135 0.51453 0.52580 Eigenvalues --- 0.52952 0.53412 0.54432 0.55909 0.59967 Eigenvalues --- 0.65003 0.66688 1.31036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-8.25973720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90190320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.175022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978220 7.926394 6.673967 2 9 0 -1.988318 10.819640 2.821645 3 9 0 2.368667 9.374711 -0.053936 4 8 0 1.084347 8.418100 4.470986 5 7 0 1.125719 11.198061 5.088924 6 7 0 2.144362 10.918909 5.933755 7 7 0 2.700556 12.625053 4.565932 8 7 0 -0.492542 7.381490 6.490040 9 7 0 3.769671 4.254674 11.989609 10 6 0 3.060468 11.797894 5.581540 11 6 0 1.478460 12.214561 4.284372 12 6 0 -0.101713 10.427979 5.116299 13 6 0 -0.055013 9.191333 4.180184 14 6 0 -1.351373 8.339605 4.374188 15 6 0 -1.369599 7.118411 3.444107 16 6 0 -1.478647 7.879723 5.803595 17 6 0 -2.193976 7.228397 8.034287 18 6 0 -0.874675 7.012487 7.765511 19 6 0 2.985536 4.722347 11.278240 20 6 0 0.120902 6.429464 8.682173 21 6 0 -0.114501 6.371032 10.060122 22 6 0 0.818254 5.809744 10.914032 23 6 0 2.013898 5.301565 10.396986 24 6 0 2.264345 5.361477 9.023466 25 6 0 1.322320 5.921941 8.177772 26 6 0 0.070363 9.649151 2.730454 27 6 0 1.179521 9.294242 1.966884 28 6 0 1.284278 9.733446 0.659009 29 6 0 0.321838 10.524103 0.058199 30 6 0 -0.789953 10.885389 0.808477 31 6 0 -0.892053 10.445714 2.114868 32 1 0 4.019581 11.849388 6.077693 33 1 0 0.822187 12.620261 3.528120 34 1 0 0.911347 7.972157 5.323307 35 1 0 -2.207668 8.975404 4.141071 36 1 0 -2.744257 7.002525 8.934875 37 1 0 -1.027570 6.781753 10.475307 38 1 0 0.628928 5.770569 11.980282 39 1 0 3.191541 4.967224 8.624188 40 1 0 1.510981 5.962974 7.112300 41 1 0 1.954236 8.676488 2.399696 42 1 0 0.442362 10.846425 -0.968788 43 1 0 -1.578159 11.502511 0.394386 44 1 0 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6.333320 9.531197 4.985971 5.954307 18 C 2.539999 6.338487 8.788806 4.082574 5.355813 19 C 8.187285 11.551199 12.265530 7.975702 9.148849 20 C 3.984752 7.620251 9.489284 4.755733 6.054801 21 C 4.699584 8.700393 10.838928 6.071752 7.039259 22 C 6.072197 9.922833 11.636541 6.956089 7.941057 23 C 6.758095 10.190813 11.222217 6.759759 7.983299 24 C 6.291537 9.291893 9.925530 5.608959 7.130415 25 C 4.977339 7.977209 8.987629 4.475232 6.116950 26 C 5.273807 2.369921 3.620821 2.360741 3.012521 27 C 6.427631 3.618378 2.346115 2.654657 3.657124 28 C 7.590391 4.070221 1.346432 4.037483 4.668446 29 C 7.836252 3.613972 2.350146 4.948672 5.138934 30 C 6.924459 2.343768 3.605938 4.797342 4.699978 31 C 5.611100 1.356890 4.059933 3.683567 3.671844 32 H 8.044541 6.910650 6.815161 4.792791 3.126712 33 H 6.809686 3.411785 5.075068 4.314612 2.133282 34 H 4.117658 4.772266 5.745056 0.977366 3.241504 35 H 2.847759 2.278202 6.220962 3.355115 4.117050 36 H 2.453565 7.246612 10.609805 6.048832 6.882628 37 H 4.423283 8.706670 11.363222 6.571887 7.290648 38 H 6.768758 10.780710 12.682228 7.975359 8.786084 39 H 7.115195 9.734023 9.767953 5.796370 7.455806 40 H 4.919358 7.364918 7.983139 3.631281 5.625711 41 H 6.569715 4.507202 2.584488 2.261352 3.778455 42 H 8.867844 4.502923 2.591051 5.991665 6.106267 43 H 7.360837 2.554630 4.506214 5.763783 5.426079 44 H 4.183556 2.295839 6.145151 3.359359 2.073678 45 H 3.538856 3.824915 6.766916 2.721656 2.044320 46 H 4.193381 4.642262 5.468426 2.623610 5.181677 47 H 3.433297 4.387887 6.569899 3.940018 5.961189 48 H 4.592830 3.471632 4.882128 3.367364 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447027 6.433741 0.000000 9 N 9.150247 11.239093 7.628151 0.000000 10 C 1.317543 1.358377 5.740547 9.923028 0.000000 11 C 2.200591 1.319583 5.666427 11.312829 2.087823 12 C 2.440102 3.603158 3.364670 10.016970 3.477428 13 C 3.301027 4.419547 2.966884 9.999296 4.296997 14 C 4.615758 5.900844 2.476369 10.045217 5.734266 15 C 5.743697 6.938859 3.180589 10.374906 6.789085 16 C 4.730727 6.443267 1.300710 8.885527 6.000411 17 C 6.070691 8.069065 2.302828 7.749367 7.382781 18 C 5.265933 7.383798 1.381671 6.857002 6.569262 19 C 8.226085 10.372514 6.488060 1.157424 9.084128 20 C 5.639442 7.872952 2.467410 5.383526 6.861123 21 C 6.543130 8.787687 3.729534 4.825834 7.719388 22 C 7.257086 9.502098 4.874451 3.505135 8.325920 23 C 7.175793 9.386488 5.086507 2.591363 8.153902 24 C 6.359699 8.533430 4.254307 3.505570 7.342216 25 C 5.539048 7.737999 2.876185 4.826946 6.654953 26 C 4.021803 4.375259 4.426470 11.336543 4.656879 27 C 4.393919 4.490312 5.187808 11.513519 4.782465 28 C 5.474304 5.062735 6.533736 12.828741 5.625665 29 C 6.164383 5.512889 7.204707 13.912290 6.295231 30 C 5.905912 5.415584 6.681761 13.775858 6.200043 31 C 4.901798 4.864574 5.356417 12.552734 5.428502 32 H 2.098323 2.151024 6.363285 9.627714 1.081073 33 H 3.229524 2.146008 6.160049 12.258364 3.146860 34 H 3.252125 5.042254 1.918608 8.150416 4.395642 35 H 5.092258 6.131159 3.316607 10.936792 6.147736 36 H 6.945745 8.963619 3.345303 7.701515 8.242284 37 H 6.913964 9.108446 4.065500 5.629632 8.113117 38 H 8.084703 10.307675 5.830567 3.487447 9.120577 39 H 6.614951 8.680602 4.894459 3.488268 7.478833 40 H 5.133365 7.230655 2.532488 5.639868 6.228197 41 H 4.189770 4.565166 4.939095 10.715161 4.592500 42 H 7.109652 6.236673 8.277315 14.914497 7.118045 43 H 6.699430 6.080239 7.437633 14.682630 6.964961 44 H 3.266324 3.954848 4.073379 10.943924 4.121133 45 H 2.528037 4.182865 2.756385 9.188488 3.751832 46 H 5.641806 6.970847 3.005512 9.657382 6.672807 47 H 6.642233 7.926482 3.474466 10.554686 7.748797 48 H 6.090229 6.952522 4.187066 11.338888 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799094 2.544344 1.563210 0.000000 15 C 5.898155 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976899 2.526364 1.506948 2.481667 17 C 7.239508 4.809318 4.825183 3.916770 4.664917 18 C 6.687088 4.391057 4.274785 3.672813 4.350943 19 C 10.359476 8.947338 8.921837 8.919600 9.278036 20 C 7.392629 5.362195 5.284578 4.937101 5.489405 21 C 8.369208 6.395339 6.521603 6.142880 6.775360 22 C 9.241750 7.469146 7.585674 7.340098 7.892977 23 C 9.243390 7.657779 7.619666 7.538490 7.943016 24 C 8.369073 6.821556 6.595802 6.599882 6.886335 25 C 7.401351 5.630707 5.344780 5.240322 5.575441 26 C 3.313416 2.515639 1.525462 2.537342 2.997905 27 C 3.740104 3.584094 2.536407 3.621031 3.662573 28 C 4.397373 4.719193 3.806082 4.763612 4.651692 29 C 4.696377 5.076712 4.348454 5.118538 5.091568 30 C 4.358238 4.386369 3.844265 4.417070 4.633861 31 C 3.668092 3.103794 2.557271 3.122691 3.614674 32 H 3.131557 4.464275 5.221889 6.638348 7.639449 33 H 1.080373 2.860420 3.598919 4.874855 5.922950 34 H 4.404428 2.664620 1.930536 2.481078 3.076197 35 H 4.909197 2.737899 2.163811 1.091708 2.153264 36 H 8.162342 5.770467 5.884726 4.952552 5.661417 37 H 8.609487 6.547605 6.810324 6.305188 7.047560 38 H 10.073418 8.327038 8.544643 8.268869 8.870009 39 H 8.619312 7.278094 6.937750 7.076264 7.229442 40 H 6.861529 5.149861 4.633783 4.619383 4.805040 41 H 4.036871 3.830741 2.733548 3.865121 3.816579 42 H 5.526390 6.123676 5.431264 6.168390 6.054332 43 H 4.998193 5.062705 4.689754 5.088638 5.344589 44 H 2.719637 1.089644 2.184943 2.812693 4.224809 45 H 3.297447 1.089273 2.176719 2.737931 4.183664 46 H 6.080905 4.222875 2.784296 2.169418 1.091289 47 H 6.848286 4.710609 3.511980 2.171149 1.091836 48 H 5.884169 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753899 2.487174 3.717286 1.398358 26 C 3.869690 6.254432 5.761675 10.287676 6.766971 27 C 4.877198 7.243036 6.561265 10.529257 7.377176 28 C 6.126728 8.530430 7.909935 11.864799 8.754478 29 C 6.576021 8.989381 8.553698 12.909104 9.548788 30 C 5.870224 8.219319 7.962843 12.722160 9.092855 31 C 4.531567 6.861898 6.611892 11.478676 7.764395 32 H 6.787038 7.986871 7.085061 8.883111 7.166491 33 H 5.739714 7.646893 7.230626 11.274817 8.085915 34 H 2.439527 4.188750 3.174146 7.093995 3.779773 35 H 2.120371 4.267241 4.332030 9.797808 5.703127 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820156 2.742002 2.723896 4.581579 2.158339 38 H 6.858707 5.066057 4.644079 2.673056 3.401434 39 H 6.184582 5.870663 4.631904 2.673274 3.401518 40 H 3.784774 4.022196 2.686916 4.590046 2.148123 41 H 4.899596 7.145155 6.289961 9.773810 6.919519 42 H 7.639160 10.054639 9.629208 13.927016 10.618565 43 H 6.511070 8.775840 8.659601 13.610886 9.864585 44 H 3.387182 5.160376 5.010099 9.858249 6.122567 45 H 2.569935 3.956534 3.547404 8.105353 4.479163 46 H 2.769311 4.791197 4.198051 8.597461 5.102131 47 H 2.685089 4.464654 4.392282 9.448399 5.588368 48 H 3.436943 5.698694 5.407170 10.257793 6.537298 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031455 9.070355 9.025217 7.924627 6.718092 27 C 8.701732 9.608522 9.365056 8.151002 7.068799 28 C 10.081832 10.989909 10.723903 9.488877 8.429757 29 C 10.838674 11.845704 11.705917 10.526255 9.386603 30 C 10.316424 11.422379 11.444657 10.359942 9.132580 31 C 8.962961 10.091712 10.173509 9.140079 7.882053 32 H 7.934908 8.373528 8.096484 7.338353 6.842527 33 H 9.088306 10.046634 10.107661 9.217841 8.169264 34 H 5.104252 5.995074 5.838656 4.726250 3.538397 35 H 6.797004 8.065396 8.393759 7.543020 6.170851 36 H 2.929263 4.246324 5.260330 5.271336 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388148 2.140540 1.082823 41 H 8.262985 9.055528 8.680456 7.413488 6.432185 42 H 11.915372 12.911656 12.743470 11.543372 10.425182 43 H 11.040871 12.198908 12.304740 11.266684 10.006830 44 H 7.076373 8.228545 8.539489 7.771637 6.543215 45 H 5.409810 6.502849 6.797611 6.086019 4.904855 46 H 6.455237 7.445019 7.325399 6.172433 4.940720 47 H 6.782789 7.941784 8.097656 7.136152 5.822024 48 H 7.837336 8.942456 8.944987 7.838103 6.554940 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625067 5.611904 6.428159 7.187767 7.198997 33 H 3.166860 3.691550 4.096220 4.084675 3.606276 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762825 4.037548 4.989296 5.046455 4.094404 36 H 7.309005 8.318707 9.600884 10.029846 9.215980 37 H 8.331277 9.142051 10.507941 11.150884 10.504470 38 H 10.045631 10.629560 12.012705 12.838475 12.368663 39 H 8.148515 8.190910 9.476212 10.606143 10.581225 40 H 5.904562 6.138609 7.477487 8.484002 8.322419 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988571 4.921033 4.976220 4.040807 45 H 3.461033 4.488506 5.708020 6.129329 5.423657 46 H 3.319619 3.648999 4.727615 5.433273 5.217075 47 H 4.007771 4.724207 5.633687 5.956777 5.404699 48 H 2.671906 3.194782 3.927232 4.236241 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465171 0.000000 33 H 3.108786 4.161478 0.000000 34 H 4.434502 5.026245 4.983524 0.000000 35 H 2.828100 7.126635 4.779195 3.483166 0.000000 36 H 7.861215 8.798015 8.573883 5.229441 5.211596 37 H 9.129069 8.396051 9.261381 5.632013 6.806415 38 H 11.022556 9.126287 10.880931 7.017269 8.931432 39 H 9.437205 7.384746 9.494879 5.012457 8.081789 40 H 7.130488 6.481772 7.592118 2.756243 5.633053 41 H 3.363428 5.278315 4.255375 3.182954 4.521414 42 H 3.383810 7.965885 4.849014 6.933385 6.052606 43 H 2.132516 7.984673 4.102598 6.554029 4.562916 44 H 2.800502 5.158917 2.676946 3.644977 2.560715 45 H 4.099158 4.603025 3.783544 2.559555 3.028948 46 H 4.242048 7.415971 6.260336 2.653101 3.060131 47 H 4.428566 8.596697 6.840268 3.880984 2.513988 48 H 3.069153 7.887767 5.750809 3.754164 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317042 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282727 4.951772 4.298338 0.000000 40 H 4.744417 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814572 10.098932 7.350773 5.456031 42 H 11.091107 12.233134 13.909620 11.582236 9.502317 43 H 9.723663 11.145119 13.113328 11.540783 9.239028 44 H 6.056036 7.086946 9.032310 8.286555 6.107743 45 H 4.864999 5.513136 7.318624 6.655864 4.598850 46 H 5.798720 6.885354 8.468946 6.399744 4.062022 47 H 5.351590 6.963089 8.869840 7.555881 5.164828 48 H 6.691845 8.110827 9.929639 8.105757 5.719994 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975346 4.514469 0.000000 45 H 4.571332 7.187099 6.069805 1.770076 0.000000 46 H 3.490850 6.386940 6.050403 4.763260 4.411898 47 H 4.893535 6.869831 5.982838 4.908573 4.829299 48 H 3.558073 5.131257 4.544433 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724524 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4460319552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000055 0.000000783 0.000000269 2 9 0.000000374 0.000001101 0.000000710 3 9 -0.000000439 0.000000401 -0.000000063 4 8 -0.000000179 -0.000000032 -0.000000039 5 7 0.000000805 -0.000000025 0.000000268 6 7 0.000000821 -0.000000745 0.000000092 7 7 0.000000881 -0.000000496 0.000000379 8 7 -0.000000160 -0.000000114 0.000000012 9 7 -0.000000457 -0.000002192 -0.000001156 10 6 0.000001013 -0.000000827 0.000000490 11 6 0.000000933 -0.000000084 0.000000479 12 6 0.000000412 0.000000154 0.000000409 13 6 0.000000182 0.000000360 0.000000178 14 6 -0.000000198 0.000000666 0.000000189 15 6 -0.000000633 0.000000861 -0.000000043 16 6 -0.000000413 0.000000519 0.000000036 17 6 -0.000000065 0.000000331 0.000000072 18 6 -0.000000124 -0.000000044 -0.000000195 19 6 -0.000000428 -0.000001766 -0.000000972 20 6 -0.000000206 -0.000000486 -0.000000338 21 6 -0.000000093 -0.000000675 -0.000000353 22 6 -0.000000123 -0.000001083 -0.000000515 23 6 -0.000000341 -0.000001385 -0.000000764 24 6 -0.000000515 -0.000001230 -0.000000793 25 6 -0.000000431 -0.000000753 -0.000000595 26 6 -0.000000094 0.000000569 0.000000209 27 6 -0.000000178 0.000000390 0.000000025 28 6 -0.000000127 0.000000565 0.000000063 29 6 -0.000000099 0.000000950 0.000000349 30 6 0.000000145 0.000001138 0.000000565 31 6 0.000000158 0.000000957 0.000000495 32 1 0.000001076 -0.000001163 0.000000169 33 1 0.000000998 0.000000158 0.000000714 34 1 -0.000000158 -0.000000126 -0.000000205 35 1 -0.000000035 0.000000984 0.000000362 36 1 -0.000000023 0.000000304 0.000000088 37 1 0.000000117 -0.000000473 -0.000000150 38 1 -0.000000009 -0.000001221 -0.000000517 39 1 -0.000000673 -0.000001423 -0.000000968 40 1 -0.000000574 -0.000000663 -0.000000571 41 1 -0.000000315 0.000000087 -0.000000160 42 1 -0.000000084 0.000001105 0.000000398 43 1 0.000000264 0.000001439 0.000000755 44 1 0.000000675 0.000000473 0.000000590 45 1 0.000000546 0.000000042 0.000000348 46 1 -0.000000807 0.000000554 -0.000000269 47 1 -0.000000801 0.000001072 -0.000000056 48 1 -0.000000678 0.000001040 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 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 0.000000346 RMS 0.000000068 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 90 157 DE= 3.96D-11 DEPred=-2.18D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00289 0.00330 0.00387 0.00452 0.00588 Eigenvalues --- 0.00871 0.01029 0.01266 0.01570 0.01660 Eigenvalues --- 0.01850 0.01968 0.02095 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02302 0.02331 0.02350 0.02480 Eigenvalues --- 0.02523 0.02892 0.03157 0.03362 0.04403 Eigenvalues --- 0.04770 0.04832 0.05215 0.05440 0.05544 Eigenvalues --- 0.05612 0.05991 0.06663 0.07094 0.07426 Eigenvalues --- 0.07744 0.08413 0.08560 0.09594 0.12767 Eigenvalues --- 0.15358 0.15520 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16117 0.16238 0.17320 0.17912 Eigenvalues --- 0.18886 0.19413 0.21440 0.22024 0.22091 Eigenvalues --- 0.22696 0.23040 0.23218 0.23402 0.23734 Eigenvalues --- 0.24122 0.24532 0.24786 0.24998 0.25035 Eigenvalues --- 0.25095 0.25327 0.25799 0.26651 0.26996 Eigenvalues --- 0.28328 0.29347 0.29482 0.30398 0.31109 Eigenvalues --- 0.33041 0.33503 0.33674 0.34527 0.34659 Eigenvalues --- 0.34701 0.34927 0.34984 0.35194 0.35488 Eigenvalues --- 0.35537 0.35572 0.35602 0.35626 0.35725 Eigenvalues --- 0.35935 0.36014 0.36124 0.36220 0.37403 Eigenvalues --- 0.39128 0.40579 0.41106 0.42761 0.42970 Eigenvalues --- 0.43423 0.45224 0.45988 0.46112 0.46707 Eigenvalues --- 0.47223 0.47339 0.47466 0.47888 0.48115 Eigenvalues --- 0.48614 0.48823 0.50204 0.51449 0.52606 Eigenvalues --- 0.52975 0.53437 0.54450 0.55912 0.59962 Eigenvalues --- 0.65080 0.66691 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.09219135D-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= 2.89472080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000049 0.000004 NO Predicted change in Energy=-3.836740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926455 6.673987 2 9 0 -1.988324 10.819613 2.821629 3 9 0 2.368693 9.374724 -0.053922 4 8 0 1.084359 8.418117 4.470998 5 7 0 1.125694 11.198088 5.088918 6 7 0 2.144344 10.918950 5.933745 7 7 0 2.700500 12.625117 4.565936 8 7 0 -0.492537 7.381477 6.490038 9 7 0 3.769645 4.254585 11.989586 10 6 0 3.060431 11.797958 5.581537 11 6 0 1.478413 12.214601 4.284373 12 6 0 -0.101726 10.427986 5.116295 13 6 0 -0.055007 9.191336 4.180185 14 6 0 -1.351360 8.339596 4.374187 15 6 0 -1.369564 7.118393 3.444118 16 6 0 -1.478637 7.879729 5.803598 17 6 0 -2.193957 7.228456 8.034308 18 6 0 -0.874665 7.012503 7.765519 19 6 0 2.985516 4.722277 11.278223 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114468 6.371079 10.060131 22 6 0 0.818279 5.809770 10.914035 23 6 0 2.013887 5.301519 10.396975 24 6 0 2.264305 5.361380 9.023448 25 6 0 1.322288 5.921867 8.177760 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179538 9.294250 1.966892 28 6 0 1.284296 9.733449 0.659015 29 6 0 0.321848 10.524089 0.058196 30 6 0 -0.789951 10.885365 0.808466 31 6 0 -0.892052 10.445696 2.114859 32 1 0 4.019544 11.849468 6.077689 33 1 0 0.822130 12.620293 3.528125 34 1 0 0.911356 7.972165 5.323313 35 1 0 -2.207660 8.975384 4.141058 36 1 0 -2.744232 7.002609 8.934906 37 1 0 -1.027508 6.781857 10.475325 38 1 0 0.628977 5.770635 11.980290 39 1 0 3.191472 4.967071 8.624160 40 1 0 1.510925 5.962862 7.112282 41 1 0 1.954259 8.676509 2.399711 42 1 0 0.442373 10.846407 -0.968793 43 1 0 -1.578164 11.502474 0.394367 44 1 0 -0.929905 11.080879 4.842117 45 1 0 -0.239447 10.104763 6.147350 46 1 0 -0.487764 6.499155 3.616986 47 1 0 -2.260838 6.514983 3.627512 48 1 0 -1.377746 7.428460 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482514 3.870524 5.596294 2.848117 0.000000 6 N 5.978580 5.174368 6.187659 3.085023 1.352516 7 N 7.666089 5.318602 5.658466 4.507746 2.188592 8 N 2.551342 5.245510 7.415058 2.763648 4.375880 9 N 9.341927 12.661170 13.161481 9.004162 10.140115 10 C 7.255827 5.836453 6.173246 4.069580 2.084640 11 C 6.630221 4.012964 5.261018 3.821439 1.343503 12 C 4.118028 2.996350 5.826103 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697664 3.803864 5.594809 2.960660 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278412 17 C 1.718345 6.333302 9.531197 4.985963 5.954275 18 C 2.539999 6.338483 8.788806 4.082572 5.355815 19 C 8.187284 11.551215 12.265531 7.975710 9.148910 20 C 3.984752 7.620254 9.489284 4.755734 6.054824 21 C 4.699586 8.700385 10.838913 6.071735 7.039245 22 C 6.072198 9.922831 11.636527 6.956077 7.941062 23 C 6.758094 10.190826 11.222217 6.759765 7.983351 24 C 6.291535 9.291917 9.925547 5.608985 7.130506 25 C 4.977336 7.977230 8.987646 4.475261 6.117033 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654659 3.657122 28 C 7.590387 4.070221 1.346432 4.037485 4.668443 29 C 7.836243 3.613972 2.350146 4.948673 5.138931 30 C 6.924443 2.343768 3.605938 4.797342 4.699975 31 C 5.611081 1.356890 4.059933 3.683567 3.671841 32 H 8.044501 6.910645 6.815154 4.792801 3.126713 33 H 6.809630 3.411779 5.075100 4.314633 2.133282 34 H 4.117649 4.772266 5.745056 0.977366 3.241521 35 H 2.847756 2.278196 6.220960 3.355115 4.117050 36 H 2.453565 7.246590 10.609805 6.048822 6.882587 37 H 4.423287 8.706647 11.363195 6.571855 7.290594 38 H 6.768761 10.780701 12.682206 7.975338 8.786068 39 H 7.115191 9.734059 9.767983 5.796413 7.455934 40 H 4.919352 7.364950 7.983174 3.631339 5.625833 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106265 43 H 7.360818 2.554630 4.506214 5.763784 5.426076 44 H 4.183497 2.295840 6.145154 3.359359 2.073677 45 H 3.538803 3.824918 6.766914 2.721653 2.044321 46 H 4.193411 4.642266 5.468438 2.623609 5.181679 47 H 3.433346 4.387887 6.569904 3.940017 5.961190 48 H 4.592858 3.471638 4.882130 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447057 6.433771 0.000000 9 N 9.150332 11.239193 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923132 0.000000 11 C 2.200591 1.319582 5.666453 11.312909 2.087823 12 C 2.440102 3.603158 3.364687 10.017012 3.477428 13 C 3.301025 4.419556 2.966891 9.999311 4.297001 14 C 4.615759 5.900850 2.476367 10.045213 5.734271 15 C 5.743695 6.938869 3.180570 10.374869 6.789090 16 C 4.730729 6.443268 1.300711 8.885526 6.000414 17 C 6.070665 8.069032 2.302828 7.749366 7.382752 18 C 5.265941 7.383805 1.381671 6.857002 6.569272 19 C 8.226164 10.372604 6.488059 1.157424 9.084223 20 C 5.639475 7.872984 2.467409 5.383526 6.861160 21 C 6.543120 8.787674 3.729531 4.825835 7.719378 22 C 7.257097 9.502109 4.874449 3.505135 8.325934 23 C 7.175861 9.386562 5.086506 2.591364 8.153982 24 C 6.359814 8.533554 4.254308 3.505570 7.342350 25 C 5.539153 7.738107 2.876187 4.826946 6.655070 26 C 4.021795 4.375267 4.426474 11.336555 4.656878 27 C 4.393907 4.490326 5.187811 11.513526 4.782465 28 C 5.474292 5.062747 6.533738 12.828747 5.625662 29 C 6.164372 5.512896 7.204709 13.912299 6.295227 30 C 5.905904 5.415586 6.681763 13.775871 6.200038 31 C 4.901791 4.864574 5.356420 12.552749 5.428498 32 H 2.098323 2.151024 6.363321 9.627836 1.081073 33 H 3.229524 2.146008 6.160071 12.258435 3.146860 34 H 3.252142 5.042283 1.918612 8.150424 4.395668 35 H 5.092260 6.131159 3.316609 10.936796 6.147738 36 H 6.945709 8.963571 3.345303 7.701513 8.242243 37 H 6.913909 9.108382 4.065495 5.629633 8.113056 38 H 8.084689 10.307656 5.830564 3.487448 9.120561 39 H 6.615110 8.680778 4.894462 3.488268 7.479020 40 H 5.133516 7.230810 2.532493 5.639868 6.228362 41 H 4.189758 4.565184 4.939098 10.715164 4.592502 42 H 7.109641 6.236679 8.277316 14.914504 7.118040 43 H 6.699423 6.080237 7.437635 14.682645 6.964955 44 H 3.266325 3.954844 4.073390 10.943965 4.121131 45 H 2.528040 4.182863 2.756406 9.188532 3.751832 46 H 5.641804 6.970864 3.005485 9.657332 6.672815 47 H 6.642234 7.926491 3.474444 10.554639 7.748803 48 H 6.090223 6.952532 4.187049 11.338850 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526362 1.506948 2.481668 17 C 7.239472 4.809286 4.825170 3.916770 4.664931 18 C 6.687090 4.391053 4.274783 3.672811 4.350936 19 C 10.359547 8.947376 8.921850 8.919596 9.278001 20 C 7.392653 5.362207 5.284582 4.937098 5.489387 21 C 8.369193 6.395324 6.521591 6.142875 6.775350 22 C 9.241756 7.469144 7.585667 7.340092 7.892960 23 C 9.243449 7.657811 7.619677 7.538486 7.942985 24 C 8.369175 6.821616 6.595829 6.599881 6.886293 25 C 7.401441 5.630763 5.344808 5.240321 5.575402 26 C 3.313427 2.515639 1.525462 2.537343 2.997908 27 C 3.740120 3.584094 2.536407 3.621033 3.662577 28 C 4.397388 4.719193 3.806082 4.763614 4.651697 29 C 4.696387 5.076713 4.348454 5.118537 5.091572 30 C 4.358243 4.386370 3.844265 4.417068 4.633864 31 C 3.668095 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221892 6.638353 7.639454 33 H 1.080373 2.860420 3.598930 4.874859 5.922963 34 H 4.404454 2.664629 1.930538 2.481074 3.076182 35 H 4.909196 2.737900 2.163812 1.091708 2.153264 36 H 8.162294 5.770428 5.884711 4.952553 5.661437 37 H 8.609427 6.547560 6.810296 6.305181 7.047562 38 H 10.073399 8.327021 8.544628 8.268863 8.869998 39 H 8.619455 7.278177 6.937792 7.076264 7.229390 40 H 6.861660 5.149946 4.633830 4.619384 4.804988 41 H 4.036889 3.830740 2.733548 3.865124 3.816584 42 H 5.526400 6.123676 5.431264 6.168389 6.054336 43 H 4.998193 5.062706 4.689753 5.088635 5.344592 44 H 2.719632 1.089644 2.184942 2.812689 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287687 6.766973 27 C 4.877199 7.243032 6.561264 10.529263 7.377177 28 C 6.126729 8.530427 7.909934 11.864804 8.754479 29 C 6.576019 8.989374 8.553695 12.909112 9.548789 30 C 5.870220 8.219308 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478689 7.764397 32 H 6.787043 7.986846 7.085075 8.883221 7.166533 33 H 5.739708 7.646854 7.230624 11.274880 8.085935 34 H 2.439525 4.188743 3.174144 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639158 10.054633 9.629206 13.927022 10.618565 43 H 6.511065 8.775827 8.659597 13.610899 9.864586 44 H 3.387169 5.160337 5.010091 9.858286 6.122576 45 H 2.569929 3.956497 3.547399 8.105393 4.479178 46 H 2.769311 4.791211 4.198040 8.597414 5.102104 47 H 2.685092 4.464680 4.392277 9.448355 5.588348 48 H 3.436944 5.698708 5.407163 10.257757 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070347 9.025225 7.924650 6.718115 27 C 8.701718 9.608511 9.365060 8.151023 7.068821 28 C 10.081818 10.989898 10.723907 9.488895 8.429776 29 C 10.838661 11.845695 11.705922 10.526274 9.386621 30 C 10.316412 11.422373 11.444666 10.359963 9.132599 31 C 8.962950 10.091706 10.173519 9.140102 7.882074 32 H 7.934901 8.373547 8.096576 7.338504 6.842656 33 H 9.088289 10.046636 10.107712 9.217931 8.169343 34 H 5.104237 5.995064 5.838662 4.726274 3.538425 35 H 6.797005 8.065398 8.393763 7.543025 6.170856 36 H 2.929270 4.246328 5.260329 5.271330 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055515 8.680458 7.413508 6.432207 42 H 11.915360 12.911647 12.743474 11.543389 10.425199 43 H 11.040861 12.198903 12.304749 11.266705 10.006847 44 H 7.076356 8.228543 8.539518 7.771691 6.543263 45 H 5.409794 6.502848 6.797646 6.086082 4.904915 46 H 6.455220 7.444993 7.325356 6.172378 4.940669 47 H 6.782787 7.941770 8.097617 7.136095 5.821970 48 H 7.837325 8.942438 8.944955 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611900 6.428152 7.187759 7.198990 33 H 3.166879 3.691578 4.096250 4.084699 3.606290 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989293 5.046450 4.094398 36 H 7.308994 8.318702 9.600880 10.029838 9.215966 37 H 8.331250 9.142024 10.507915 11.150859 10.504446 38 H 10.045615 10.629540 12.012685 12.838458 12.368649 39 H 8.148552 8.190945 9.476244 10.606174 10.581258 40 H 5.904603 6.138649 7.477523 8.484034 8.322450 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976224 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319626 3.649009 4.727626 5.433282 5.217082 47 H 4.007773 4.724211 5.633691 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236244 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026271 4.983549 0.000000 35 H 2.828095 7.126638 4.779192 3.483164 0.000000 36 H 7.861199 8.797977 8.573832 5.229433 5.211596 37 H 9.129045 8.395989 9.261322 5.631985 6.806414 38 H 11.022543 9.126273 10.880911 7.017252 8.931433 39 H 9.437240 7.384959 9.495007 5.012496 8.081795 40 H 7.130522 6.481951 7.592234 2.756301 5.633058 41 H 3.363428 5.278313 4.255404 3.182954 4.521414 42 H 3.383810 7.965876 4.849037 6.933384 6.052601 43 H 2.132515 7.984665 4.102605 6.554029 4.562909 44 H 2.800505 5.158916 2.676938 3.644982 2.560713 45 H 4.099160 4.603026 3.783540 2.559562 3.028955 46 H 4.242054 7.415978 6.260356 2.653082 3.060131 47 H 4.428566 8.596703 6.840277 3.880971 2.513987 48 H 3.069157 7.887768 5.750825 3.754148 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814544 10.098910 7.350809 5.456075 42 H 11.091100 12.233109 13.909603 11.582266 9.502347 43 H 9.723647 11.145096 13.113316 11.540815 9.239056 44 H 6.055988 7.086900 9.032293 8.286631 6.107815 45 H 4.864954 5.513086 7.318608 6.655950 4.598939 46 H 5.798740 6.885351 8.468926 6.399676 4.061953 47 H 5.351624 6.963108 8.869836 7.555806 5.164752 48 H 6.691864 8.110827 9.929626 8.105706 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490860 6.386950 6.050409 4.763259 4.411894 47 H 4.893540 6.869833 5.982837 4.908570 4.829299 48 H 3.558073 5.131261 4.544438 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452502999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000017 0.000021 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000043 0.000000735 0.000000305 2 9 0.000000349 0.000001162 0.000000655 3 9 -0.000000383 0.000000381 -0.000000103 4 8 -0.000000120 -0.000000034 -0.000000140 5 7 0.000000683 -0.000000269 0.000000420 6 7 0.000000719 -0.000000533 0.000000264 7 7 0.000001240 -0.000000546 0.000000521 8 7 -0.000000235 0.000000148 -0.000000214 9 7 -0.000000474 -0.000002140 -0.000001165 10 6 0.000000927 -0.000000788 0.000000089 11 6 0.000000919 -0.000000138 0.000000594 12 6 0.000000590 0.000000190 0.000000375 13 6 -0.000000066 0.000000326 0.000000133 14 6 -0.000000170 0.000000712 0.000000176 15 6 -0.000000673 0.000000860 -0.000000022 16 6 -0.000000015 0.000000401 0.000000114 17 6 -0.000000117 0.000000265 0.000000072 18 6 -0.000000188 -0.000000073 -0.000000070 19 6 -0.000000450 -0.000001789 -0.000001023 20 6 -0.000000233 -0.000000522 -0.000000330 21 6 -0.000000082 -0.000000675 -0.000000310 22 6 -0.000000128 -0.000001128 -0.000000573 23 6 -0.000000311 -0.000001378 -0.000000760 24 6 -0.000000496 -0.000001184 -0.000000727 25 6 -0.000000435 -0.000000774 -0.000000585 26 6 0.000000063 0.000000551 0.000000232 27 6 -0.000000190 0.000000363 0.000000044 28 6 -0.000000271 0.000000575 0.000000133 29 6 -0.000000030 0.000000961 0.000000349 30 6 0.000000132 0.000001143 0.000000552 31 6 0.000000146 0.000000954 0.000000489 32 1 0.000001011 -0.000001189 0.000000133 33 1 0.000000924 0.000000240 0.000000628 34 1 -0.000000191 -0.000000152 -0.000000150 35 1 -0.000000014 0.000000969 0.000000386 36 1 -0.000000026 0.000000278 0.000000103 37 1 0.000000072 -0.000000502 -0.000000149 38 1 -0.000000043 -0.000001254 -0.000000518 39 1 -0.000000653 -0.000001362 -0.000000969 40 1 -0.000000533 -0.000000607 -0.000000610 41 1 -0.000000317 0.000000064 -0.000000166 42 1 -0.000000089 0.000001105 0.000000399 43 1 0.000000265 0.000001458 0.000000753 44 1 0.000000659 0.000000489 0.000000604 45 1 0.000000547 0.000000034 0.000000360 46 1 -0.000000796 0.000000562 -0.000000257 47 1 -0.000000795 0.000001077 -0.000000047 48 1 -0.000000679 0.000001033 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002140 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 0.000000140 RMS 0.000000035 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -2.50D-11 DEPred=-3.84D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00289 0.00330 0.00387 0.00452 0.00588 Eigenvalues --- 0.00871 0.01029 0.01266 0.01570 0.01660 Eigenvalues --- 0.01850 0.01968 0.02095 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02302 0.02331 0.02350 0.02480 Eigenvalues --- 0.02523 0.02892 0.03157 0.03362 0.04403 Eigenvalues --- 0.04770 0.04832 0.05215 0.05440 0.05544 Eigenvalues --- 0.05612 0.05991 0.06663 0.07094 0.07426 Eigenvalues --- 0.07744 0.08413 0.08560 0.09594 0.12767 Eigenvalues --- 0.15358 0.15520 0.15859 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16117 0.16238 0.17320 0.17912 Eigenvalues --- 0.18886 0.19413 0.21440 0.22024 0.22091 Eigenvalues --- 0.22696 0.23040 0.23218 0.23402 0.23734 Eigenvalues --- 0.24122 0.24532 0.24786 0.24998 0.25035 Eigenvalues --- 0.25095 0.25327 0.25799 0.26651 0.26996 Eigenvalues --- 0.28328 0.29347 0.29482 0.30398 0.31109 Eigenvalues --- 0.33041 0.33503 0.33674 0.34527 0.34659 Eigenvalues --- 0.34701 0.34927 0.34984 0.35194 0.35488 Eigenvalues --- 0.35537 0.35572 0.35602 0.35626 0.35725 Eigenvalues --- 0.35935 0.36014 0.36124 0.36220 0.37403 Eigenvalues --- 0.39128 0.40579 0.41106 0.42761 0.42970 Eigenvalues --- 0.43423 0.45224 0.45988 0.46112 0.46707 Eigenvalues --- 0.47223 0.47339 0.47466 0.47888 0.48115 Eigenvalues --- 0.48614 0.48823 0.50204 0.51449 0.52606 Eigenvalues --- 0.52975 0.53437 0.54450 0.55912 0.59962 Eigenvalues --- 0.65080 0.66691 1.31029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.65291113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89472087D-03 Quartic linear search produced a step of -0.26550. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 -0.00000 0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 -0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 -0.00000 0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 0.00000 -0.00000 2.04183 A69 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 -0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 -0.00000 0.00000 -0.00000 1.27260 D6 -0.83468 -0.00000 -0.00000 0.00000 -0.00000 -0.83468 D7 -2.93359 0.00000 -0.00000 0.00000 -0.00000 -2.93359 D8 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 -0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 0.00000 0.00000 -0.00000 0.00000 0.03444 D14 -1.55818 0.00000 -0.00000 0.00000 0.00000 -1.55818 D15 2.58268 0.00000 -0.00000 0.00000 0.00000 2.58268 D16 0.54314 0.00000 -0.00000 0.00000 0.00000 0.54314 D17 1.55403 0.00000 -0.00000 0.00000 -0.00000 1.55403 D18 -0.58830 0.00000 -0.00000 0.00000 -0.00000 -0.58830 D19 -2.62783 -0.00000 -0.00000 0.00000 -0.00000 -2.62783 D20 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00070 -0.00000 -0.00000 -0.00000 -0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 0.00000 0.00000 -0.00000 0.00000 3.13325 D26 -0.00748 0.00000 -0.00000 0.00000 0.00000 -0.00748 D27 -3.12023 0.00000 0.00000 0.00000 0.00000 -3.12023 D28 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D30 0.92809 0.00000 -0.00000 0.00000 0.00000 0.92809 D31 3.04306 -0.00000 -0.00000 0.00000 0.00000 3.04306 D32 -1.12152 0.00000 -0.00000 0.00000 0.00000 -1.12152 D33 3.05367 -0.00000 -0.00000 0.00000 0.00000 3.05367 D34 -1.11455 -0.00000 -0.00000 0.00000 0.00000 -1.11455 D35 1.00406 0.00000 -0.00000 0.00000 0.00000 1.00406 D36 -1.13926 0.00000 -0.00000 0.00000 0.00000 -1.13926 D37 0.97571 -0.00000 -0.00000 0.00000 0.00000 0.97571 D38 3.09432 0.00000 -0.00000 0.00000 0.00000 3.09432 D39 -1.05559 0.00000 -0.00000 0.00000 -0.00000 -1.05559 D40 1.07429 -0.00000 -0.00000 0.00000 -0.00000 1.07429 D41 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D42 3.11829 0.00000 -0.00000 0.00000 -0.00000 3.11829 D43 -1.03501 -0.00000 -0.00000 0.00000 -0.00000 -1.03501 D44 1.03044 0.00000 -0.00000 0.00000 -0.00000 1.03044 D45 1.00805 -0.00000 -0.00000 0.00000 -0.00000 1.00805 D46 3.13793 -0.00000 -0.00000 0.00000 -0.00000 3.13793 D47 -1.07980 -0.00000 -0.00000 0.00000 -0.00000 -1.07980 D48 -0.00985 0.00000 0.00000 -0.00000 0.00000 -0.00985 D49 -3.13609 0.00000 0.00000 -0.00000 0.00000 -3.13609 D50 2.06780 -0.00000 0.00000 -0.00000 0.00000 2.06780 D51 -1.05844 -0.00000 0.00000 -0.00000 0.00000 -1.05844 D52 -2.10655 0.00000 0.00000 0.00000 0.00000 -2.10655 D53 1.05039 0.00000 0.00000 -0.00000 0.00000 1.05039 D54 1.00383 0.00000 -0.00000 0.00000 -0.00000 1.00383 D55 3.09783 0.00000 -0.00000 0.00000 -0.00000 3.09783 D56 -1.09492 0.00000 -0.00000 0.00000 -0.00000 -1.09492 D57 -1.14017 -0.00000 -0.00000 0.00000 -0.00000 -1.14017 D58 0.95383 -0.00000 -0.00000 0.00000 -0.00000 0.95383 D59 3.04427 -0.00000 -0.00000 0.00000 -0.00000 3.04427 D60 3.08046 0.00000 -0.00000 0.00000 -0.00000 3.08046 D61 -1.10873 0.00000 -0.00000 0.00000 -0.00000 -1.10873 D62 0.98171 0.00000 -0.00000 0.00000 -0.00000 0.98171 D63 2.38695 0.00000 0.00001 -0.00000 0.00001 2.38696 D64 -0.78605 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-0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000013 0.000004 NO Predicted change in Energy=-7.166142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926442 6.673983 2 9 0 -1.988322 10.819620 2.821634 3 9 0 2.368687 9.374719 -0.053925 4 8 0 1.084357 8.418112 4.470995 5 7 0 1.125701 11.198083 5.088917 6 7 0 2.144353 10.918941 5.933739 7 7 0 2.700510 12.625107 4.565929 8 7 0 -0.492538 7.381481 6.490040 9 7 0 3.769648 4.254602 11.989592 10 6 0 3.060442 11.797946 5.581528 11 6 0 1.478420 12.214596 4.284372 12 6 0 -0.101721 10.427984 5.116296 13 6 0 -0.055008 9.191335 4.180186 14 6 0 -1.351362 8.339598 4.374189 15 6 0 -1.369572 7.118397 3.444117 16 6 0 -1.478639 7.879729 5.803598 17 6 0 -2.193962 7.228443 8.034304 18 6 0 -0.874668 7.012500 7.765518 19 6 0 2.985519 4.722290 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114479 6.371062 10.060129 22 6 0 0.818269 5.809757 10.914035 23 6 0 2.013888 5.301527 10.396979 24 6 0 2.264316 5.361406 9.023454 25 6 0 1.322297 5.921889 8.177765 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179534 9.294247 1.966891 28 6 0 1.284292 9.733447 0.659014 29 6 0 0.321846 10.524091 0.058197 30 6 0 -0.789951 10.885371 0.808469 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019557 11.849452 6.077675 33 1 0 0.822135 12.620292 3.528127 34 1 0 0.911354 7.972163 5.323312 35 1 0 -2.207661 8.975390 4.141062 36 1 0 -2.744239 7.002591 8.934899 37 1 0 -1.027528 6.781822 10.475321 38 1 0 0.628959 5.770608 11.980288 39 1 0 3.191491 4.967114 8.624169 40 1 0 1.510942 5.962896 7.112289 41 1 0 1.954254 8.676503 2.399708 42 1 0 0.442371 10.846410 -0.968792 43 1 0 -1.578161 11.502483 0.394372 44 1 0 -0.929899 11.080880 4.842122 45 1 0 -0.239440 10.104760 6.147352 46 1 0 -0.487773 6.499157 3.616983 47 1 0 -2.260847 6.514989 3.627512 48 1 0 -1.377755 7.428466 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918429 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482526 3.870522 5.596293 2.848118 0.000000 6 N 5.978594 5.174366 6.187655 3.085022 1.352516 7 N 7.666102 5.318598 5.658462 4.507746 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375877 9 N 9.341927 12.661167 13.161482 9.004161 10.140104 10 C 7.255841 5.836450 6.173240 4.069579 2.084640 11 C 6.630233 4.012961 5.261017 3.821440 1.343503 12 C 4.118039 2.996351 5.826103 2.421317 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697657 3.803865 5.594807 2.960660 5.057232 16 C 1.734487 4.218394 7.165717 2.938475 4.278415 17 C 1.718345 6.333307 9.531197 4.985966 5.954285 18 C 2.539999 6.338484 8.788807 4.082573 5.355817 19 C 8.187285 11.551212 12.265532 7.975710 9.148901 20 C 3.984752 7.620254 9.489285 4.755735 6.054823 21 C 4.699585 8.700389 10.838919 6.071741 7.039257 22 C 6.072198 9.922834 11.636533 6.956082 7.941069 23 C 6.758095 10.190824 11.222218 6.759765 7.983344 24 C 6.291536 9.291910 9.925542 5.608978 7.130486 25 C 4.977337 7.977224 8.987641 4.475253 6.117014 26 C 5.273797 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613972 2.350146 4.948672 5.138929 30 C 6.924447 2.343768 3.605938 4.797342 4.699973 31 C 5.611085 1.356890 4.059933 3.683567 3.671840 32 H 8.044516 6.910642 6.815145 4.792799 3.126712 33 H 6.809640 3.411776 5.075102 4.314635 2.133282 34 H 4.117652 4.772266 5.745055 0.977366 3.241520 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246595 10.609805 6.048825 6.882599 37 H 4.423285 8.706656 11.363204 6.571867 7.290618 38 H 6.768760 10.780706 12.682214 7.975346 8.786082 39 H 7.115193 9.734049 9.767974 5.796401 7.455902 40 H 4.919354 7.364940 7.983163 3.631321 5.625800 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360822 2.554630 4.506214 5.763783 5.426074 44 H 4.183508 2.295841 6.145155 3.359359 2.073677 45 H 3.538818 3.824920 6.766914 2.721652 2.044321 46 H 4.193404 4.642266 5.468436 2.623608 5.181679 47 H 3.433334 4.387887 6.569903 3.940017 5.961190 48 H 4.592851 3.471637 4.882129 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447054 6.433768 0.000000 9 N 9.150320 11.239181 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923120 0.000000 11 C 2.200591 1.319582 5.666449 11.312898 2.087823 12 C 2.440103 3.603158 3.364683 10.017003 3.477428 13 C 3.301024 4.419555 2.966889 9.999308 4.296999 14 C 4.615760 5.900849 2.476367 10.045214 5.734270 15 C 5.743695 6.938868 3.180574 10.374877 6.789089 16 C 4.730731 6.443270 1.300711 8.885527 6.000416 17 C 6.070678 8.069043 2.302828 7.749367 7.382765 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226154 10.372594 6.488060 1.157424 9.084212 20 C 5.639475 7.872984 2.467410 5.383526 6.861160 21 C 6.543136 8.787689 3.729532 4.825835 7.719395 22 C 7.257107 9.502119 4.874450 3.505135 8.325946 23 C 7.175853 9.386555 5.086507 2.591363 8.153975 24 C 6.359790 8.533531 4.254307 3.505570 7.342324 25 C 5.539130 7.738085 2.876186 4.826946 6.655046 26 C 4.021793 4.375264 4.426474 11.336553 4.656874 27 C 4.393904 4.490323 5.187811 11.513526 4.782460 28 C 5.474288 5.062743 6.533738 12.828747 5.625656 29 C 6.164369 5.512891 7.204709 13.912298 6.295220 30 C 5.905901 5.415580 6.681762 13.775869 6.200033 31 C 4.901789 4.864570 5.356420 12.552747 5.428494 32 H 2.098323 2.151024 6.363318 9.627823 1.081073 33 H 3.229524 2.146008 6.160067 12.258426 3.146860 34 H 3.252140 5.042281 1.918612 8.150423 4.395665 35 H 5.092260 6.131158 3.316609 10.936796 6.147738 36 H 6.945725 8.963586 3.345303 7.701514 8.242260 37 H 6.913939 9.108411 4.065497 5.629632 8.113088 38 H 8.084708 10.307677 5.830565 3.487447 9.120584 39 H 6.615071 8.680739 4.894460 3.488268 7.478978 40 H 5.133475 7.230773 2.532490 5.639868 6.228321 41 H 4.189755 4.565182 4.939098 10.715165 4.592498 42 H 7.109637 6.236673 8.277316 14.914504 7.118034 43 H 6.699420 6.080231 7.437634 14.682642 6.964950 44 H 3.266325 3.954844 4.073386 10.943955 4.121132 45 H 2.528041 4.182864 2.756401 9.188521 3.751833 46 H 5.641804 6.970862 3.005491 9.657342 6.672813 47 H 6.642234 7.926489 3.474448 10.554649 7.748802 48 H 6.090223 6.952530 4.187053 11.338858 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481668 17 C 7.239482 4.809294 4.825174 3.916770 4.664927 18 C 6.687093 4.391054 4.274784 3.672811 4.350937 19 C 10.359538 8.947368 8.921848 8.919597 9.278009 20 C 7.392652 5.362205 5.284582 4.937099 5.489391 21 C 8.369205 6.395332 6.521596 6.142877 6.775351 22 C 9.241764 7.469148 7.585671 7.340094 7.892963 23 C 9.243442 7.657805 7.619676 7.538487 7.942991 24 C 8.369154 6.821600 6.595822 6.599881 6.886303 25 C 7.401422 5.630747 5.344800 5.240321 5.575412 26 C 3.313425 2.515639 1.525462 2.537343 2.997908 27 C 3.740119 3.584094 2.536407 3.621032 3.662576 28 C 4.397387 4.719193 3.806082 4.763613 4.651696 29 C 4.696385 5.076713 4.348454 5.118537 5.091571 30 C 4.358239 4.386370 3.844265 4.417069 4.633863 31 C 3.668092 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638352 7.639452 33 H 1.080373 2.860420 3.598930 4.874858 5.922962 34 H 4.404453 2.664627 1.930537 2.481074 3.076185 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162307 5.770438 5.884715 4.952553 5.661432 37 H 8.609451 6.547577 6.810307 6.305184 7.047560 38 H 10.073415 8.327030 8.544635 8.268865 8.869999 39 H 8.619423 7.278154 6.937780 7.076263 7.229403 40 H 6.861627 5.149920 4.633816 4.619382 4.805001 41 H 4.036890 3.830740 2.733548 3.865123 3.816582 42 H 5.526397 6.123677 5.431264 6.168389 6.054335 43 H 4.998189 5.062706 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737933 4.183664 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254425 5.761674 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989376 8.553696 12.909111 9.548789 30 C 5.870221 8.219310 7.962841 12.722169 9.092856 31 C 4.531564 6.861888 6.611889 11.478687 7.764397 32 H 6.787045 7.986861 7.085080 8.883210 7.166534 33 H 5.739709 7.646862 7.230626 11.274871 8.085933 34 H 2.439525 4.188745 3.174145 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742007 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919520 42 H 7.639159 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775830 8.659599 13.610897 9.864586 44 H 3.387170 5.160344 5.010091 9.858277 6.122572 45 H 2.569931 3.956507 3.547401 8.105383 4.479174 46 H 2.769311 4.791207 4.198042 8.597424 5.102110 47 H 2.685091 4.464673 4.392278 9.448364 5.588352 48 H 3.436944 5.698704 5.407164 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070351 9.025225 7.924644 6.718108 27 C 8.701724 9.608516 9.365060 8.151017 7.068815 28 C 10.081823 10.989903 10.723907 9.488890 8.429770 29 C 10.838666 11.845700 11.705922 10.526269 9.386615 30 C 10.316417 11.422377 11.444665 10.359957 9.132593 31 C 8.962955 10.091710 10.173518 9.140096 7.882068 32 H 7.934920 8.373562 8.096568 7.338476 6.842631 33 H 9.088299 10.046643 10.107706 9.217913 8.169326 34 H 5.104243 5.995069 5.838662 4.726268 3.538417 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929267 4.246327 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055521 8.680459 7.413502 6.432201 42 H 11.915365 12.911651 12.743474 11.543385 10.425194 43 H 11.040865 12.198906 12.304748 11.266699 10.006842 44 H 7.076362 8.228545 8.539510 7.771675 6.543248 45 H 5.409801 6.502851 6.797637 6.086063 4.904897 46 H 6.455222 7.444998 7.325365 6.172391 4.940681 47 H 6.782785 7.941771 8.097625 7.136109 5.821983 48 H 7.837327 8.942441 8.944962 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611894 6.428145 7.187752 7.198983 33 H 3.166879 3.691580 4.096251 4.084699 3.606288 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308997 8.318704 9.600881 10.029840 9.215970 37 H 8.331260 9.142034 10.507925 11.150868 10.504455 38 H 10.045622 10.629548 12.012693 12.838465 12.368656 39 H 8.148541 8.190935 9.476235 10.606165 10.581248 40 H 5.904590 6.138636 7.477511 8.484024 8.322440 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423660 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724210 5.633690 5.956779 5.404699 48 H 2.671907 3.194783 3.927234 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026268 4.983548 0.000000 35 H 2.828096 7.126637 4.779191 3.483165 0.000000 36 H 7.861203 8.797996 8.573842 5.229435 5.211596 37 H 9.129054 8.396024 9.261343 5.631995 6.806415 38 H 11.022549 9.126299 10.880924 7.017259 8.931434 39 H 9.437230 7.384910 9.494979 5.012484 8.081793 40 H 7.130511 6.481907 7.592205 2.756283 5.633056 41 H 3.363428 5.278308 4.255407 3.182954 4.521414 42 H 3.383810 7.965868 4.849037 6.933384 6.052602 43 H 2.132515 7.984659 4.102602 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644980 2.560713 45 H 4.099160 4.603027 3.783540 2.559559 3.028956 46 H 4.242053 7.415976 6.260355 2.653086 3.060131 47 H 4.428566 8.596701 6.840276 3.880973 2.513987 48 H 3.069157 7.887765 5.750824 3.754151 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814554 10.098918 7.350799 5.456061 42 H 11.091101 12.233119 13.909610 11.582257 9.502337 43 H 9.723650 11.145105 13.113322 11.540806 9.239047 44 H 6.055997 7.086915 9.032300 8.286608 6.107792 45 H 4.864966 5.513104 7.318616 6.655924 4.598911 46 H 5.798734 6.885350 8.468929 6.399692 4.061971 47 H 5.351615 6.963100 8.869834 7.555825 5.164773 48 H 6.691859 8.110826 9.929628 8.105718 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490858 6.386948 6.050408 4.763258 4.411895 47 H 4.893539 6.869833 5.982837 4.908570 4.829300 48 H 3.558073 5.131260 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453075387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2438 618. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000039 0.000000788 0.000000289 2 9 0.000000354 0.000001133 0.000000681 3 9 -0.000000410 0.000000396 -0.000000081 4 8 -0.000000151 -0.000000040 -0.000000095 5 7 0.000000750 -0.000000101 0.000000376 6 7 0.000000764 -0.000000649 0.000000187 7 7 0.000001017 -0.000000478 0.000000456 8 7 -0.000000236 -0.000000055 -0.000000071 9 7 -0.000000542 -0.000002130 -0.000001233 10 6 0.000000968 -0.000000829 0.000000314 11 6 0.000000937 -0.000000179 0.000000450 12 6 0.000000511 0.000000180 0.000000378 13 6 0.000000050 0.000000345 0.000000162 14 6 -0.000000182 0.000000670 0.000000148 15 6 -0.000000651 0.000000846 -0.000000061 16 6 -0.000000144 0.000000471 0.000000118 17 6 -0.000000026 0.000000300 0.000000089 18 6 -0.000000130 -0.000000030 -0.000000159 19 6 -0.000000177 -0.000001928 -0.000000761 20 6 -0.000000225 -0.000000512 -0.000000340 21 6 -0.000000075 -0.000000642 -0.000000391 22 6 -0.000000252 -0.000001014 -0.000000484 23 6 -0.000000429 -0.000001324 -0.000000832 24 6 -0.000000511 -0.000001224 -0.000000949 25 6 -0.000000504 -0.000000763 -0.000000575 26 6 0.000000001 0.000000551 0.000000227 27 6 -0.000000189 0.000000382 0.000000045 28 6 -0.000000204 0.000000573 0.000000092 29 6 -0.000000058 0.000000961 0.000000356 30 6 0.000000128 0.000001139 0.000000545 31 6 0.000000157 0.000000946 0.000000492 32 1 0.000001046 -0.000001168 0.000000169 33 1 0.000000980 0.000000193 0.000000681 34 1 -0.000000174 -0.000000137 -0.000000168 35 1 -0.000000021 0.000000983 0.000000384 36 1 -0.000000028 0.000000300 0.000000103 37 1 0.000000124 -0.000000445 -0.000000139 38 1 0.000000007 -0.000001204 -0.000000496 39 1 -0.000000660 -0.000001453 -0.000000964 40 1 -0.000000563 -0.000000676 -0.000000579 41 1 -0.000000312 0.000000083 -0.000000160 42 1 -0.000000087 0.000001104 0.000000397 43 1 0.000000258 0.000001441 0.000000748 44 1 0.000000670 0.000000480 0.000000605 45 1 0.000000546 0.000000034 0.000000342 46 1 -0.000000807 0.000000568 -0.000000260 47 1 -0.000000801 0.000001078 -0.000000046 48 1 -0.000000680 0.000001035 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 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 0.000000444 RMS 0.000000086 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 90 159 DE= -6.37D-12 DEPred=-7.17D-12 R= 8.88D-01 Trust test= 8.88D-01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00291 0.00366 0.00390 0.00456 0.00721 Eigenvalues --- 0.00872 0.01040 0.01262 0.01600 0.01661 Eigenvalues --- 0.01851 0.01967 0.02101 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02353 0.02482 Eigenvalues --- 0.02523 0.02895 0.03143 0.03352 0.04399 Eigenvalues --- 0.04787 0.04871 0.05214 0.05434 0.05544 Eigenvalues --- 0.05612 0.06000 0.06660 0.07106 0.07447 Eigenvalues --- 0.07743 0.08388 0.08541 0.09592 0.12748 Eigenvalues --- 0.15346 0.15452 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16114 0.16237 0.17318 0.17922 Eigenvalues --- 0.18894 0.19411 0.21467 0.22023 0.22065 Eigenvalues --- 0.22770 0.23047 0.23224 0.23407 0.23735 Eigenvalues --- 0.24124 0.24542 0.24804 0.24997 0.25035 Eigenvalues --- 0.25109 0.25328 0.25799 0.26598 0.27010 Eigenvalues --- 0.28310 0.29323 0.29484 0.30396 0.31068 Eigenvalues --- 0.33040 0.33413 0.33665 0.34519 0.34658 Eigenvalues --- 0.34700 0.34903 0.34981 0.35159 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35622 0.35723 Eigenvalues --- 0.35922 0.36011 0.36117 0.36220 0.37403 Eigenvalues --- 0.38980 0.40566 0.41116 0.42744 0.42941 Eigenvalues --- 0.43419 0.45231 0.45886 0.46112 0.46706 Eigenvalues --- 0.47165 0.47312 0.47462 0.47889 0.48084 Eigenvalues --- 0.48614 0.48776 0.50006 0.51440 0.52553 Eigenvalues --- 0.52945 0.53355 0.54376 0.55910 0.59958 Eigenvalues --- 0.64989 0.66667 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.78180917D-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= 2.90943944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.320617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978186 7.926488 6.673999 2 9 0 -1.988330 10.819598 2.821618 3 9 0 2.368710 9.374733 -0.053912 4 8 0 1.084364 8.418128 4.471005 5 7 0 1.125679 11.198102 5.088916 6 7 0 2.144329 10.918975 5.933746 7 7 0 2.700473 12.625146 4.565938 8 7 0 -0.492535 7.381471 6.490037 9 7 0 3.769634 4.254537 11.989571 10 6 0 3.060408 11.797991 5.581541 11 6 0 1.478390 12.214619 4.284372 12 6 0 -0.101735 10.427991 5.116292 13 6 0 -0.055006 9.191339 4.180186 14 6 0 -1.351354 8.339591 4.374187 15 6 0 -1.369546 7.118383 3.444124 16 6 0 -1.478632 7.879732 5.803600 17 6 0 -2.193946 7.228487 8.034320 18 6 0 -0.874660 7.012512 7.765522 19 6 0 2.985508 4.722240 11.278211 20 6 0 0.120908 6.429460 8.682175 21 6 0 -0.114448 6.371109 10.060135 22 6 0 0.818296 5.809789 10.914036 23 6 0 2.013882 5.301494 10.396968 24 6 0 2.264282 5.361324 9.023435 25 6 0 1.322269 5.921823 8.177751 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179547 9.294256 1.966898 28 6 0 1.284307 9.733451 0.659020 29 6 0 0.321855 10.524082 0.058194 30 6 0 -0.789950 10.885352 0.808459 31 6 0 -0.892052 10.445686 2.114853 32 1 0 4.019519 11.849511 6.077695 33 1 0 0.822106 12.620304 3.528121 34 1 0 0.911358 7.972170 5.323317 35 1 0 -2.207657 8.975372 4.141050 36 1 0 -2.744219 7.002655 8.934923 37 1 0 -1.027469 6.781920 10.475335 38 1 0 0.629009 5.770678 11.980295 39 1 0 3.191432 4.966981 8.624141 40 1 0 1.510891 5.962794 7.112270 41 1 0 1.954271 8.676522 2.399722 42 1 0 0.442382 10.846398 -0.968795 43 1 0 -1.578165 11.502453 0.394355 44 1 0 -0.929919 11.080878 4.842112 45 1 0 -0.239456 10.104770 6.147348 46 1 0 -0.487742 6.499152 3.617000 47 1 0 -2.260816 6.514968 3.627517 48 1 0 -1.377724 7.428444 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918408 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647495 4.234263 4.799949 0.000000 5 N 5.482486 3.870524 5.596292 2.848118 0.000000 6 N 5.978554 5.174368 6.187656 3.085024 1.352515 7 N 7.666060 5.318602 5.658468 4.507751 2.188592 8 N 2.551342 5.245514 7.415058 2.763650 4.375892 9 N 9.341927 12.661182 13.161477 9.004165 10.140149 10 C 7.255799 5.836453 6.173245 4.069584 2.084640 11 C 6.630193 4.012964 5.261020 3.821443 1.343503 12 C 4.118002 2.996352 5.826102 2.421317 1.449264 13 C 4.045236 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697682 3.803866 5.594813 2.960658 5.057232 16 C 1.734486 4.218390 7.165718 2.938474 4.278410 17 C 1.718345 6.333294 9.531196 4.985958 5.954256 18 C 2.539999 6.338482 8.788805 4.082570 5.355814 19 C 8.187284 11.551225 12.265527 7.975713 9.148942 20 C 3.984752 7.620257 9.489282 4.755734 6.054835 21 C 4.699587 8.700381 10.838902 6.071723 7.039233 22 C 6.072199 9.922831 11.636516 6.956068 7.941060 23 C 6.758094 10.190834 11.222213 6.759767 7.983377 24 C 6.291533 9.291932 9.925553 5.609000 7.130557 25 C 4.977335 7.977244 8.987653 4.475277 6.117080 26 C 5.273787 2.369921 3.620821 2.360742 3.012519 27 C 6.427623 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037485 4.668442 29 C 7.836239 3.613973 2.350146 4.948673 5.138930 30 C 6.924436 2.343768 3.605938 4.797342 4.699975 31 C 5.611072 1.356890 4.059933 3.683567 3.671841 32 H 8.044474 6.910645 6.815153 4.792805 3.126712 33 H 6.809602 3.411779 5.075103 4.314636 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241530 35 H 2.847754 2.278195 6.220959 3.355115 4.117051 36 H 2.453566 7.246580 10.609805 6.048816 6.882562 37 H 4.423289 8.706634 11.363176 6.571834 7.290557 38 H 6.768762 10.780696 12.682189 7.975323 8.786052 39 H 7.115189 9.734081 9.767996 5.796438 7.456006 40 H 4.919348 7.364970 7.983192 3.631374 5.625905 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867833 4.502923 2.591051 5.991666 6.106264 43 H 7.360810 2.554630 4.506214 5.763784 5.426076 44 H 4.183466 2.295843 6.145155 3.359359 2.073677 45 H 3.538773 3.824921 6.766913 2.721651 2.044321 46 H 4.193428 4.642267 5.468444 2.623607 5.181679 47 H 3.433374 4.387888 6.569908 3.940016 5.961190 48 H 4.592874 3.471641 4.882134 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447072 6.433785 0.000000 9 N 9.150375 11.239240 7.628150 0.000000 10 C 1.317543 1.358377 5.740595 9.923182 0.000000 11 C 2.200591 1.319582 5.666465 11.312947 2.087823 12 C 2.440102 3.603158 3.364697 10.017035 3.477428 13 C 3.301026 4.419558 2.966895 9.999318 4.297003 14 C 4.615760 5.900852 2.476365 10.045210 5.734273 15 C 5.743695 6.938873 3.180558 10.374847 6.789092 16 C 4.730727 6.443266 1.300711 8.885526 6.000413 17 C 6.070646 8.069011 2.302828 7.749366 7.382732 18 C 5.265942 7.383805 1.381671 6.857002 6.569273 19 C 8.226203 10.372646 6.488059 1.157424 9.084268 20 C 5.639489 7.872998 2.467409 5.383526 6.861175 21 C 6.543107 8.787660 3.729529 4.825835 7.719364 22 C 7.257095 9.502107 4.874447 3.505135 8.325932 23 C 7.175894 9.386597 5.086506 2.591364 8.154020 24 C 6.359878 8.533619 4.254309 3.505570 7.342421 25 C 5.539212 7.738164 2.876189 4.826946 6.655133 26 C 4.021794 4.375270 4.426476 11.336560 4.656879 27 C 4.393905 4.490329 5.187812 11.513526 4.782465 28 C 5.474289 5.062750 6.533739 12.828746 5.625662 29 C 6.164371 5.512898 7.204709 13.912301 6.295226 30 C 5.905903 5.415587 6.681764 13.775877 6.200039 31 C 4.901791 4.864576 5.356423 12.552756 5.428498 32 H 2.098323 2.151024 6.363336 9.627894 1.081073 33 H 3.229524 2.146008 6.160081 12.258470 3.146860 34 H 3.252153 5.042295 1.918614 8.150428 4.395680 35 H 5.092262 6.131160 3.316611 10.936799 6.147740 36 H 6.945684 8.963543 3.345303 7.701513 8.242216 37 H 6.913867 9.108338 4.065491 5.629633 8.113011 38 H 8.084671 10.307637 5.830561 3.487448 9.120541 39 H 6.615201 8.680872 4.894463 3.488268 7.479123 40 H 5.133604 7.230895 2.532496 5.639869 6.228456 41 H 4.189755 4.565188 4.939098 10.715162 4.592503 42 H 7.109639 6.236681 8.277316 14.914506 7.118040 43 H 6.699423 6.080237 7.437636 14.682652 6.964955 44 H 3.266325 3.954843 4.073398 10.943989 4.121131 45 H 2.528040 4.182862 2.756419 9.188557 3.751831 46 H 5.641804 6.970868 3.005470 9.657302 6.672817 47 H 6.642234 7.926493 3.474430 10.554611 7.748805 48 H 6.090224 6.952536 4.187039 11.338827 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976888 2.526360 1.506947 2.481669 17 C 7.239453 4.809268 4.825163 3.916770 4.664939 18 C 6.687090 4.391051 4.274781 3.672810 4.350932 19 C 10.359582 8.947397 8.921857 8.919594 9.277981 20 C 7.392665 5.362215 5.284584 4.937096 5.489376 21 C 8.369181 6.395314 6.521582 6.142871 6.775345 22 C 9.241754 7.469142 7.585662 7.340089 7.892950 23 C 9.243477 7.657829 7.619683 7.538484 7.942966 24 C 8.369229 6.821651 6.595845 6.599880 6.886268 25 C 7.401490 5.630796 5.344824 5.240321 5.575379 26 C 3.313429 2.515640 1.525462 2.537343 2.997910 27 C 3.740122 3.584093 2.536407 3.621034 3.662580 28 C 4.397390 4.719192 3.806082 4.763615 4.651701 29 C 4.696389 5.076713 4.348454 5.118537 5.091575 30 C 4.358244 4.386370 3.844265 4.417068 4.633866 31 C 3.668097 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221894 6.638355 7.639456 33 H 1.080373 2.860420 3.598932 4.874860 5.922966 34 H 4.404463 2.664634 1.930538 2.481071 3.076173 35 H 4.909196 2.737902 2.163812 1.091708 2.153264 36 H 8.162268 5.770407 5.884703 4.952553 5.661448 37 H 8.609389 6.547531 6.810278 6.305177 7.047564 38 H 10.073383 8.327009 8.544617 8.268859 8.869991 39 H 8.619533 7.278227 6.937816 7.076264 7.229359 40 H 6.861733 5.149998 4.633859 4.619384 4.804956 41 H 4.036892 3.830738 2.733548 3.865125 3.816586 42 H 5.526401 6.123677 5.431264 6.168389 6.054340 43 H 4.998194 5.062707 4.689753 5.088635 5.344594 44 H 2.719632 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287691 6.766974 27 C 4.877200 7.243029 6.561263 10.529264 7.377176 28 C 6.126729 8.530425 7.909932 11.864803 8.754477 29 C 6.576019 8.989371 8.553694 12.909113 9.548788 30 C 5.870219 8.219303 7.962839 12.722176 9.092857 31 C 4.531561 6.861879 6.611887 11.478695 7.764398 32 H 6.787042 7.986827 7.085077 8.883273 7.166550 33 H 5.739705 7.646835 7.230623 11.274911 8.085944 34 H 2.439523 4.188737 3.174141 7.094006 3.779775 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289960 9.773811 6.919518 42 H 7.639158 10.054630 9.629205 13.927023 10.618565 43 H 6.511063 8.775821 8.659596 13.610905 9.864587 44 H 3.387163 5.160317 5.010088 9.858307 6.122582 45 H 2.569925 3.956476 3.547398 8.105417 4.479187 46 H 2.769311 4.791219 4.198033 8.597386 5.102089 47 H 2.685094 4.464694 4.392273 9.448329 5.588335 48 H 3.436944 5.698715 5.407159 10.257736 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031434 9.070341 9.025229 7.924663 6.718128 27 C 8.701707 9.608502 9.365060 8.151032 7.068831 28 C 10.081807 10.989889 10.723906 9.488904 8.429785 29 C 10.838652 11.845688 11.705923 10.526284 9.386630 30 C 10.316405 11.422368 11.444669 10.359974 9.132610 31 C 8.962944 10.091703 10.173524 9.140115 7.882086 32 H 7.934885 8.373546 8.096618 7.338584 6.842724 33 H 9.088277 10.046635 10.107738 9.217979 8.169386 34 H 5.104226 5.995056 5.838665 4.726288 3.538441 35 H 6.797006 8.065398 8.393764 7.543028 6.170858 36 H 2.929275 4.246332 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262957 9.055504 8.680456 7.413516 6.432217 42 H 11.915351 12.911639 12.743474 11.543398 10.425207 43 H 11.040855 12.198900 12.304754 11.266717 10.006858 44 H 7.076347 8.228542 8.539536 7.771723 6.543293 45 H 5.409784 6.502847 6.797666 6.086120 4.904953 46 H 6.455210 7.444978 7.325331 6.172344 4.940638 47 H 6.782785 7.941761 8.097594 7.136059 5.821937 48 H 7.837319 8.942428 8.944936 7.838037 6.554882 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625066 5.611901 6.428152 7.187759 7.198990 33 H 3.166882 3.691582 4.096253 4.084702 3.606292 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094396 36 H 7.308988 8.318699 9.600877 10.029834 9.215961 37 H 8.331233 9.142006 10.507897 11.150842 10.504431 38 H 10.045604 10.629526 12.012671 12.838445 12.368640 39 H 8.148573 8.190963 9.476261 10.606191 10.581276 40 H 5.904626 6.138672 7.477542 8.484052 8.322469 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319628 3.649013 4.727631 5.433287 5.217086 47 H 4.007775 4.724214 5.633694 5.956782 5.404701 48 H 2.671910 3.194786 3.927238 4.236248 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026283 4.983557 0.000000 35 H 2.828094 7.126640 4.779191 3.483163 0.000000 36 H 7.861192 8.797950 8.573806 5.229427 5.211596 37 H 9.129030 8.395940 9.261287 5.631966 6.806412 38 H 11.022535 9.126251 10.880896 7.017239 8.931433 39 H 9.437260 7.385075 9.495076 5.012518 8.081798 40 H 7.130543 6.482052 7.592298 2.756336 5.633061 41 H 3.363428 5.278314 4.255408 3.182952 4.521414 42 H 3.383810 7.965876 4.849040 6.933383 6.052600 43 H 2.132515 7.984665 4.102607 6.554029 4.562907 44 H 2.800507 5.158915 2.676937 3.644986 2.560714 45 H 4.099161 4.603025 3.783540 2.559566 3.028958 46 H 4.242057 7.415981 6.260359 2.653071 3.060131 47 H 4.428568 8.596705 6.840279 3.880962 2.513987 48 H 3.069160 7.887770 5.750830 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814524 10.098892 7.350827 5.456099 42 H 11.091097 12.233093 13.909590 11.582281 9.502364 43 H 9.723640 11.145083 13.113309 11.540833 9.239074 44 H 6.055963 7.086872 9.032283 8.286677 6.107860 45 H 4.864929 5.513055 7.318596 6.656002 4.598995 46 H 5.798751 6.885349 8.468914 6.399635 4.061912 47 H 5.351642 6.963119 8.869834 7.555761 5.164705 48 H 6.691875 8.110828 9.929619 8.105676 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975352 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490865 6.386955 6.050412 4.763258 4.411891 47 H 4.893543 6.869837 5.982839 4.908570 4.829298 48 H 3.558075 5.131265 4.544441 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449636779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2585 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000000748 0.000000313 2 9 0.000000387 0.000001155 0.000000653 3 9 -0.000000337 0.000000358 -0.000000139 4 8 -0.000000094 -0.000000085 -0.000000116 5 7 0.000000691 -0.000000101 0.000000403 6 7 0.000000742 -0.000000549 0.000000265 7 7 0.000001202 -0.000000468 0.000000487 8 7 -0.000000307 0.000000210 -0.000000184 9 7 -0.000000482 -0.000002129 -0.000001166 10 6 0.000000956 -0.000000900 0.000000138 11 6 0.000000864 -0.000000251 0.000000567 12 6 0.000000577 0.000000112 0.000000345 13 6 -0.000000091 0.000000417 0.000000083 14 6 -0.000000176 0.000000698 0.000000164 15 6 -0.000000647 0.000000872 -0.000000021 16 6 0.000000127 0.000000334 0.000000142 17 6 -0.000000090 0.000000243 0.000000055 18 6 -0.000000170 -0.000000064 -0.000000088 19 6 -0.000000420 -0.000001811 -0.000001011 20 6 -0.000000233 -0.000000516 -0.000000340 21 6 -0.000000072 -0.000000693 -0.000000338 22 6 -0.000000101 -0.000001151 -0.000000572 23 6 -0.000000382 -0.000001337 -0.000000772 24 6 -0.000000487 -0.000001163 -0.000000736 25 6 -0.000000447 -0.000000760 -0.000000554 26 6 0.000000040 0.000000565 0.000000261 27 6 -0.000000163 0.000000359 0.000000021 28 6 -0.000000347 0.000000584 0.000000205 29 6 -0.000000021 0.000000971 0.000000327 30 6 0.000000148 0.000001148 0.000000530 31 6 0.000000124 0.000000945 0.000000532 32 1 0.000001041 -0.000001181 0.000000137 33 1 0.000000941 0.000000243 0.000000662 34 1 -0.000000173 -0.000000175 -0.000000128 35 1 -0.000000028 0.000000977 0.000000390 36 1 -0.000000033 0.000000272 0.000000111 37 1 0.000000056 -0.000000510 -0.000000142 38 1 -0.000000046 -0.000001263 -0.000000529 39 1 -0.000000654 -0.000001356 -0.000000964 40 1 -0.000000530 -0.000000602 -0.000000611 41 1 -0.000000324 0.000000064 -0.000000184 42 1 -0.000000096 0.000001106 0.000000401 43 1 0.000000267 0.000001460 0.000000749 44 1 0.000000661 0.000000492 0.000000587 45 1 0.000000547 0.000000051 0.000000358 46 1 -0.000000814 0.000000568 -0.000000258 47 1 -0.000000812 0.000001074 -0.000000041 48 1 -0.000000683 0.000001041 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 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 0.000000261 RMS 0.000000054 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.73D-12 DEPred=-4.32D-11 R=-6.32D-02 Trust test=-6.32D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00291 0.00366 0.00390 0.00456 0.00721 Eigenvalues --- 0.00872 0.01040 0.01262 0.01600 0.01661 Eigenvalues --- 0.01851 0.01967 0.02101 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02353 0.02482 Eigenvalues --- 0.02523 0.02895 0.03143 0.03352 0.04399 Eigenvalues --- 0.04787 0.04871 0.05214 0.05434 0.05544 Eigenvalues --- 0.05612 0.06000 0.06660 0.07106 0.07447 Eigenvalues --- 0.07743 0.08388 0.08541 0.09592 0.12748 Eigenvalues --- 0.15346 0.15452 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16114 0.16237 0.17318 0.17922 Eigenvalues --- 0.18894 0.19411 0.21467 0.22023 0.22065 Eigenvalues --- 0.22770 0.23047 0.23224 0.23407 0.23735 Eigenvalues --- 0.24124 0.24542 0.24804 0.24997 0.25035 Eigenvalues --- 0.25109 0.25328 0.25799 0.26598 0.27010 Eigenvalues --- 0.28310 0.29323 0.29484 0.30396 0.31068 Eigenvalues --- 0.33040 0.33413 0.33665 0.34519 0.34658 Eigenvalues --- 0.34700 0.34903 0.34981 0.35159 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35622 0.35723 Eigenvalues --- 0.35922 0.36011 0.36117 0.36220 0.37403 Eigenvalues --- 0.38980 0.40566 0.41116 0.42744 0.42941 Eigenvalues --- 0.43419 0.45231 0.45886 0.46112 0.46706 Eigenvalues --- 0.47165 0.47312 0.47462 0.47889 0.48084 Eigenvalues --- 0.48614 0.48776 0.50006 0.51440 0.52553 Eigenvalues --- 0.52945 0.53355 0.54376 0.55910 0.59958 Eigenvalues --- 0.64989 0.66667 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.28541516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90943945D-03 Quartic linear search produced a step of -0.57820. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 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1.86250 0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 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-3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.715081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926453 6.673987 2 9 0 -1.988325 10.819610 2.821628 3 9 0 2.368698 9.374728 -0.053919 4 8 0 1.084358 8.418114 4.470997 5 7 0 1.125693 11.198087 5.088918 6 7 0 2.144344 10.918949 5.933744 7 7 0 2.700496 12.625120 4.565938 8 7 0 -0.492537 7.381476 6.490037 9 7 0 3.769646 4.254584 11.989585 10 6 0 3.060429 11.797959 5.581537 11 6 0 1.478409 12.214603 4.284376 12 6 0 -0.101726 10.427983 5.116295 13 6 0 -0.055007 9.191334 4.180185 14 6 0 -1.351361 8.339595 4.374187 15 6 0 -1.369568 7.118393 3.444115 16 6 0 -1.478637 7.879727 5.803597 17 6 0 -2.193956 7.228456 8.034308 18 6 0 -0.874665 7.012503 7.765518 19 6 0 2.985517 4.722277 11.278223 20 6 0 0.120907 6.429462 8.682174 21 6 0 -0.114465 6.371086 10.060131 22 6 0 0.818283 5.809777 10.914036 23 6 0 2.013888 5.301519 10.396975 24 6 0 2.264303 5.361375 9.023446 25 6 0 1.322286 5.921863 8.177759 26 6 0 0.070372 9.649147 2.730454 27 6 0 1.179540 9.294251 1.966893 28 6 0 1.284300 9.733450 0.659017 29 6 0 0.321852 10.524090 0.058197 30 6 0 -0.789949 10.885365 0.808466 31 6 0 -0.892051 10.445694 2.114859 32 1 0 4.019543 11.849469 6.077687 33 1 0 0.822124 12.620296 3.528130 34 1 0 0.911356 7.972163 5.323313 35 1 0 -2.207660 8.975385 4.141059 36 1 0 -2.744231 7.002611 8.934907 37 1 0 -1.027502 6.781868 10.475326 38 1 0 0.628983 5.770647 11.980291 39 1 0 3.191468 4.967060 8.624158 40 1 0 1.510921 5.962852 7.112281 41 1 0 1.954261 8.676510 2.399713 42 1 0 0.442378 10.846409 -0.968792 43 1 0 -1.578161 11.502473 0.394366 44 1 0 -0.929906 11.080876 4.842118 45 1 0 -0.239447 10.104760 6.147350 46 1 0 -0.487769 6.499154 3.616982 47 1 0 -2.260843 6.514984 3.627510 48 1 0 -1.377751 7.428462 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482513 3.870524 5.596292 2.848120 0.000000 6 N 5.978581 5.174368 6.187654 3.085024 1.352516 7 N 7.666088 5.318601 5.658464 4.507750 2.188592 8 N 2.551342 5.245510 7.415058 2.763646 4.375879 9 N 9.341927 12.661170 13.161479 9.004161 10.140114 10 C 7.255827 5.836452 6.173241 4.069583 2.084640 11 C 6.630220 4.012964 5.261018 3.821443 1.343503 12 C 4.118027 2.996352 5.826101 2.421318 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994435 5.875242 2.438907 3.849365 15 C 3.697664 3.803861 5.594813 2.960662 5.057233 16 C 1.734487 4.218393 7.165718 2.938474 4.278412 17 C 1.718345 6.333302 9.531197 4.985962 5.954273 18 C 2.539999 6.338482 8.788806 4.082571 5.355813 19 C 8.187284 11.551215 12.265529 7.975709 9.148910 20 C 3.984752 7.620254 9.489283 4.755733 6.054822 21 C 4.699586 8.700383 10.838910 6.071732 7.039239 22 C 6.072199 9.922829 11.636524 6.956074 7.941056 23 C 6.758094 10.190825 11.222215 6.759764 7.983350 24 C 6.291534 9.291918 9.925546 5.608986 7.130509 25 C 4.977336 7.977231 8.987646 4.475261 6.117036 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613972 2.350146 4.948672 5.138929 30 C 6.924444 2.343768 3.605938 4.797342 4.699974 31 C 5.611082 1.356890 4.059933 3.683567 3.671841 32 H 8.044501 6.910644 6.815147 4.792803 3.126712 33 H 6.809628 3.411779 5.075104 4.314638 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241522 35 H 2.847755 2.278195 6.220962 3.355115 4.117048 36 H 2.453566 7.246590 10.609806 6.048821 6.882584 37 H 4.423287 8.706644 11.363191 6.571851 7.290585 38 H 6.768761 10.780698 12.682202 7.975334 8.786060 39 H 7.115191 9.734061 9.767984 5.796415 7.455940 40 H 4.919351 7.364952 7.983176 3.631342 5.625840 41 H 6.569715 4.507202 2.584488 2.261353 3.778452 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360819 2.554630 4.506213 5.763783 5.426076 44 H 4.183495 2.295842 6.145154 3.359359 2.073677 45 H 3.538803 3.824920 6.766912 2.721652 2.044321 46 H 4.193411 4.642262 5.468441 2.623611 5.181682 47 H 3.433345 4.387883 6.569909 3.940018 5.961190 48 H 4.592857 3.471633 4.882137 3.367362 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447057 6.433771 0.000000 9 N 9.150332 11.239194 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923133 0.000000 11 C 2.200591 1.319582 5.666452 11.312909 2.087823 12 C 2.440102 3.603158 3.364685 10.017010 3.477428 13 C 3.301025 4.419557 2.966890 9.999310 4.297001 14 C 4.615759 5.900850 2.476367 10.045213 5.734271 15 C 5.743696 6.938872 3.180572 10.374872 6.789093 16 C 4.730729 6.443268 1.300711 8.885527 6.000414 17 C 6.070664 8.069029 2.302828 7.749366 7.382751 18 C 5.265940 7.383803 1.381671 6.857002 6.569271 19 C 8.226164 10.372605 6.488060 1.157424 9.084223 20 C 5.639473 7.872983 2.467409 5.383526 6.861159 21 C 6.543115 8.787668 3.729530 4.825835 7.719373 22 C 7.257092 9.502103 4.874448 3.505135 8.325929 23 C 7.175860 9.386562 5.086506 2.591364 8.153982 24 C 6.359818 8.533560 4.254308 3.505570 7.342355 25 C 5.539156 7.738111 2.876188 4.826946 6.655075 26 C 4.021793 4.375268 4.426474 11.336554 4.656877 27 C 4.393904 4.490326 5.187811 11.513524 4.782462 28 C 5.474288 5.062746 6.533738 12.828745 5.625658 29 C 6.164369 5.512895 7.204709 13.912297 6.295223 30 C 5.905902 5.415584 6.681762 13.775870 6.200036 31 C 4.901790 4.864574 5.356420 12.552748 5.428496 32 H 2.098323 2.151024 6.363321 9.627838 1.081073 33 H 3.229524 2.146008 6.160070 12.258436 3.146860 34 H 3.252142 5.042286 1.918612 8.150423 4.395669 35 H 5.092258 6.131157 3.316609 10.936796 6.147736 36 H 6.945707 8.963568 3.345303 7.701513 8.242241 37 H 6.913900 9.108371 4.065494 5.629633 8.113046 38 H 8.084681 10.307648 5.830563 3.487448 9.120553 39 H 6.615117 8.680788 4.894462 3.488268 7.479030 40 H 5.133524 7.230820 2.532494 5.639868 6.228372 41 H 4.189753 4.565185 4.939098 10.715162 4.592499 42 H 7.109637 6.236677 8.277316 14.914503 7.118036 43 H 6.699421 6.080235 7.437634 14.682644 6.964953 44 H 3.266325 3.954843 4.073388 10.943963 4.121131 45 H 2.528040 4.182863 2.756404 9.188530 3.751832 46 H 5.641807 6.970869 3.005489 9.657337 6.672819 47 H 6.642235 7.926493 3.474446 10.554643 7.748804 48 H 6.090225 6.952535 4.187051 11.338854 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898166 3.918800 2.562607 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506948 2.481668 17 C 7.239469 4.809283 4.825169 3.916770 4.664933 18 C 6.687088 4.391050 4.274782 3.672811 4.350938 19 C 10.359547 8.947374 8.921850 8.919597 9.278005 20 C 7.392651 5.362204 5.284581 4.937098 5.489390 21 C 8.369187 6.395319 6.521588 6.142874 6.775354 22 C 9.241750 7.469139 7.585665 7.340092 7.892964 23 C 9.243448 7.657809 7.619676 7.538487 7.942988 24 C 8.369179 6.821616 6.595830 6.599882 6.886296 25 C 7.401445 5.630763 5.344808 5.240322 5.575405 26 C 3.313428 2.515639 1.525462 2.537343 2.997909 27 C 3.740121 3.584093 2.536407 3.621034 3.662580 28 C 4.397389 4.719192 3.806082 4.763615 4.651700 29 C 4.696387 5.076713 4.348454 5.118538 5.091573 30 C 4.358242 4.386370 3.844265 4.417069 4.633863 31 C 3.668095 3.103796 2.557271 3.122689 3.614675 32 H 3.131557 4.464275 5.221892 6.638354 7.639457 33 H 1.080373 2.860420 3.598933 4.874859 5.922964 34 H 4.404456 2.664628 1.930538 2.481075 3.076186 35 H 4.909193 2.737898 2.163811 1.091708 2.153264 36 H 8.162290 5.770425 5.884710 4.952553 5.661439 37 H 8.609417 6.547552 6.810292 6.305180 7.047566 38 H 10.073391 8.327015 8.544624 8.268862 8.870002 39 H 8.619463 7.278180 6.937794 7.076265 7.229393 40 H 6.861668 5.149950 4.633833 4.619385 4.804990 41 H 4.036891 3.830739 2.733548 3.865126 3.816589 42 H 5.526399 6.123676 5.431264 6.168390 6.054337 43 H 4.998193 5.062707 4.689753 5.088635 5.344589 44 H 2.719631 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737931 4.183663 46 H 6.080923 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511981 2.171149 1.091836 48 H 5.884181 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753894 2.487174 3.717287 1.398358 26 C 3.869688 6.254423 5.761672 10.287686 6.766972 27 C 4.877200 7.243032 6.561264 10.529262 7.377176 28 C 6.126730 8.530427 7.909933 11.864802 8.754478 29 C 6.576020 8.989374 8.553695 12.909110 9.548788 30 C 5.870220 8.219308 7.962840 12.722170 9.092855 31 C 4.531563 6.861885 6.611888 11.478688 7.764396 32 H 6.787044 7.986845 7.085074 8.883223 7.166533 33 H 5.739708 7.646851 7.230622 11.274880 8.085933 34 H 2.439525 4.188742 3.174143 7.094001 3.779773 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158338 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289961 9.773811 6.919518 42 H 7.639159 10.054633 9.629206 13.927021 10.618564 43 H 6.511065 8.775827 8.659597 13.610898 9.864585 44 H 3.387167 5.160333 5.010087 9.858284 6.122572 45 H 2.569928 3.956494 3.547396 8.105391 4.479174 46 H 2.769312 4.791214 4.198044 8.597419 5.102109 47 H 2.685092 4.464682 4.392280 9.448359 5.588352 48 H 3.436944 5.698709 5.407165 10.257761 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031440 9.070344 9.025224 7.924651 6.718115 27 C 8.701715 9.608508 9.365059 8.151023 7.068821 28 C 10.081815 10.989895 10.723905 9.488895 8.429776 29 C 10.838658 11.845692 11.705920 10.526274 9.386621 30 C 10.316410 11.422370 11.444665 10.359963 9.132599 31 C 8.962948 10.091704 10.173518 9.140102 7.882075 32 H 7.934895 8.373542 8.096577 7.338510 6.842661 33 H 9.088282 10.046631 10.107711 9.217935 8.169347 34 H 5.104234 5.995061 5.838661 4.726275 3.538426 35 H 6.797004 8.065396 8.393762 7.543026 6.170856 36 H 2.929270 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055512 8.680456 7.413508 6.432207 42 H 11.915357 12.911644 12.743473 11.543389 10.425199 43 H 11.040859 12.198901 12.304748 11.266705 10.006848 44 H 7.076350 8.228538 8.539515 7.771691 6.543263 45 H 5.409787 6.502842 6.797643 6.086082 4.904915 46 H 6.455225 7.444999 7.325361 6.172382 4.940673 47 H 6.782791 7.941774 8.097621 7.136098 5.821973 48 H 7.837328 8.942441 8.944959 7.838065 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625063 5.611897 6.428147 7.187755 7.198986 33 H 3.166882 3.691583 4.096254 4.084702 3.606292 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037548 4.989295 5.046452 4.094399 36 H 7.308993 8.318702 9.600880 10.029839 9.215967 37 H 8.331246 9.142020 10.507911 11.150855 10.504442 38 H 10.045612 10.629536 12.012681 12.838454 12.368646 39 H 8.148554 8.190946 9.476246 10.606176 10.581259 40 H 5.904605 6.138651 7.477525 8.484037 8.322453 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319625 3.649011 4.727627 5.433282 5.217080 47 H 4.007774 4.724215 5.633695 5.956781 5.404699 48 H 2.671909 3.194789 3.927239 4.236246 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026272 4.983551 0.000000 35 H 2.828096 7.126636 4.779189 3.483165 0.000000 36 H 7.861199 8.797976 8.573827 5.229432 5.211595 37 H 9.129041 8.395979 9.261311 5.631981 6.806411 38 H 11.022540 9.126265 10.880902 7.017248 8.931431 39 H 9.437242 7.384969 9.495015 5.012498 8.081796 40 H 7.130524 6.481962 7.592242 2.756305 5.633059 41 H 3.363428 5.278310 4.255409 3.182954 4.521416 42 H 3.383810 7.965871 4.849040 6.933384 6.052603 43 H 2.132515 7.984662 4.102606 6.554029 4.562910 44 H 2.800506 5.158916 2.676937 3.644981 2.560709 45 H 4.099160 4.603027 3.783539 2.559560 3.028953 46 H 4.242051 7.415983 6.260359 2.653087 3.060131 47 H 4.428565 8.596705 6.840277 3.880974 2.513987 48 H 3.069155 7.887770 5.750827 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814539 10.098905 7.350810 5.456078 42 H 11.091100 12.233105 13.909599 11.582267 9.502349 43 H 9.723647 11.145093 13.113313 11.540817 9.239059 44 H 6.055984 7.086891 9.032286 8.286633 6.107818 45 H 4.864951 5.513077 7.318600 6.655952 4.598943 46 H 5.798743 6.885356 8.468932 6.399680 4.061957 47 H 5.351626 6.963112 8.869841 7.555809 5.164753 48 H 6.691866 8.110830 9.929630 8.105710 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975351 4.514474 0.000000 45 H 4.571327 7.187100 6.069809 1.770076 0.000000 46 H 3.490864 6.386949 6.050406 4.763258 4.411895 47 H 4.893545 6.869835 5.982835 4.908567 4.829298 48 H 3.558080 5.131262 4.544434 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452720052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000005 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000016 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1160. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1160. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000106 0.000000809 0.000000303 2 9 0.000000311 0.000001176 0.000000689 3 9 -0.000000398 0.000000379 -0.000000098 4 8 -0.000000160 -0.000000003 -0.000000116 5 7 0.000000639 -0.000000294 0.000000342 6 7 0.000000810 -0.000000588 0.000000349 7 7 0.000001129 -0.000000604 0.000000487 8 7 -0.000000139 0.000000025 -0.000000193 9 7 -0.000000388 -0.000002208 -0.000001085 10 6 0.000000964 -0.000000728 0.000000147 11 6 0.000000977 -0.000000032 0.000000483 12 6 0.000000462 0.000000217 0.000000384 13 6 0.000000077 0.000000323 0.000000196 14 6 -0.000000174 0.000000677 0.000000197 15 6 -0.000000612 0.000000849 -0.000000045 16 6 -0.000000303 0.000000565 0.000000006 17 6 -0.000000056 0.000000233 0.000000023 18 6 -0.000000277 -0.000000077 0.000000141 19 6 -0.000000637 -0.000001665 -0.000001207 20 6 -0.000000230 -0.000000499 -0.000000444 21 6 -0.000000011 -0.000000656 -0.000000225 22 6 -0.000000020 -0.000001162 -0.000000570 23 6 -0.000000353 -0.000001364 -0.000000716 24 6 -0.000000518 -0.000001199 -0.000000677 25 6 -0.000000397 -0.000000860 -0.000000550 26 6 0.000000045 0.000000551 0.000000224 27 6 -0.000000227 0.000000389 0.000000078 28 6 -0.000000241 0.000000582 0.000000096 29 6 -0.000000034 0.000000951 0.000000356 30 6 0.000000104 0.000001163 0.000000547 31 6 0.000000238 0.000000900 0.000000452 32 1 0.000001011 -0.000001197 0.000000153 33 1 0.000000966 0.000000185 0.000000654 34 1 -0.000000197 -0.000000155 -0.000000200 35 1 -0.000000044 0.000000904 0.000000368 36 1 -0.000000039 0.000000267 0.000000097 37 1 0.000000069 -0.000000456 -0.000000137 38 1 -0.000000034 -0.000001208 -0.000000564 39 1 -0.000000687 -0.000001401 -0.000000981 40 1 -0.000000542 -0.000000644 -0.000000620 41 1 -0.000000328 0.000000077 -0.000000165 42 1 -0.000000090 0.000001103 0.000000393 43 1 0.000000256 0.000001451 0.000000746 44 1 0.000000688 0.000000471 0.000000627 45 1 0.000000551 0.000000057 0.000000335 46 1 -0.000000802 0.000000573 -0.000000252 47 1 -0.000000787 0.000001090 -0.000000046 48 1 -0.000000679 0.000001035 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002208 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 0.000000216 RMS 0.000000042 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.64D-11 DEPred=-1.72D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00291 0.00366 0.00390 0.00456 0.00721 Eigenvalues --- 0.00872 0.01040 0.01262 0.01600 0.01661 Eigenvalues --- 0.01851 0.01967 0.02101 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02353 0.02482 Eigenvalues --- 0.02523 0.02895 0.03143 0.03352 0.04399 Eigenvalues --- 0.04787 0.04871 0.05214 0.05434 0.05544 Eigenvalues --- 0.05612 0.06000 0.06660 0.07106 0.07447 Eigenvalues --- 0.07743 0.08388 0.08541 0.09592 0.12748 Eigenvalues --- 0.15346 0.15452 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16114 0.16237 0.17318 0.17922 Eigenvalues --- 0.18894 0.19411 0.21467 0.22023 0.22065 Eigenvalues --- 0.22770 0.23047 0.23224 0.23407 0.23735 Eigenvalues --- 0.24124 0.24542 0.24804 0.24997 0.25035 Eigenvalues --- 0.25109 0.25328 0.25799 0.26598 0.27010 Eigenvalues --- 0.28310 0.29323 0.29484 0.30396 0.31068 Eigenvalues --- 0.33040 0.33413 0.33665 0.34519 0.34658 Eigenvalues --- 0.34700 0.34903 0.34981 0.35159 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35622 0.35723 Eigenvalues --- 0.35922 0.36011 0.36117 0.36220 0.37403 Eigenvalues --- 0.38980 0.40566 0.41116 0.42744 0.42941 Eigenvalues --- 0.43419 0.45231 0.45886 0.46112 0.46706 Eigenvalues --- 0.47165 0.47312 0.47462 0.47889 0.48084 Eigenvalues --- 0.48614 0.48776 0.50006 0.51440 0.52553 Eigenvalues --- 0.52945 0.53355 0.54376 0.55910 0.59958 Eigenvalues --- 0.64989 0.66667 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.04282297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90943944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 0.00000 0.00000 0.00001 0.00001 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03444 D14 -1.55818 -0.00000 0.00000 -0.00001 -0.00001 -1.55819 D15 2.58268 -0.00000 0.00000 -0.00001 -0.00001 2.58267 D16 0.54314 -0.00000 0.00000 -0.00001 -0.00001 0.54314 D17 1.55403 -0.00000 0.00000 -0.00001 -0.00001 1.55402 D18 -0.58829 -0.00000 0.00000 -0.00001 -0.00001 -0.58830 D19 -2.62783 -0.00000 0.00000 -0.00001 -0.00001 -2.62784 D20 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00748 D27 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D30 0.92809 -0.00000 0.00000 -0.00000 -0.00000 0.92809 D31 3.04306 -0.00000 0.00000 -0.00000 -0.00000 3.04306 D32 -1.12152 -0.00000 0.00000 -0.00000 -0.00000 -1.12152 D33 3.05367 -0.00000 0.00000 -0.00000 -0.00000 3.05367 D34 -1.11455 -0.00000 0.00000 -0.00000 -0.00000 -1.11455 D35 1.00406 -0.00000 0.00000 -0.00000 -0.00000 1.00406 D36 -1.13926 -0.00000 0.00000 -0.00000 -0.00000 -1.13926 D37 0.97571 -0.00000 0.00000 -0.00000 -0.00000 0.97571 D38 3.09432 -0.00000 0.00000 -0.00000 -0.00000 3.09432 D39 -1.05559 0.00000 0.00000 0.00000 0.00000 -1.05559 D40 1.07429 -0.00000 0.00000 0.00000 0.00000 1.07429 D41 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D42 3.11829 -0.00000 0.00000 0.00000 0.00000 3.11829 D43 -1.03501 -0.00000 0.00000 0.00000 0.00000 -1.03501 D44 1.03044 -0.00000 0.00000 0.00000 0.00000 1.03045 D45 1.00805 0.00000 0.00000 0.00000 0.00000 1.00805 D46 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D47 -1.07980 -0.00000 0.00000 0.00000 0.00000 -1.07980 D48 -0.00985 -0.00000 0.00000 0.00000 0.00000 -0.00985 D49 -3.13610 -0.00000 0.00000 0.00000 0.00000 -3.13609 D50 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 D51 -1.05845 0.00000 0.00000 -0.00000 -0.00000 -1.05845 D52 -2.10655 -0.00000 0.00000 0.00000 0.00000 -2.10655 D53 1.05039 -0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00383 -0.00000 0.00000 -0.00000 -0.00000 1.00383 D55 3.09782 -0.00000 0.00000 -0.00000 -0.00000 3.09782 D56 -1.09492 0.00000 0.00000 -0.00000 -0.00000 -1.09492 D57 -1.14017 0.00000 0.00000 0.00000 0.00000 -1.14017 D58 0.95383 0.00000 0.00000 0.00000 0.00000 0.95383 D59 3.04427 0.00000 0.00000 0.00000 0.00000 3.04427 D60 3.08046 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D61 -1.10873 -0.00000 0.00000 -0.00000 -0.00000 -1.10873 D62 0.98171 -0.00000 0.00000 -0.00000 -0.00000 0.98171 D63 2.38695 -0.00000 0.00000 -0.00002 -0.00002 2.38693 D64 -0.78605 -0.00000 0.00000 -0.00002 -0.00002 -0.78607 D65 -1.74329 -0.00000 0.00000 -0.00002 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0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.357579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926480 6.673997 2 9 0 -1.988331 10.819600 2.821618 3 9 0 2.368708 9.374733 -0.053912 4 8 0 1.084363 8.418130 4.471005 5 7 0 1.125680 11.198101 5.088918 6 7 0 2.144325 10.918975 5.933755 7 7 0 2.700482 12.625134 4.565936 8 7 0 -0.492535 7.381473 6.490038 9 7 0 3.769637 4.254545 11.989571 10 6 0 3.060410 11.797985 5.581546 11 6 0 1.478399 12.214610 4.284368 12 6 0 -0.101736 10.427993 5.116292 13 6 0 -0.055007 9.191341 4.180187 14 6 0 -1.351355 8.339593 4.374187 15 6 0 -1.369548 7.118386 3.444123 16 6 0 -1.478633 7.879733 5.803600 17 6 0 -2.193949 7.228480 8.034318 18 6 0 -0.874661 7.012511 7.765522 19 6 0 2.985510 4.722246 11.278212 20 6 0 0.120908 6.429460 8.682175 21 6 0 -0.114449 6.371106 10.060135 22 6 0 0.818296 5.809788 10.914036 23 6 0 2.013884 5.301498 10.396968 24 6 0 2.264286 5.361331 9.023436 25 6 0 1.322271 5.921829 8.177752 26 6 0 0.070373 9.649149 2.730454 27 6 0 1.179545 9.294256 1.966897 28 6 0 1.284305 9.733451 0.659019 29 6 0 0.321854 10.524083 0.058194 30 6 0 -0.789951 10.885354 0.808459 31 6 0 -0.892053 10.445688 2.114853 32 1 0 4.019519 11.849504 6.077704 33 1 0 0.822120 12.620293 3.528112 34 1 0 0.911357 7.972173 5.323318 35 1 0 -2.207658 8.975375 4.141052 36 1 0 -2.744222 7.002643 8.934919 37 1 0 -1.027473 6.781914 10.475334 38 1 0 0.629007 5.770675 11.980294 39 1 0 3.191437 4.966992 8.624142 40 1 0 1.510895 5.962802 7.112271 41 1 0 1.954269 8.676522 2.399722 42 1 0 0.442381 10.846398 -0.968796 43 1 0 -1.578166 11.502455 0.394355 44 1 0 -0.929918 11.080881 4.842111 45 1 0 -0.239458 10.104772 6.147348 46 1 0 -0.487744 6.499155 3.616998 47 1 0 -2.260818 6.514970 3.627518 48 1 0 -1.377728 7.428447 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918413 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482491 3.870526 5.596293 2.848116 0.000000 6 N 5.978556 5.174371 6.187664 3.085026 1.352516 7 N 7.666066 5.318606 5.658461 4.507742 2.188592 8 N 2.551342 5.245514 7.415057 2.763649 4.375889 9 N 9.341926 12.661181 13.161475 9.004164 10.140143 10 C 7.255802 5.836456 6.173248 4.069580 2.084640 11 C 6.630200 4.012968 5.261011 3.821435 1.343503 12 C 4.118008 2.996352 5.826102 2.421317 1.449264 13 C 4.045238 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994436 5.875241 2.438907 3.849365 15 C 3.697678 3.803865 5.594811 2.960659 5.057231 16 C 1.734486 4.218391 7.165717 2.938474 4.278409 17 C 1.718345 6.333298 9.531196 4.985959 5.954260 18 C 2.539999 6.338484 8.788805 4.082570 5.355814 19 C 8.187284 11.551225 12.265525 7.975712 9.148936 20 C 3.984752 7.620259 9.489281 4.755733 6.054833 21 C 4.699587 8.700383 10.838902 6.071724 7.039233 22 C 6.072200 9.922832 11.636516 6.956068 7.941058 23 C 6.758094 10.190834 11.222212 6.759766 7.983372 24 C 6.291533 9.291932 9.925550 5.608998 7.130550 25 C 4.977334 7.977244 8.987651 4.475275 6.117074 26 C 5.273789 2.369921 3.620821 2.360742 3.012520 27 C 6.427623 3.618378 2.346115 2.654659 3.657122 28 C 7.590385 4.070221 1.346432 4.037485 4.668443 29 C 7.836241 3.613972 2.350146 4.948673 5.138932 30 C 6.924439 2.343768 3.605938 4.797342 4.699977 31 C 5.611075 1.356890 4.059933 3.683567 3.671843 32 H 8.044476 6.910648 6.815159 4.792802 3.126712 33 H 6.809612 3.411783 5.075086 4.314626 2.133282 34 H 4.117644 4.772267 5.745054 0.977366 3.241526 35 H 2.847755 2.278196 6.220960 3.355115 4.117051 36 H 2.453566 7.246584 10.609805 6.048818 6.882567 37 H 4.423290 8.706637 11.363177 6.571836 7.290560 38 H 6.768763 10.780698 12.682189 7.975324 8.786052 39 H 7.115189 9.734079 9.767993 5.796435 7.455997 40 H 4.919348 7.364969 7.983189 3.631371 5.625896 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867835 4.502923 2.591051 5.991666 6.106266 43 H 7.360813 2.554630 4.506214 5.763784 5.426079 44 H 4.183474 2.295843 6.145154 3.359359 2.073677 45 H 3.538779 3.824920 6.766913 2.721652 2.044320 46 H 4.193425 4.642266 5.468441 2.623607 5.181677 47 H 3.433368 4.387888 6.569907 3.940016 5.961189 48 H 4.592870 3.471639 4.882133 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447067 6.433778 0.000000 9 N 9.150366 11.239227 7.628149 0.000000 10 C 1.317543 1.358377 5.740588 9.923169 0.000000 11 C 2.200591 1.319582 5.666460 11.312938 2.087823 12 C 2.440102 3.603158 3.364696 10.017033 3.477428 13 C 3.301028 4.419555 2.966894 9.999317 4.297002 14 C 4.615760 5.900849 2.476366 10.045210 5.734271 15 C 5.743696 6.938868 3.180560 10.374848 6.789091 16 C 4.730725 6.443264 1.300711 8.885526 6.000410 17 C 6.070646 8.069015 2.302828 7.749366 7.382733 18 C 5.265939 7.383803 1.381671 6.857001 6.569269 19 C 8.226194 10.372634 6.488058 1.157424 9.084256 20 C 5.639484 7.872992 2.467409 5.383526 6.861168 21 C 6.543102 8.787658 3.729529 4.825835 7.719359 22 C 7.257090 9.502102 4.874447 3.505135 8.325925 23 C 7.175886 9.386586 5.086505 2.591363 8.154008 24 C 6.359869 8.533605 4.254309 3.505569 7.342407 25 C 5.539203 7.738151 2.876189 4.826945 6.655120 26 C 4.021799 4.375266 4.426476 11.336559 4.656881 27 C 4.393913 4.490323 5.187811 11.513525 4.782467 28 C 5.474297 5.062745 6.533738 12.828745 5.625666 29 C 6.164378 5.512897 7.204709 13.912300 6.295231 30 C 5.905909 5.415588 6.681764 13.775875 6.200043 31 C 4.901796 4.864577 5.356423 12.552755 5.428502 32 H 2.098323 2.151024 6.363328 9.627877 1.081073 33 H 3.229524 2.146008 6.160077 12.258462 3.146860 34 H 3.252151 5.042285 1.918613 8.150427 4.395673 35 H 5.092261 6.131159 3.316610 10.936798 6.147739 36 H 6.945685 8.963550 3.345303 7.701513 8.242218 37 H 6.913865 9.108340 4.065491 5.629633 8.113009 38 H 8.084666 10.307634 5.830561 3.487448 9.120535 39 H 6.615190 8.680854 4.894463 3.488267 7.479106 40 H 5.133595 7.230879 2.532496 5.639868 6.228441 41 H 4.189762 4.565179 4.939098 10.715160 4.592503 42 H 7.109647 6.236680 8.277316 14.914504 7.118045 43 H 6.699428 6.080241 7.437636 14.682651 6.964961 44 H 3.266324 3.954845 4.073399 10.943988 4.121131 45 H 2.528037 4.182863 2.756418 9.188557 3.751830 46 H 5.641805 6.970860 3.005473 9.657305 6.672814 47 H 6.642234 7.926490 3.474431 10.554612 7.748802 48 H 6.090227 6.952532 4.187041 11.338829 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976889 2.526360 1.506947 2.481668 17 C 7.239458 4.809273 4.825165 3.916770 4.664937 18 C 6.687089 4.391053 4.274782 3.672810 4.350932 19 C 10.359573 8.947396 8.921856 8.919594 9.277982 20 C 7.392662 5.362215 5.284584 4.937096 5.489377 21 C 8.369181 6.395316 6.521583 6.142872 6.775345 22 C 9.241752 7.469144 7.585663 7.340089 7.892951 23 C 9.243470 7.657828 7.619682 7.538484 7.942968 24 C 8.369219 6.821649 6.595844 6.599880 6.886270 25 C 7.401480 5.630795 5.344823 5.240321 5.575381 26 C 3.313424 2.515640 1.525462 2.537343 2.997909 27 C 3.740114 3.584093 2.536407 3.621034 3.662579 28 C 4.397383 4.719192 3.806082 4.763614 4.651700 29 C 4.696385 5.076713 4.348454 5.118537 5.091575 30 C 4.358243 4.386371 3.844265 4.417069 4.633865 31 C 3.668096 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221893 6.638353 7.639455 33 H 1.080373 2.860421 3.598926 4.874857 5.922959 34 H 4.404455 2.664633 1.930538 2.481071 3.076175 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162276 5.770413 5.884705 4.952554 5.661445 37 H 8.609393 6.547535 6.810280 6.305177 7.047564 38 H 10.073383 8.327011 8.544618 8.268859 8.869992 39 H 8.619519 7.278223 6.937814 7.076264 7.229362 40 H 6.861720 5.149995 4.633857 4.619385 4.804959 41 H 4.036882 3.830739 2.733548 3.865124 3.816585 42 H 5.526397 6.123677 5.431264 6.168390 6.054339 43 H 4.998196 5.062707 4.689753 5.088635 5.344593 44 H 2.719635 1.089644 2.184943 2.812689 4.224809 45 H 3.297445 1.089273 2.176718 2.737931 4.183662 46 H 6.080916 4.222873 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254420 5.761672 10.287690 6.766974 27 C 4.877199 7.243030 6.561263 10.529262 7.377175 28 C 6.126729 8.530425 7.909932 11.864802 8.754477 29 C 6.576019 8.989372 8.553695 12.909112 9.548788 30 C 5.870219 8.219305 7.962840 12.722175 9.092857 31 C 4.531562 6.861882 6.611888 11.478695 7.764399 32 H 6.787039 7.986825 7.085071 8.883257 7.166541 33 H 5.739706 7.646843 7.230625 11.274904 8.085943 34 H 2.439523 4.188738 3.174142 7.094005 3.779774 35 H 2.120371 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932813 37 H 4.820151 2.742016 2.723896 4.581580 2.158338 38 H 6.858704 5.066064 4.644080 2.673056 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148123 41 H 4.899600 7.145153 6.289960 9.773809 6.919517 42 H 7.639158 10.054632 9.629205 13.927022 10.618565 43 H 6.511064 8.775824 8.659597 13.610905 9.864588 44 H 3.387167 5.160325 5.010092 9.858307 6.122585 45 H 2.569925 3.956481 3.547400 8.105416 4.479188 46 H 2.769311 4.791217 4.198034 8.597389 5.102091 47 H 2.685093 4.464689 4.392272 9.448330 5.588335 48 H 3.436944 5.698713 5.407159 10.257738 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031435 9.070342 9.025228 7.924662 6.718126 27 C 8.701708 9.608502 9.365059 8.151031 7.068830 28 C 10.081808 10.989889 10.723905 9.488902 8.429783 29 C 10.838653 11.845688 11.705922 10.526282 9.386629 30 C 10.316407 11.422369 11.444669 10.359973 9.132609 31 C 8.962945 10.091703 10.173524 9.140114 7.882086 32 H 7.934878 8.373536 8.096604 7.338567 6.842710 33 H 9.088279 10.046635 10.107732 9.217969 8.169378 34 H 5.104227 5.995056 5.838664 4.726287 3.538440 35 H 6.797006 8.065398 8.393764 7.543028 6.170858 36 H 2.929275 4.246332 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262958 9.055503 8.680455 7.413514 6.432215 42 H 11.915352 12.911639 12.743474 11.543396 10.425206 43 H 11.040857 12.198901 12.304754 11.266716 10.006858 44 H 7.076351 8.228545 8.539536 7.771722 6.543293 45 H 5.409786 6.502849 6.797666 6.086119 4.904952 46 H 6.455212 7.444980 7.325334 6.172348 4.940641 47 H 6.782784 7.941761 8.097595 7.136062 5.821939 48 H 7.837320 8.942429 8.944939 7.838040 6.554884 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625069 5.611905 6.428158 7.187766 7.198996 33 H 3.166872 3.691567 4.096238 4.084690 3.606286 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037546 4.989293 5.046450 4.094398 36 H 7.308990 8.318700 9.600878 10.029836 9.215963 37 H 8.331235 9.142007 10.507898 11.150844 10.504433 38 H 10.045605 10.629526 12.012671 12.838446 12.368641 39 H 8.148570 8.190960 9.476258 10.606189 10.581274 40 H 5.904624 6.138669 7.477539 8.484050 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319626 3.649010 4.727628 5.433284 5.217084 47 H 4.007774 4.724213 5.633694 5.956782 5.404701 48 H 2.671910 3.194786 3.927238 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465171 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026277 4.983547 0.000000 35 H 2.828095 7.126639 4.779192 3.483163 0.000000 36 H 7.861195 8.797950 8.573817 5.229428 5.211596 37 H 9.129032 8.395936 9.261294 5.631967 6.806412 38 H 11.022536 9.126242 10.880898 7.017239 8.931433 39 H 9.437258 7.385055 9.495062 5.012516 8.081798 40 H 7.130541 6.482036 7.592286 2.756333 5.633061 41 H 3.363428 5.278317 4.255391 3.182952 4.521414 42 H 3.383810 7.965883 4.849029 6.933383 6.052601 43 H 2.132515 7.984672 4.102605 6.554029 4.562909 44 H 2.800507 5.158915 2.676942 3.644985 2.560714 45 H 4.099161 4.603024 3.783542 2.559566 3.028956 46 H 4.242055 7.415978 6.260350 2.653073 3.060131 47 H 4.428568 8.596703 6.840275 3.880963 2.513988 48 H 3.069159 7.887771 5.750822 3.754142 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317073 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814525 10.098893 7.350824 5.456096 42 H 11.091098 12.233095 13.909591 11.582279 9.502362 43 H 9.723643 11.145085 13.113310 11.540832 9.239072 44 H 6.055972 7.086878 9.032286 8.286674 6.107858 45 H 4.864935 5.513059 7.318599 6.656000 4.598992 46 H 5.798748 6.885350 8.468916 6.399640 4.061917 47 H 5.351637 6.963117 8.869833 7.555764 5.164709 48 H 6.691872 8.110828 9.929620 8.105680 5.719921 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975351 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763259 4.411892 47 H 4.893542 6.869836 5.982839 4.908571 4.829297 48 H 3.558075 5.131264 4.544440 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450958270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2101 284. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000302 0.000000729 0.000000299 2 9 0.000000400 0.000001144 0.000000684 3 9 -0.000000373 0.000000353 -0.000000122 4 8 -0.000000116 -0.000000065 -0.000000117 5 7 0.000000788 0.000000031 0.000000447 6 7 0.000000747 -0.000000654 -0.000000007 7 7 0.000001094 -0.000000331 0.000000474 8 7 -0.000000308 0.000000192 0.000000025 9 7 -0.000000560 -0.000002053 -0.000001237 10 6 0.000001027 -0.000001020 0.000000316 11 6 0.000000761 -0.000000337 0.000000550 12 6 0.000000589 0.000000165 0.000000373 13 6 -0.000000046 0.000000456 0.000000115 14 6 -0.000000164 0.000000763 0.000000113 15 6 -0.000000613 0.000000826 -0.000000039 16 6 0.000000212 0.000000250 0.000000303 17 6 -0.000000009 0.000000199 0.000000054 18 6 -0.000000045 -0.000000000 -0.000000371 19 6 -0.000000096 -0.000002020 -0.000000711 20 6 -0.000000251 -0.000000519 -0.000000328 21 6 -0.000000138 -0.000000715 -0.000000468 22 6 -0.000000344 -0.000001088 -0.000000486 23 6 -0.000000395 -0.000001311 -0.000000817 24 6 -0.000000437 -0.000001093 -0.000000979 25 6 -0.000000554 -0.000000659 -0.000000578 26 6 -0.000000027 0.000000561 0.000000277 27 6 -0.000000163 0.000000341 -0.000000008 28 6 -0.000000292 0.000000582 0.000000152 29 6 -0.000000049 0.000000964 0.000000353 30 6 0.000000174 0.000001158 0.000000534 31 6 0.000000113 0.000000972 0.000000521 32 1 0.000001097 -0.000001181 0.000000138 33 1 0.000000947 0.000000248 0.000000705 34 1 -0.000000164 -0.000000201 -0.000000112 35 1 -0.000000061 0.000000988 0.000000376 36 1 -0.000000050 0.000000273 0.000000100 37 1 0.000000062 -0.000000576 -0.000000156 38 1 -0.000000051 -0.000001316 -0.000000487 39 1 -0.000000595 -0.000001320 -0.000000945 40 1 -0.000000520 -0.000000566 -0.000000552 41 1 -0.000000315 0.000000038 -0.000000182 42 1 -0.000000087 0.000001110 0.000000407 43 1 0.000000285 0.000001470 0.000000764 44 1 0.000000669 0.000000476 0.000000573 45 1 0.000000525 0.000000044 0.000000349 46 1 -0.000000837 0.000000571 -0.000000262 47 1 -0.000000839 0.000001066 -0.000000043 48 1 -0.000000690 0.000001054 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 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 0.000000704 RMS 0.000000145 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.86D-11 DEPred=-1.36D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00291 0.00366 0.00390 0.00456 0.00721 Eigenvalues --- 0.00872 0.01040 0.01262 0.01600 0.01661 Eigenvalues --- 0.01851 0.01967 0.02101 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02341 0.02353 0.02482 Eigenvalues --- 0.02523 0.02895 0.03143 0.03352 0.04399 Eigenvalues --- 0.04787 0.04871 0.05214 0.05434 0.05544 Eigenvalues --- 0.05612 0.06000 0.06660 0.07106 0.07447 Eigenvalues --- 0.07743 0.08388 0.08541 0.09592 0.12748 Eigenvalues --- 0.15346 0.15452 0.15858 0.15967 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16024 0.16114 0.16237 0.17318 0.17922 Eigenvalues --- 0.18894 0.19411 0.21467 0.22023 0.22065 Eigenvalues --- 0.22770 0.23047 0.23224 0.23407 0.23735 Eigenvalues --- 0.24124 0.24542 0.24804 0.24997 0.25035 Eigenvalues --- 0.25109 0.25328 0.25799 0.26598 0.27010 Eigenvalues --- 0.28310 0.29323 0.29484 0.30396 0.31068 Eigenvalues --- 0.33040 0.33413 0.33665 0.34519 0.34658 Eigenvalues --- 0.34700 0.34903 0.34981 0.35159 0.35489 Eigenvalues --- 0.35536 0.35571 0.35601 0.35622 0.35723 Eigenvalues --- 0.35922 0.36011 0.36117 0.36220 0.37403 Eigenvalues --- 0.38980 0.40566 0.41116 0.42744 0.42941 Eigenvalues --- 0.43419 0.45231 0.45886 0.46112 0.46706 Eigenvalues --- 0.47165 0.47312 0.47462 0.47889 0.48084 Eigenvalues --- 0.48614 0.48776 0.50006 0.51440 0.52553 Eigenvalues --- 0.52945 0.53355 0.54376 0.55910 0.59958 Eigenvalues --- 0.64989 0.66667 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.53414152D-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= 2.90943946D-03 Quartic linear search produced a step of -0.62377. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 0.00000 -0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 -0.00000 0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 -0.00001 0.00000 -0.00000 1.27261 D6 -0.83467 -0.00000 -0.00001 0.00000 -0.00000 -0.83468 D7 -2.93358 0.00000 -0.00001 0.00000 -0.00000 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 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-3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.590910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926468 6.673991 2 9 0 -1.988326 10.819611 2.821627 3 9 0 2.368694 9.374727 -0.053922 4 8 0 1.084362 8.418123 4.470999 5 7 0 1.125689 11.198094 5.088918 6 7 0 2.144338 10.918960 5.933747 7 7 0 2.700494 12.625123 4.565932 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769639 4.254569 11.989583 10 6 0 3.060425 11.797967 5.581536 11 6 0 1.478407 12.214605 4.284370 12 6 0 -0.101729 10.427988 5.116294 13 6 0 -0.055006 9.191339 4.180186 14 6 0 -1.351356 8.339594 4.374187 15 6 0 -1.369553 7.118388 3.444122 16 6 0 -1.478634 7.879731 5.803599 17 6 0 -2.193954 7.228467 8.034312 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985512 4.722264 11.278221 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114464 6.371086 10.060132 22 6 0 0.818282 5.809773 10.914036 23 6 0 2.013884 5.301510 10.396974 24 6 0 2.264298 5.361363 9.023445 25 6 0 1.322282 5.921854 8.177758 26 6 0 0.070371 9.649150 2.730454 27 6 0 1.179539 9.294253 1.966892 28 6 0 1.284296 9.733450 0.659015 29 6 0 0.321847 10.524088 0.058194 30 6 0 -0.789953 10.885364 0.808464 31 6 0 -0.892053 10.445695 2.114858 32 1 0 4.019537 11.849480 6.077689 33 1 0 0.822125 12.620294 3.528120 34 1 0 0.911357 7.972167 5.323312 35 1 0 -2.207659 8.975377 4.141053 36 1 0 -2.744229 7.002626 8.934911 37 1 0 -1.027498 6.781873 10.475328 38 1 0 0.628983 5.770645 11.980292 39 1 0 3.191460 4.967045 8.624156 40 1 0 1.510916 5.962843 7.112280 41 1 0 1.954260 8.676513 2.399712 42 1 0 0.442372 10.846405 -0.968795 43 1 0 -1.578166 11.502470 0.394365 44 1 0 -0.929910 11.080880 4.842118 45 1 0 -0.239449 10.104765 6.147350 46 1 0 -0.487750 6.499155 3.616995 47 1 0 -2.260824 6.514974 3.627516 48 1 0 -1.377733 7.428451 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482502 3.870523 5.596296 2.848116 0.000000 6 N 5.978569 5.174367 6.187663 3.085022 1.352516 7 N 7.666077 5.318600 5.658464 4.507742 2.188592 8 N 2.551342 5.245513 7.415059 2.763650 4.375885 9 N 9.341927 12.661175 13.161484 9.004165 10.140127 10 C 7.255815 5.836451 6.173247 4.069577 2.084640 11 C 6.630210 4.012962 5.261017 3.821436 1.343503 12 C 4.118017 2.996350 5.826104 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875238 2.438906 3.849365 15 C 3.697671 3.803871 5.594807 2.960656 5.057231 16 C 1.734486 4.218392 7.165717 2.938475 4.278410 17 C 1.718345 6.333299 9.531197 4.985963 5.954268 18 C 2.539999 6.338483 8.788807 4.082574 5.355815 19 C 8.187284 11.551219 12.265534 7.975714 9.148922 20 C 3.984752 7.620256 9.489285 4.755737 6.054829 21 C 4.699586 8.700384 10.838912 6.071734 7.039244 22 C 6.072198 9.922832 11.636527 6.956077 7.941064 23 C 6.758094 10.190829 11.222219 6.759768 7.983361 24 C 6.291534 9.291923 9.925552 5.608992 7.130523 25 C 4.977336 7.977235 8.987651 4.475268 6.117049 26 C 5.273790 2.369921 3.620821 2.360742 3.012520 27 C 6.427623 3.618378 2.346115 2.654659 3.657124 28 C 7.590384 4.070221 1.346432 4.037485 4.668445 29 C 7.836240 3.613972 2.350146 4.948673 5.138932 30 C 6.924439 2.343768 3.605938 4.797342 4.699975 31 C 5.611076 1.356890 4.059933 3.683567 3.671841 32 H 8.044490 6.910643 6.815155 4.792798 3.126712 33 H 6.809619 3.411777 5.075097 4.314629 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278199 6.220956 3.355115 4.117052 36 H 2.453566 7.246586 10.609805 6.048822 6.882578 37 H 4.423287 8.706644 11.363191 6.571851 7.290585 38 H 6.768761 10.780701 12.682204 7.975336 8.786066 39 H 7.115191 9.734067 9.767990 5.796422 7.455956 40 H 4.919351 7.364957 7.983181 3.631352 5.625855 41 H 6.569712 4.507202 2.584488 2.261354 3.778455 42 H 8.867833 4.502923 2.591051 5.991666 6.106266 43 H 7.360813 2.554630 4.506214 5.763784 5.426077 44 H 4.183483 2.295841 6.145157 3.359359 2.073677 45 H 3.538791 3.824919 6.766915 2.721651 2.044320 46 H 4.193418 4.642271 5.468438 2.623604 5.181676 47 H 3.433358 4.387894 6.569902 3.940014 5.961189 48 H 4.592864 3.471647 4.882127 3.367355 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433775 0.000000 9 N 9.150347 11.239209 7.628150 0.000000 10 C 1.317543 1.358377 5.740584 9.923150 0.000000 11 C 2.200591 1.319582 5.666456 11.312922 2.087823 12 C 2.440102 3.603158 3.364691 10.017020 3.477428 13 C 3.301026 4.419554 2.966893 9.999315 4.297000 14 C 4.615760 5.900848 2.476366 10.045211 5.734270 15 C 5.743693 6.938866 3.180563 10.374857 6.789087 16 C 4.730727 6.443265 1.300711 8.885526 6.000411 17 C 6.070658 8.069025 2.302828 7.749366 7.382746 18 C 5.265942 7.383805 1.381671 6.857002 6.569273 19 C 8.226178 10.372619 6.488059 1.157424 9.084239 20 C 5.639481 7.872989 2.467409 5.383526 6.861166 21 C 6.543118 8.787673 3.729530 4.825835 7.719377 22 C 7.257099 9.502111 4.874448 3.505135 8.325937 23 C 7.175873 9.386575 5.086506 2.591364 8.153996 24 C 6.359835 8.533574 4.254308 3.505570 7.342372 25 C 5.539172 7.738124 2.876187 4.826946 6.655089 26 C 4.021796 4.375264 4.426476 11.336559 4.656877 27 C 4.393910 4.490324 5.187813 11.513529 4.782465 28 C 5.474295 5.062745 6.533739 12.828750 5.625662 29 C 6.164375 5.512895 7.204710 13.912303 6.295227 30 C 5.905905 5.415584 6.681764 13.775875 6.200038 31 C 4.901792 4.864572 5.356422 12.552753 5.428497 32 H 2.098323 2.151024 6.363325 9.627856 1.081073 33 H 3.229524 2.146008 6.160074 12.258448 3.146860 34 H 3.252147 5.042284 1.918615 8.150428 4.395670 35 H 5.092263 6.131160 3.316610 10.936798 6.147740 36 H 6.945700 8.963562 3.345303 7.701513 8.242234 37 H 6.913898 9.108372 4.065494 5.629633 8.113046 38 H 8.084686 10.307655 5.830563 3.487448 9.120559 39 H 6.615138 8.680805 4.894462 3.488268 7.479051 40 H 5.133543 7.230834 2.532493 5.639868 6.228389 41 H 4.189761 4.565182 4.939099 10.715167 4.592502 42 H 7.109644 6.236678 8.277317 14.914508 7.118041 43 H 6.699424 6.080235 7.437636 14.682649 6.964955 44 H 3.266325 3.954845 4.073393 10.943973 4.121132 45 H 2.528039 4.182863 2.756410 9.188540 3.751832 46 H 5.641800 6.970858 3.005477 9.657316 6.672809 47 H 6.642232 7.926488 3.474435 10.554624 7.748800 48 H 6.090223 6.952530 4.187043 11.338838 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562605 1.535154 0.000000 16 C 5.462900 2.976889 2.526361 1.506948 2.481668 17 C 7.239466 4.809279 4.825168 3.916770 4.664933 18 C 6.687090 4.391053 4.274783 3.672810 4.350932 19 C 10.359559 8.947384 8.921854 8.919595 9.277990 20 C 7.392658 5.362210 5.284584 4.937097 5.489380 21 C 8.369192 6.395323 6.521590 6.142874 6.775345 22 C 9.241758 7.469145 7.585668 7.340091 7.892953 23 C 9.243459 7.657818 7.619681 7.538485 7.942974 24 C 8.369192 6.821627 6.595836 6.599880 6.886280 25 C 7.401456 5.630774 5.344814 5.240320 5.575391 26 C 3.313424 2.515640 1.525462 2.537343 2.997909 27 C 3.740118 3.584095 2.536407 3.621032 3.662576 28 C 4.397387 4.719194 3.806082 4.763612 4.651697 29 C 4.696386 5.076714 4.348454 5.118537 5.091574 30 C 4.358241 4.386370 3.844265 4.417069 4.633868 31 C 3.668093 3.103796 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221890 6.638352 7.639450 33 H 1.080373 2.860420 3.598928 4.874858 5.922961 34 H 4.404454 2.664631 1.930538 2.481071 3.076174 35 H 4.909197 2.737903 2.163812 1.091708 2.153264 36 H 8.162286 5.770420 5.884709 4.952553 5.661440 37 H 8.609418 6.547553 6.810292 6.305180 7.047560 38 H 10.073398 8.327019 8.544627 8.268862 8.869992 39 H 8.619478 7.278193 6.937800 7.076263 7.229375 40 H 6.861680 5.149962 4.633840 4.619383 4.804973 41 H 4.036888 3.830741 2.733548 3.865122 3.816580 42 H 5.526398 6.123678 5.431264 6.168389 6.054339 43 H 4.998192 5.062707 4.689753 5.088636 5.344597 44 H 2.719634 1.089644 2.184943 2.812690 4.224810 45 H 3.297445 1.089273 2.176718 2.737932 4.183661 46 H 6.080915 4.222872 2.784296 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761673 10.287690 6.766975 27 C 4.877199 7.243031 6.561265 10.529267 7.377179 28 C 6.126728 8.530426 7.909934 11.864807 8.754480 29 C 6.576019 8.989373 8.553696 12.909115 9.548790 30 C 5.870219 8.219306 7.962840 12.722175 9.092858 31 C 4.531562 6.861883 6.611889 11.478693 7.764399 32 H 6.787040 7.986840 7.085076 8.883239 7.166540 33 H 5.739706 7.646848 7.230624 11.274891 8.085939 34 H 2.439524 4.188743 3.174146 7.094006 3.779777 35 H 2.120372 4.267241 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289962 9.773816 6.919522 42 H 7.639158 10.054632 9.629207 13.927026 10.618567 43 H 6.511064 8.775824 8.659597 13.610903 9.864587 44 H 3.387166 5.160329 5.010089 9.858293 6.122578 45 H 2.569926 3.956489 3.547399 8.105400 4.479181 46 H 2.769310 4.791213 4.198035 8.597399 5.102095 47 H 2.685092 4.464683 4.392272 9.448340 5.588339 48 H 3.436944 5.698709 5.407160 10.257746 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031442 9.070347 9.025229 7.924656 6.718121 27 C 8.701717 9.608511 9.365063 8.151028 7.068826 28 C 10.081817 10.989898 10.723910 9.488901 8.429781 29 C 10.838660 11.845695 11.705925 10.526280 9.386626 30 C 10.316412 11.422373 11.444669 10.359968 9.132604 31 C 8.962950 10.091707 10.173522 9.140107 7.882079 32 H 7.934899 8.373550 8.096591 7.338529 6.842677 33 H 9.088288 10.046639 10.107722 9.217946 8.169356 34 H 5.104237 5.995064 5.838666 4.726281 3.538432 35 H 6.797006 8.065399 8.393764 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055515 8.680461 7.413514 6.432213 42 H 11.915359 12.911647 12.743477 11.543394 10.425204 43 H 11.040860 12.198903 12.304752 11.266710 10.006852 44 H 7.076354 8.228543 8.539524 7.771701 6.543272 45 H 5.409792 6.502849 6.797652 6.086093 4.904926 46 H 6.455212 7.444983 7.325342 6.172361 4.940653 47 H 6.782781 7.941761 8.097604 7.136077 5.821954 48 H 7.837320 8.942431 8.944945 7.838049 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611900 6.428153 7.187759 7.198989 33 H 3.166875 3.691575 4.096246 4.084696 3.606287 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037544 4.989290 5.046448 4.094397 36 H 7.308992 8.318701 9.600879 10.029836 9.215964 37 H 8.331247 9.142021 10.507911 11.150855 10.504443 38 H 10.045614 10.629539 12.012684 12.838456 12.368648 39 H 8.148560 8.190953 9.476252 10.606182 10.581266 40 H 5.904611 6.138658 7.477531 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319628 3.649008 4.727627 5.433286 5.217087 47 H 4.007774 4.724209 5.633690 5.956781 5.404703 48 H 2.671909 3.194781 3.927233 4.236247 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465165 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026273 4.983548 0.000000 35 H 2.828095 7.126640 4.779193 3.483164 0.000000 36 H 7.861196 8.797968 8.573824 5.229433 5.211596 37 H 9.129041 8.395977 9.261315 5.631982 6.806414 38 H 11.022542 9.126271 10.880910 7.017251 8.931434 39 H 9.437248 7.384993 9.495027 5.012504 8.081796 40 H 7.130530 6.481980 7.592252 2.756313 5.633059 41 H 3.363428 5.278314 4.255401 3.182953 4.521411 42 H 3.383810 7.965877 4.849034 6.933383 6.052599 43 H 2.132516 7.984665 4.102603 6.554029 4.562909 44 H 2.800507 5.158916 2.676941 3.644984 2.560717 45 H 4.099160 4.603026 3.783541 2.559563 3.028959 46 H 4.242058 7.415972 6.260352 2.653071 3.060131 47 H 4.428570 8.596699 6.840276 3.880963 2.513987 48 H 3.069163 7.887764 5.750825 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098908 7.350818 5.456085 42 H 11.091098 12.233106 13.909601 11.582274 9.502354 43 H 9.723643 11.145093 13.113316 11.540822 9.239063 44 H 6.055978 7.086892 9.032290 8.286645 6.107829 45 H 4.864945 5.513078 7.318605 6.655965 4.598955 46 H 5.798743 6.885346 8.468917 6.399657 4.061935 47 H 5.351629 6.963107 8.869830 7.555785 5.164731 48 H 6.691867 8.110825 9.929621 8.105692 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975353 4.514475 0.000000 45 H 4.571329 7.187101 6.069809 1.770076 0.000000 46 H 3.490857 6.386954 6.050415 4.763259 4.411890 47 H 4.893536 6.869835 5.982843 4.908572 4.829298 48 H 3.558067 5.131263 4.544445 4.417573 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452164406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000025 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1398 612. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000034 0.000000664 0.000000240 2 9 0.000000353 0.000001120 0.000000683 3 9 -0.000000425 0.000000397 -0.000000068 4 8 -0.000000171 -0.000000091 -0.000000075 5 7 0.000000766 -0.000000152 0.000000367 6 7 0.000000720 -0.000000601 0.000000189 7 7 0.000001057 -0.000000587 0.000000406 8 7 -0.000000174 0.000000143 -0.000000152 9 7 -0.000000438 -0.000002181 -0.000001147 10 6 0.000000950 -0.000000772 0.000000300 11 6 0.000000996 -0.000000105 0.000000522 12 6 0.000000541 0.000000169 0.000000409 13 6 0.000000038 0.000000340 0.000000141 14 6 -0.000000191 0.000000693 0.000000182 15 6 -0.000000670 0.000000825 -0.000000066 16 6 -0.000000208 0.000000427 0.000000084 17 6 -0.000000104 0.000000337 0.000000099 18 6 -0.000000190 -0.000000072 -0.000000150 19 6 -0.000000536 -0.000001718 -0.000001071 20 6 -0.000000200 -0.000000501 -0.000000302 21 6 -0.000000102 -0.000000694 -0.000000305 22 6 -0.000000035 -0.000001098 -0.000000564 23 6 -0.000000298 -0.000001397 -0.000000747 24 6 -0.000000516 -0.000001256 -0.000000679 25 6 -0.000000404 -0.000000762 -0.000000589 26 6 -0.000000003 0.000000540 0.000000240 27 6 -0.000000183 0.000000381 0.000000036 28 6 -0.000000166 0.000000562 0.000000077 29 6 -0.000000078 0.000000952 0.000000360 30 6 0.000000128 0.000001138 0.000000562 31 6 0.000000148 0.000000972 0.000000496 32 1 0.000001040 -0.000001168 0.000000166 33 1 0.000000957 0.000000184 0.000000656 34 1 -0.000000121 -0.000000106 -0.000000158 35 1 -0.000000004 0.000001015 0.000000414 36 1 -0.000000014 0.000000287 0.000000094 37 1 0.000000102 -0.000000456 -0.000000159 38 1 -0.000000015 -0.000001209 -0.000000521 39 1 -0.000000692 -0.000001411 -0.000000971 40 1 -0.000000580 -0.000000658 -0.000000612 41 1 -0.000000300 0.000000073 -0.000000159 42 1 -0.000000083 0.000001105 0.000000397 43 1 0.000000271 0.000001445 0.000000754 44 1 0.000000661 0.000000477 0.000000572 45 1 0.000000533 0.000000062 0.000000362 46 1 -0.000000827 0.000000567 -0.000000271 47 1 -0.000000814 0.000001075 -0.000000051 48 1 -0.000000683 0.000001045 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002181 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 0.000000186 RMS 0.000000051 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 90 163 DE= 4.14D-11 DEPred=-5.59D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00289 0.00354 0.00386 0.00452 0.00753 Eigenvalues --- 0.00871 0.01040 0.01284 0.01596 0.01661 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02347 0.02355 0.02483 Eigenvalues --- 0.02525 0.02888 0.03144 0.03350 0.04396 Eigenvalues --- 0.04792 0.04853 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05993 0.06660 0.07100 0.07416 Eigenvalues --- 0.07736 0.08369 0.08533 0.09595 0.12769 Eigenvalues --- 0.15350 0.15445 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16110 0.16237 0.17313 0.17919 Eigenvalues --- 0.18892 0.19414 0.21395 0.22023 0.22065 Eigenvalues --- 0.22739 0.23039 0.23224 0.23396 0.23734 Eigenvalues --- 0.24123 0.24540 0.24796 0.24999 0.25036 Eigenvalues --- 0.25101 0.25329 0.25799 0.26568 0.27008 Eigenvalues --- 0.28332 0.29334 0.29485 0.30401 0.31075 Eigenvalues --- 0.33041 0.33384 0.33669 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34983 0.35160 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35626 0.35721 Eigenvalues --- 0.35924 0.36008 0.36115 0.36220 0.37402 Eigenvalues --- 0.38938 0.40565 0.41082 0.42756 0.43008 Eigenvalues --- 0.43418 0.45237 0.45971 0.46115 0.46697 Eigenvalues --- 0.47175 0.47326 0.47469 0.47887 0.48063 Eigenvalues --- 0.48614 0.48776 0.50014 0.51445 0.52556 Eigenvalues --- 0.52951 0.53351 0.54387 0.55908 0.59959 Eigenvalues --- 0.64935 0.66665 1.31005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.77960681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89297702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.125254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926471 6.673993 2 9 0 -1.988331 10.819601 2.821620 3 9 0 2.368707 9.374734 -0.053913 4 8 0 1.084361 8.418128 4.471004 5 7 0 1.125681 11.198097 5.088920 6 7 0 2.144324 10.918970 5.933759 7 7 0 2.700488 12.625127 4.565941 8 7 0 -0.492536 7.381473 6.490036 9 7 0 3.769641 4.254557 11.989573 10 6 0 3.060411 11.797978 5.581552 11 6 0 1.478404 12.214605 4.284371 12 6 0 -0.101736 10.427991 5.116293 13 6 0 -0.055008 9.191339 4.180186 14 6 0 -1.351357 8.339592 4.374186 15 6 0 -1.369551 7.118387 3.444120 16 6 0 -1.478635 7.879730 5.803598 17 6 0 -2.193950 7.228473 8.034314 18 6 0 -0.874662 7.012508 7.765520 19 6 0 2.985514 4.722255 11.278213 20 6 0 0.120909 6.429461 8.682173 21 6 0 -0.114448 6.371111 10.060134 22 6 0 0.818298 5.809795 10.914035 23 6 0 2.013886 5.301504 10.396968 24 6 0 2.264287 5.361334 9.023436 25 6 0 1.322271 5.921828 8.177751 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179544 9.294257 1.966897 28 6 0 1.284305 9.733453 0.659020 29 6 0 0.321853 10.524086 0.058195 30 6 0 -0.789951 10.885357 0.808460 31 6 0 -0.892054 10.445689 2.114854 32 1 0 4.019520 11.849495 6.077713 33 1 0 0.822127 12.620288 3.528112 34 1 0 0.911356 7.972171 5.323316 35 1 0 -2.207660 8.975375 4.141052 36 1 0 -2.744223 7.002634 8.934915 37 1 0 -1.027471 6.781920 10.475333 38 1 0 0.629011 5.770686 11.980294 39 1 0 3.191438 4.966994 8.624142 40 1 0 1.510894 5.962799 7.112270 41 1 0 1.954267 8.676522 2.399721 42 1 0 0.442381 10.846402 -0.968794 43 1 0 -1.578166 11.502459 0.394357 44 1 0 -0.929917 11.080881 4.842111 45 1 0 -0.239460 10.104769 6.147348 46 1 0 -0.487748 6.499154 3.616993 47 1 0 -2.260822 6.514972 3.627514 48 1 0 -1.377732 7.428450 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918415 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482496 3.870528 5.596292 2.848115 0.000000 6 N 5.978558 5.174372 6.187667 3.085026 1.352515 7 N 7.666071 5.318609 5.658460 4.507740 2.188592 8 N 2.551342 5.245513 7.415056 2.763648 4.375885 9 N 9.341926 12.661178 13.161473 9.004162 10.140132 10 C 7.255806 5.836459 6.173251 4.069580 2.084640 11 C 6.630206 4.012970 5.261008 3.821432 1.343503 12 C 4.118013 2.996352 5.826101 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994435 5.875241 2.438907 3.849365 15 C 3.697675 3.803864 5.594811 2.960660 5.057231 16 C 1.734486 4.218392 7.165717 2.938474 4.278410 17 C 1.718345 6.333298 9.531196 4.985959 5.954261 18 C 2.539999 6.338483 8.788804 4.082569 5.355811 19 C 8.187284 11.551222 12.265524 7.975710 9.148926 20 C 3.984752 7.620257 9.489280 4.755732 6.054827 21 C 4.699587 8.700379 10.838900 6.071721 7.039225 22 C 6.072200 9.922828 11.636513 6.956065 7.941048 23 C 6.758094 10.190831 11.222211 6.759764 7.983363 24 C 6.291533 9.291930 9.925550 5.608997 7.130543 25 C 4.977334 7.977243 8.987651 4.475275 6.117069 26 C 5.273790 2.369921 3.620821 2.360742 3.012520 27 C 6.427624 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836242 3.613973 2.350146 4.948672 5.138932 30 C 6.924440 2.343768 3.605938 4.797342 4.699978 31 C 5.611076 1.356890 4.059933 3.683567 3.671844 32 H 8.044478 6.910651 6.815164 4.792802 3.126712 33 H 6.809618 3.411786 5.075079 4.314622 2.133282 34 H 4.117645 4.772267 5.745054 0.977366 3.241524 35 H 2.847755 2.278196 6.220960 3.355115 4.117051 36 H 2.453566 7.246585 10.609804 6.048818 6.882569 37 H 4.423290 8.706633 11.363174 6.571832 7.290551 38 H 6.768763 10.780693 12.682186 7.975321 8.786041 39 H 7.115189 9.734079 9.767994 5.796435 7.455991 40 H 4.919348 7.364970 7.983190 3.631371 5.625894 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867835 4.502923 2.591051 5.991666 6.106266 43 H 7.360815 2.554630 4.506214 5.763783 5.426080 44 H 4.183482 2.295843 6.145153 3.359359 2.073678 45 H 3.538784 3.824919 6.766913 2.721652 2.044320 46 H 4.193422 4.642265 5.468441 2.623608 5.181678 47 H 3.433364 4.387887 6.569907 3.940017 5.961189 48 H 4.592868 3.471638 4.882133 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433774 0.000000 9 N 9.150352 11.239210 7.628149 0.000000 10 C 1.317543 1.358377 5.740583 9.923152 0.000000 11 C 2.200591 1.319582 5.666456 11.312925 2.087823 12 C 2.440102 3.603158 3.364694 10.017027 3.477428 13 C 3.301028 4.419554 2.966893 9.999314 4.297003 14 C 4.615760 5.900849 2.476366 10.045210 5.734271 15 C 5.743697 6.938868 3.180562 10.374853 6.789091 16 C 4.730725 6.443264 1.300711 8.885526 6.000410 17 C 6.070645 8.069016 2.302828 7.749366 7.382732 18 C 5.265934 7.383799 1.381671 6.857002 6.569264 19 C 8.226181 10.372619 6.488059 1.157424 9.084239 20 C 5.639475 7.872984 2.467409 5.383526 6.861159 21 C 6.543091 8.787647 3.729528 4.825835 7.719346 22 C 7.257077 9.502089 4.874446 3.505135 8.325910 23 C 7.175874 9.386573 5.086506 2.591364 8.153994 24 C 6.359860 8.533594 4.254309 3.505569 7.342395 25 C 5.539196 7.738143 2.876190 4.826945 6.655112 26 C 4.021801 4.375267 4.426475 11.336556 4.656883 27 C 4.393915 4.490322 5.187810 11.513523 4.782469 28 C 5.474300 5.062745 6.533737 12.828743 5.625668 29 C 6.164380 5.512898 7.204708 13.912297 6.295234 30 C 5.905911 5.415591 6.681763 13.775873 6.200047 31 C 4.901798 4.864579 5.356422 12.552752 5.428505 32 H 2.098323 2.151024 6.363323 9.627857 1.081073 33 H 3.229524 2.146008 6.160074 12.258451 3.146860 34 H 3.252149 5.042282 1.918612 8.150425 4.395671 35 H 5.092261 6.131161 3.316610 10.936797 6.147740 36 H 6.945684 8.963551 3.345303 7.701512 8.242218 37 H 6.913853 9.108329 4.065490 5.629633 8.112996 38 H 8.084652 10.307619 5.830561 3.487448 9.120519 39 H 6.615182 8.680843 4.894464 3.488267 7.479095 40 H 5.133591 7.230874 2.532497 5.639868 6.228436 41 H 4.189764 4.565177 4.939097 10.715158 4.592504 42 H 7.109649 6.236681 8.277315 14.914502 7.118049 43 H 6.699430 6.080244 7.437635 14.682648 6.964964 44 H 3.266323 3.954845 4.073398 10.943983 4.121131 45 H 2.528036 4.182863 2.756415 9.188551 3.751830 46 H 5.641806 6.970860 3.005476 9.657312 6.672815 47 H 6.642235 7.926489 3.474435 10.554620 7.748803 48 H 6.090228 6.952532 4.187042 11.338834 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976890 2.526361 1.506947 2.481668 17 C 7.239460 4.809275 4.825166 3.916770 4.664937 18 C 6.687087 4.391052 4.274781 3.672810 4.350933 19 C 10.359561 8.947390 8.921853 8.919594 9.277987 20 C 7.392656 5.362212 5.284582 4.937096 5.489380 21 C 8.369172 6.395311 6.521580 6.142871 6.775348 22 C 9.241741 7.469138 7.585659 7.340089 7.892955 23 C 9.243460 7.657823 7.619680 7.538484 7.942972 24 C 8.369210 6.821646 6.595843 6.599881 6.886275 25 C 7.401474 5.630792 5.344822 5.240322 5.575385 26 C 3.313423 2.515639 1.525462 2.537343 2.997909 27 C 3.740111 3.584093 2.536407 3.621034 3.662579 28 C 4.397381 4.719192 3.806082 4.763614 4.651699 29 C 4.696384 5.076713 4.348454 5.118537 5.091574 30 C 4.358244 4.386370 3.844265 4.417068 4.633865 31 C 3.668097 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221894 6.638354 7.639456 33 H 1.080373 2.860421 3.598924 4.874857 5.922958 34 H 4.404452 2.664632 1.930538 2.481072 3.076177 35 H 4.909197 2.737901 2.163812 1.091708 2.153264 36 H 8.162279 5.770415 5.884706 4.952553 5.661445 37 H 8.609384 6.547529 6.810276 6.305175 7.047566 38 H 10.073371 8.327004 8.544615 8.268858 8.869995 39 H 8.619511 7.278220 6.937813 7.076265 7.229367 40 H 6.861716 5.149994 4.633858 4.619387 4.804963 41 H 4.036878 3.830738 2.733548 3.865125 3.816586 42 H 5.526397 6.123676 5.431264 6.168390 6.054338 43 H 4.998197 5.062707 4.689753 5.088635 5.344592 44 H 2.719635 1.089644 2.184943 2.812690 4.224809 45 H 3.297446 1.089273 2.176718 2.737931 4.183662 46 H 6.080914 4.222873 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869688 6.254420 5.761671 10.287688 6.766972 27 C 4.877199 7.243030 6.561262 10.529260 7.377174 28 C 6.126729 8.530425 7.909932 11.864800 8.754476 29 C 6.576019 8.989372 8.553694 12.909110 9.548787 30 C 5.870219 8.219305 7.962839 12.722172 9.092856 31 C 4.531562 6.861882 6.611887 11.478692 7.764397 32 H 6.787038 7.986824 7.085065 8.883238 7.166531 33 H 5.739707 7.646846 7.230623 11.274893 8.085938 34 H 2.439523 4.188738 3.174141 7.094003 3.779773 35 H 2.120372 4.267241 4.332032 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742017 2.723896 4.581580 2.158338 38 H 6.858704 5.066065 4.644080 2.673056 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022185 2.686913 4.590047 2.148122 41 H 4.899599 7.145152 6.289959 9.773807 6.919516 42 H 7.639158 10.054632 9.629205 13.927020 10.618563 43 H 6.511064 8.775825 8.659597 13.610902 9.864586 44 H 3.387169 5.160328 5.010092 9.858302 6.122583 45 H 2.569926 3.956483 3.547399 8.105411 4.479185 46 H 2.769311 4.791217 4.198036 8.597395 5.102094 47 H 2.685093 4.464689 4.392275 9.448337 5.588339 48 H 3.436944 5.698713 5.407161 10.257743 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031432 9.070338 9.025226 7.924661 6.718126 27 C 8.701705 9.608499 9.365057 8.151030 7.068829 28 C 10.081805 10.989886 10.723903 9.488901 8.429783 29 C 10.838650 11.845685 11.705920 10.526281 9.386628 30 C 10.316404 11.422366 11.444667 10.359972 9.132608 31 C 8.962942 10.091700 10.173521 9.140113 7.882085 32 H 7.934864 8.373519 8.096587 7.338554 6.842700 33 H 9.088272 10.046626 10.107723 9.217962 8.169372 34 H 5.104224 5.995054 5.838662 4.726286 3.538439 35 H 6.797004 8.065397 8.393764 7.543028 6.170859 36 H 2.929276 4.246333 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055501 8.680453 7.413514 6.432215 42 H 11.915349 12.911637 12.743472 11.543395 10.425206 43 H 11.040854 12.198897 12.304751 11.266715 10.006857 44 H 7.076347 8.228539 8.539532 7.771720 6.543291 45 H 5.409781 6.502843 6.797661 6.086116 4.904950 46 H 6.455216 7.444985 7.325339 6.172354 4.940646 47 H 6.782789 7.941767 8.097601 7.136068 5.821944 48 H 7.837322 8.942432 8.944943 7.838044 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625072 5.611908 6.428162 7.187770 7.199000 33 H 3.166869 3.691561 4.096232 4.084687 3.606285 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308990 8.318700 9.600878 10.029836 9.215964 37 H 8.331231 9.142004 10.507895 11.150840 10.504429 38 H 10.045601 10.629523 12.012668 12.838443 12.368637 39 H 8.148570 8.190961 9.476258 10.606189 10.581274 40 H 5.904625 6.138670 7.477541 8.484051 8.322468 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319626 3.649010 4.727628 5.433284 5.217083 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194786 3.927237 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465174 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026275 4.983544 0.000000 35 H 2.828095 7.126639 4.779194 3.483164 0.000000 36 H 7.861196 8.797948 8.573822 5.229428 5.211596 37 H 9.129028 8.395922 9.261287 5.631964 6.806409 38 H 11.022532 9.126223 10.880888 7.017237 8.931431 39 H 9.437258 7.385043 9.495055 5.012516 8.081799 40 H 7.130542 6.482030 7.592282 2.756334 5.633063 41 H 3.363428 5.278319 4.255385 3.182952 4.521414 42 H 3.383810 7.965888 4.849025 6.933383 6.052601 43 H 2.132515 7.984676 4.102605 6.554029 4.562909 44 H 2.800506 5.158915 2.676943 3.644986 2.560716 45 H 4.099160 4.603023 3.783543 2.559566 3.028955 46 H 4.242054 7.415979 6.260347 2.653075 3.060131 47 H 4.428567 8.596704 6.840274 3.880965 2.513987 48 H 3.069158 7.887772 5.750820 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814522 10.098890 7.350824 5.456097 42 H 11.091098 12.233091 13.909587 11.582279 9.502363 43 H 9.723644 11.145081 13.113306 11.540831 9.239074 44 H 6.055977 7.086873 9.032280 8.286672 6.107859 45 H 4.864938 5.513052 7.318592 6.655998 4.598993 46 H 5.798747 6.885352 8.468921 6.399646 4.061921 47 H 5.351636 6.963120 8.869839 7.555771 5.164713 48 H 6.691871 8.110829 9.929623 8.105684 5.719925 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975349 4.514473 0.000000 45 H 4.571328 7.187100 6.069808 1.770076 0.000000 46 H 3.490862 6.386952 6.050409 4.763260 4.411893 47 H 4.893542 6.869836 5.982838 4.908572 4.829298 48 H 3.558075 5.131263 4.544439 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724519 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452666133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000015 0.000005 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000133 0.000000783 0.000000331 2 9 0.000000388 0.000001145 0.000000659 3 9 -0.000000350 0.000000362 -0.000000134 4 8 -0.000000116 -0.000000085 -0.000000119 5 7 0.000000725 -0.000000068 0.000000368 6 7 0.000000789 -0.000000587 0.000000232 7 7 0.000001105 -0.000000406 0.000000450 8 7 -0.000000310 0.000000090 -0.000000097 9 7 -0.000000505 -0.000002121 -0.000001183 10 6 0.000000973 -0.000000972 0.000000239 11 6 0.000000848 -0.000000227 0.000000530 12 6 0.000000534 0.000000113 0.000000361 13 6 -0.000000012 0.000000377 0.000000128 14 6 -0.000000183 0.000000659 0.000000139 15 6 -0.000000645 0.000000876 -0.000000045 16 6 0.000000122 0.000000411 0.000000172 17 6 -0.000000040 0.000000251 0.000000056 18 6 -0.000000129 -0.000000043 -0.000000143 19 6 -0.000000305 -0.000001874 -0.000000912 20 6 -0.000000252 -0.000000514 -0.000000333 21 6 -0.000000086 -0.000000670 -0.000000389 22 6 -0.000000230 -0.000001100 -0.000000531 23 6 -0.000000376 -0.000001345 -0.000000761 24 6 -0.000000479 -0.000001143 -0.000000882 25 6 -0.000000476 -0.000000746 -0.000000569 26 6 0.000000016 0.000000588 0.000000242 27 6 -0.000000161 0.000000362 0.000000009 28 6 -0.000000322 0.000000584 0.000000191 29 6 -0.000000042 0.000000978 0.000000338 30 6 0.000000158 0.000001148 0.000000518 31 6 0.000000137 0.000000943 0.000000522 32 1 0.000001052 -0.000001178 0.000000138 33 1 0.000000963 0.000000224 0.000000688 34 1 -0.000000196 -0.000000162 -0.000000125 35 1 -0.000000024 0.000000983 0.000000390 36 1 -0.000000037 0.000000280 0.000000109 37 1 0.000000075 -0.000000519 -0.000000138 38 1 -0.000000044 -0.000001260 -0.000000510 39 1 -0.000000637 -0.000001373 -0.000000968 40 1 -0.000000527 -0.000000611 -0.000000583 41 1 -0.000000332 0.000000067 -0.000000183 42 1 -0.000000094 0.000001104 0.000000400 43 1 0.000000265 0.000001456 0.000000749 44 1 0.000000663 0.000000479 0.000000581 45 1 0.000000534 0.000000063 0.000000356 46 1 -0.000000810 0.000000566 -0.000000256 47 1 -0.000000809 0.000001078 -0.000000042 48 1 -0.000000684 0.000001036 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002121 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 0.000000163 RMS 0.000000042 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -2.73D-11 DEPred=-1.13D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00289 0.00354 0.00386 0.00452 0.00753 Eigenvalues --- 0.00871 0.01040 0.01284 0.01596 0.01661 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02347 0.02355 0.02483 Eigenvalues --- 0.02525 0.02888 0.03144 0.03350 0.04396 Eigenvalues --- 0.04792 0.04853 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05993 0.06660 0.07100 0.07416 Eigenvalues --- 0.07736 0.08369 0.08533 0.09595 0.12769 Eigenvalues --- 0.15350 0.15445 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16110 0.16237 0.17313 0.17919 Eigenvalues --- 0.18892 0.19414 0.21395 0.22023 0.22065 Eigenvalues --- 0.22739 0.23039 0.23224 0.23396 0.23734 Eigenvalues --- 0.24123 0.24540 0.24796 0.24999 0.25036 Eigenvalues --- 0.25101 0.25329 0.25799 0.26568 0.27008 Eigenvalues --- 0.28332 0.29334 0.29485 0.30401 0.31075 Eigenvalues --- 0.33041 0.33384 0.33669 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34983 0.35160 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35626 0.35721 Eigenvalues --- 0.35924 0.36008 0.36115 0.36220 0.37402 Eigenvalues --- 0.38938 0.40565 0.41082 0.42756 0.43008 Eigenvalues --- 0.43418 0.45237 0.45971 0.46115 0.46697 Eigenvalues --- 0.47175 0.47326 0.47469 0.47887 0.48063 Eigenvalues --- 0.48614 0.48776 0.50014 0.51445 0.52556 Eigenvalues --- 0.52951 0.53351 0.54387 0.55908 0.59959 Eigenvalues --- 0.64935 0.66665 1.31005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.53201935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89297702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000020 0.000004 NO Predicted change in Energy=-1.152222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926454 6.673986 2 9 0 -1.988325 10.819612 2.821628 3 9 0 2.368696 9.374728 -0.053920 4 8 0 1.084359 8.418117 4.470998 5 7 0 1.125692 11.198088 5.088919 6 7 0 2.144341 10.918951 5.933747 7 7 0 2.700498 12.625117 4.565937 8 7 0 -0.492536 7.381476 6.490038 9 7 0 3.769645 4.254585 11.989585 10 6 0 3.060429 11.797958 5.581538 11 6 0 1.478411 12.214601 4.284374 12 6 0 -0.101727 10.427985 5.116295 13 6 0 -0.055008 9.191336 4.180185 14 6 0 -1.351360 8.339595 4.374187 15 6 0 -1.369564 7.118392 3.444117 16 6 0 -1.478636 7.879728 5.803597 17 6 0 -2.193957 7.228455 8.034308 18 6 0 -0.874665 7.012503 7.765518 19 6 0 2.985517 4.722277 11.278222 20 6 0 0.120906 6.429461 8.682174 21 6 0 -0.114464 6.371087 10.060131 22 6 0 0.818283 5.809779 10.914036 23 6 0 2.013887 5.301518 10.396975 24 6 0 2.264302 5.361372 9.023446 25 6 0 1.322284 5.921859 8.177758 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179539 9.294252 1.966893 28 6 0 1.284298 9.733451 0.659016 29 6 0 0.321850 10.524091 0.058196 30 6 0 -0.789951 10.885366 0.808466 31 6 0 -0.892052 10.445696 2.114859 32 1 0 4.019542 11.849468 6.077690 33 1 0 0.822128 12.620293 3.528126 34 1 0 0.911356 7.972165 5.323313 35 1 0 -2.207660 8.975383 4.141057 36 1 0 -2.744232 7.002609 8.934906 37 1 0 -1.027500 6.781872 10.475326 38 1 0 0.628985 5.770650 11.980292 39 1 0 3.191465 4.967056 8.624157 40 1 0 1.510919 5.962847 7.112280 41 1 0 1.954260 8.676511 2.399712 42 1 0 0.442376 10.846410 -0.968792 43 1 0 -1.578163 11.502474 0.394366 44 1 0 -0.929907 11.080878 4.842117 45 1 0 -0.239449 10.104762 6.147350 46 1 0 -0.487763 6.499154 3.616985 47 1 0 -2.260837 6.514982 3.627511 48 1 0 -1.377745 7.428459 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918422 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482512 3.870524 5.596293 2.848118 0.000000 6 N 5.978578 5.174368 6.187658 3.085023 1.352516 7 N 7.666087 5.318602 5.658462 4.507745 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375880 9 N 9.341927 12.661171 13.161480 9.004162 10.140115 10 C 7.255825 5.836453 6.173242 4.069579 2.084640 11 C 6.630220 4.012964 5.261016 3.821439 1.343503 12 C 4.118027 2.996351 5.826102 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697665 3.803864 5.594810 2.960660 5.057232 16 C 1.734487 4.218393 7.165717 2.938474 4.278412 17 C 1.718345 6.333302 9.531197 4.985963 5.954273 18 C 2.539999 6.338483 8.788806 4.082572 5.355813 19 C 8.187284 11.551216 12.265530 7.975710 9.148910 20 C 3.984752 7.620254 9.489284 4.755733 6.054823 21 C 4.699586 8.700382 10.838910 6.071731 7.039238 22 C 6.072199 9.922829 11.636524 6.956074 7.941056 23 C 6.758094 10.190826 11.222216 6.759764 7.983350 24 C 6.291534 9.291919 9.925548 5.608988 7.130512 25 C 4.977336 7.977233 8.987648 4.475264 6.117039 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654659 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836243 3.613972 2.350146 4.948673 5.138931 30 C 6.924444 2.343768 3.605938 4.797342 4.699975 31 C 5.611081 1.356890 4.059933 3.683567 3.671841 32 H 8.044499 6.910644 6.815150 4.792799 3.126712 33 H 6.809629 3.411780 5.075098 4.314633 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241522 35 H 2.847755 2.278197 6.220961 3.355115 4.117050 36 H 2.453566 7.246590 10.609806 6.048822 6.882584 37 H 4.423287 8.706642 11.363190 6.571850 7.290582 38 H 6.768761 10.780698 12.682201 7.975333 8.786058 39 H 7.115191 9.734063 9.767986 5.796418 7.455944 40 H 4.919351 7.364955 7.983179 3.631346 5.625846 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991666 6.106265 43 H 7.360818 2.554630 4.506214 5.763784 5.426077 44 H 4.183495 2.295841 6.145154 3.359359 2.073677 45 H 3.538802 3.824919 6.766914 2.721653 2.044321 46 H 4.193412 4.642266 5.468440 2.623609 5.181680 47 H 3.433347 4.387887 6.569906 3.940017 5.961190 48 H 4.592858 3.471637 4.882132 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433770 0.000000 9 N 9.150332 11.239192 7.628150 0.000000 10 C 1.317543 1.358377 5.740578 9.923131 0.000000 11 C 2.200591 1.319582 5.666452 11.312908 2.087823 12 C 2.440102 3.603158 3.364687 10.017012 3.477428 13 C 3.301025 4.419555 2.966891 9.999311 4.297000 14 C 4.615759 5.900849 2.476367 10.045213 5.734270 15 C 5.743695 6.938868 3.180570 10.374868 6.789089 16 C 4.730728 6.443267 1.300711 8.885526 6.000412 17 C 6.070663 8.069030 2.302828 7.749366 7.382750 18 C 5.265940 7.383803 1.381671 6.857002 6.569270 19 C 8.226163 10.372603 6.488059 1.157424 9.084222 20 C 5.639473 7.872982 2.467409 5.383526 6.861158 21 C 6.543112 8.787666 3.729530 4.825835 7.719369 22 C 7.257090 9.502101 4.874448 3.505135 8.325926 23 C 7.175860 9.386561 5.086506 2.591364 8.153981 24 C 6.359821 8.533560 4.254308 3.505570 7.342356 25 C 5.539160 7.738113 2.876188 4.826946 6.655076 26 C 4.021795 4.375265 4.426474 11.336554 4.656877 27 C 4.393907 4.490323 5.187811 11.513525 4.782462 28 C 5.474291 5.062744 6.533738 12.828746 5.625659 29 C 6.164372 5.512894 7.204709 13.912298 6.295225 30 C 5.905904 5.415584 6.681763 13.775871 6.200037 31 C 4.901791 4.864573 5.356421 12.552749 5.428497 32 H 2.098323 2.151024 6.363319 9.627835 1.081073 33 H 3.229524 2.146008 6.160070 12.258435 3.146860 34 H 3.252142 5.042282 1.918612 8.150424 4.395667 35 H 5.092260 6.131158 3.316609 10.936796 6.147737 36 H 6.945706 8.963569 3.345303 7.701513 8.242241 37 H 6.913895 9.108368 4.065493 5.629633 8.113041 38 H 8.084678 10.307645 5.830563 3.487448 9.120549 39 H 6.615121 8.680789 4.894462 3.488268 7.479032 40 H 5.133530 7.230823 2.532494 5.639868 6.228376 41 H 4.189757 4.565181 4.939098 10.715163 4.592499 42 H 7.109641 6.236677 8.277316 14.914504 7.118038 43 H 6.699423 6.080236 7.437635 14.682645 6.964954 44 H 3.266325 3.954844 4.073390 10.943965 4.121132 45 H 2.528040 4.182863 2.756405 9.188532 3.751832 46 H 5.641804 6.970863 3.005486 9.657331 6.672814 47 H 6.642233 7.926490 3.474444 10.554639 7.748802 48 H 6.090224 6.952531 4.187049 11.338849 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506948 2.481668 17 C 7.239471 4.809284 4.825170 3.916770 4.664932 18 C 6.687088 4.391052 4.274782 3.672811 4.350936 19 C 10.359546 8.947376 8.921850 8.919596 9.278001 20 C 7.392652 5.362206 5.284582 4.937098 5.489387 21 C 8.369186 6.395319 6.521587 6.142874 6.775352 22 C 9.241749 7.469140 7.585665 7.340092 7.892961 23 C 9.243448 7.657811 7.619677 7.538486 7.942985 24 C 8.369180 6.821620 6.595832 6.599881 6.886292 25 C 7.401447 5.630767 5.344811 5.240322 5.575401 26 C 3.313426 2.515639 1.525462 2.537343 2.997909 27 C 3.740118 3.584094 2.536407 3.621033 3.662578 28 C 4.397386 4.719192 3.806082 4.763614 4.651698 29 C 4.696386 5.076713 4.348454 5.118538 5.091573 30 C 4.358242 4.386370 3.844265 4.417069 4.633864 31 C 3.668095 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638352 7.639453 33 H 1.080373 2.860420 3.598930 4.874859 5.922962 34 H 4.404453 2.664629 1.930538 2.481073 3.076182 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162292 5.770426 5.884711 4.952553 5.661438 37 H 8.609414 6.547550 6.810291 6.305179 7.047564 38 H 10.073389 8.327014 8.544624 8.268862 8.869999 39 H 8.619465 7.278184 6.937796 7.076265 7.229388 40 H 6.861671 5.149955 4.633837 4.619385 4.804985 41 H 4.036888 3.830740 2.733548 3.865124 3.816585 42 H 5.526398 6.123676 5.431264 6.168390 6.054337 43 H 4.998193 5.062706 4.689753 5.088636 5.344592 44 H 2.719633 1.089644 2.184942 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737931 4.183662 46 H 6.080919 4.222874 2.784298 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254423 5.761672 10.287686 6.766973 27 C 4.877200 7.243032 6.561264 10.529263 7.377176 28 C 6.126729 8.530427 7.909934 11.864803 8.754478 29 C 6.576020 8.989374 8.553696 12.909111 9.548789 30 C 5.870220 8.219308 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478689 7.764397 32 H 6.787041 7.986844 7.085073 8.883220 7.166531 33 H 5.739708 7.646853 7.230623 11.274880 8.085934 34 H 2.439524 4.188742 3.174143 7.094002 3.779774 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784775 4.022188 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773812 6.919519 42 H 7.639159 10.054633 9.629206 13.927022 10.618565 43 H 6.511065 8.775827 8.659597 13.610899 9.864586 44 H 3.387169 5.160336 5.010090 9.858286 6.122575 45 H 2.569928 3.956495 3.547398 8.105393 4.479177 46 H 2.769311 4.791212 4.198041 8.597414 5.102105 47 H 2.685092 4.464681 4.392278 9.448355 5.588348 48 H 3.436944 5.698708 5.407164 10.257757 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031440 9.070344 9.025225 7.924652 6.718117 27 C 8.701715 9.608508 9.365060 8.151025 7.068823 28 C 10.081815 10.989895 10.723906 9.488897 8.429778 29 C 10.838658 11.845693 11.705921 10.526276 9.386623 30 C 10.316410 11.422370 11.444665 10.359965 9.132601 31 C 8.962948 10.091704 10.173519 9.140104 7.882077 32 H 7.934891 8.373538 8.096575 7.338511 6.842663 33 H 9.088282 10.046631 10.107712 9.217936 8.169349 34 H 5.104234 5.995061 5.838662 4.726277 3.538428 35 H 6.797004 8.065396 8.393762 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055512 8.680458 7.413510 6.432210 42 H 11.915357 12.911644 12.743474 11.543391 10.425201 43 H 11.040858 12.198901 12.304749 11.266707 10.006850 44 H 7.076351 8.228539 8.539518 7.771694 6.543267 45 H 5.409788 6.502843 6.797645 6.086086 4.904920 46 H 6.455221 7.444994 7.325356 6.172376 4.940667 47 H 6.782789 7.941772 8.097617 7.136092 5.821967 48 H 7.837326 8.942439 8.944955 7.838061 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611898 6.428149 7.187757 7.198988 33 H 3.166878 3.691577 4.096248 4.084698 3.606289 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989294 5.046451 4.094399 36 H 7.308994 8.318702 9.600880 10.029839 9.215967 37 H 8.331245 9.142019 10.507910 11.150854 10.504441 38 H 10.045611 10.629536 12.012681 12.838454 12.368645 39 H 8.148556 8.190949 9.476248 10.606178 10.581262 40 H 5.904608 6.138654 7.477528 8.484039 8.322455 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319626 3.649010 4.727627 5.433283 5.217083 47 H 4.007774 4.724213 5.633692 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465165 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026270 4.983548 0.000000 35 H 2.828096 7.126637 4.779192 3.483164 0.000000 36 H 7.861199 8.797975 8.573830 5.229432 5.211596 37 H 9.129040 8.395973 9.261311 5.631980 6.806411 38 H 11.022539 9.126260 10.880902 7.017248 8.931431 39 H 9.437244 7.384972 9.495016 5.012500 8.081796 40 H 7.130527 6.481965 7.592245 2.756308 5.633060 41 H 3.363428 5.278310 4.255403 3.182954 4.521415 42 H 3.383810 7.965874 4.849036 6.933384 6.052602 43 H 2.132516 7.984664 4.102605 6.554029 4.562910 44 H 2.800505 5.158916 2.676938 3.644982 2.560713 45 H 4.099160 4.603026 3.783540 2.559562 3.028954 46 H 4.242054 7.415977 6.260355 2.653082 3.060131 47 H 4.428567 8.596702 6.840276 3.880971 2.513987 48 H 3.069157 7.887767 5.750825 3.754148 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814539 10.098905 7.350813 5.456081 42 H 11.091100 12.233105 13.909599 11.582270 9.502352 43 H 9.723647 11.145091 13.113313 11.540819 9.239061 44 H 6.055986 7.086891 9.032286 8.286637 6.107824 45 H 4.864952 5.513075 7.318600 6.655957 4.598949 46 H 5.798741 6.885353 8.468928 6.399673 4.061950 47 H 5.351625 6.963112 8.869839 7.555802 5.164747 48 H 6.691865 8.110828 9.929627 8.105705 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490862 6.386951 6.050409 4.763258 4.411894 47 H 4.893541 6.869835 5.982838 4.908569 4.829298 48 H 3.558075 5.131262 4.544438 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453367332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1363 251. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000189 0.000000725 0.000000264 2 9 0.000000287 0.000001159 0.000000700 3 9 -0.000000458 0.000000403 -0.000000051 4 8 -0.000000203 -0.000000002 -0.000000138 5 7 0.000000663 -0.000000347 0.000000404 6 7 0.000000753 -0.000000644 0.000000232 7 7 0.000001088 -0.000000654 0.000000476 8 7 -0.000000077 -0.000000020 -0.000000236 9 7 -0.000000486 -0.000002158 -0.000001184 10 6 0.000000953 -0.000000626 0.000000185 11 6 0.000001061 0.000000038 0.000000505 12 6 0.000000479 0.000000276 0.000000399 13 6 0.000000136 0.000000235 0.000000223 14 6 -0.000000186 0.000000662 0.000000216 15 6 -0.000000673 0.000000832 -0.000000057 16 6 -0.000000506 0.000000635 -0.000000060 17 6 -0.000000081 0.000000340 0.000000061 18 6 -0.000000322 -0.000000115 0.000000156 19 6 -0.000000350 -0.000001827 -0.000000919 20 6 -0.000000190 -0.000000501 -0.000000404 21 6 -0.000000054 -0.000000694 -0.000000233 22 6 -0.000000151 -0.000001077 -0.000000519 23 6 -0.000000428 -0.000001327 -0.000000813 24 6 -0.000000511 -0.000001217 -0.000000814 25 6 -0.000000378 -0.000000800 -0.000000573 26 6 0.000000002 0.000000565 0.000000220 27 6 -0.000000249 0.000000385 0.000000102 28 6 -0.000000115 0.000000563 -0.000000016 29 6 -0.000000082 0.000000951 0.000000385 30 6 0.000000095 0.000001151 0.000000590 31 6 0.000000271 0.000000913 0.000000404 32 1 0.000001015 -0.000001197 0.000000160 33 1 0.000000953 0.000000179 0.000000645 34 1 -0.000000158 -0.000000112 -0.000000205 35 1 -0.000000001 0.000000946 0.000000392 36 1 -0.000000014 0.000000291 0.000000085 37 1 0.000000095 -0.000000456 -0.000000147 38 1 -0.000000009 -0.000001216 -0.000000539 39 1 -0.000000668 -0.000001420 -0.000000967 40 1 -0.000000557 -0.000000660 -0.000000609 41 1 -0.000000307 0.000000069 -0.000000143 42 1 -0.000000077 0.000001102 0.000000391 43 1 0.000000264 0.000001444 0.000000752 44 1 0.000000694 0.000000464 0.000000636 45 1 0.000000545 0.000000047 0.000000338 46 1 -0.000000793 0.000000566 -0.000000259 47 1 -0.000000781 0.000001089 -0.000000050 48 1 -0.000000678 0.000001036 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 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 0.000000249 RMS 0.000000056 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= 2.77D-11 DEPred=-1.15D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00289 0.00354 0.00386 0.00452 0.00753 Eigenvalues --- 0.00871 0.01040 0.01284 0.01596 0.01661 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02347 0.02355 0.02483 Eigenvalues --- 0.02525 0.02888 0.03144 0.03350 0.04396 Eigenvalues --- 0.04792 0.04853 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05993 0.06660 0.07100 0.07416 Eigenvalues --- 0.07736 0.08369 0.08533 0.09595 0.12769 Eigenvalues --- 0.15350 0.15445 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16110 0.16237 0.17313 0.17919 Eigenvalues --- 0.18892 0.19414 0.21395 0.22023 0.22065 Eigenvalues --- 0.22739 0.23039 0.23224 0.23396 0.23734 Eigenvalues --- 0.24123 0.24540 0.24796 0.24999 0.25036 Eigenvalues --- 0.25101 0.25329 0.25799 0.26568 0.27008 Eigenvalues --- 0.28332 0.29334 0.29485 0.30401 0.31075 Eigenvalues --- 0.33041 0.33384 0.33669 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34983 0.35160 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35626 0.35721 Eigenvalues --- 0.35924 0.36008 0.36115 0.36220 0.37402 Eigenvalues --- 0.38938 0.40565 0.41082 0.42756 0.43008 Eigenvalues --- 0.43418 0.45237 0.45971 0.46115 0.46697 Eigenvalues --- 0.47175 0.47326 0.47469 0.47887 0.48063 Eigenvalues --- 0.48614 0.48776 0.50014 0.51445 0.52556 Eigenvalues --- 0.52951 0.53351 0.54387 0.55908 0.59959 Eigenvalues --- 0.64935 0.66665 1.31005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.75968028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89297700D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27261 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 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D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.777753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926492 6.674001 2 9 0 -1.988332 10.819595 2.821615 3 9 0 2.368714 9.374735 -0.053909 4 8 0 1.084365 8.418131 4.471007 5 7 0 1.125676 11.198105 5.088917 6 7 0 2.144324 10.918980 5.933750 7 7 0 2.700472 12.625145 4.565936 8 7 0 -0.492535 7.381470 6.490037 9 7 0 3.769634 4.254532 11.989567 10 6 0 3.060404 11.797994 5.581543 11 6 0 1.478390 12.214618 4.284370 12 6 0 -0.101738 10.427993 5.116292 13 6 0 -0.055006 9.191340 4.180187 14 6 0 -1.351354 8.339590 4.374187 15 6 0 -1.369543 7.118382 3.444125 16 6 0 -1.478632 7.879733 5.803600 17 6 0 -2.193946 7.228491 8.034322 18 6 0 -0.874660 7.012513 7.765523 19 6 0 2.985508 4.722235 11.278208 20 6 0 0.120908 6.429460 8.682175 21 6 0 -0.114444 6.371113 10.060136 22 6 0 0.818300 5.809792 10.914036 23 6 0 2.013882 5.301491 10.396966 24 6 0 2.264279 5.361317 9.023433 25 6 0 1.322266 5.921818 8.177750 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179548 9.294257 1.966899 28 6 0 1.284309 9.733452 0.659021 29 6 0 0.321857 10.524081 0.058194 30 6 0 -0.789950 10.885350 0.808457 31 6 0 -0.892053 10.445685 2.114852 32 1 0 4.019514 11.849515 6.077700 33 1 0 0.822107 12.620301 3.528116 34 1 0 0.911359 7.972173 5.323318 35 1 0 -2.207658 8.975371 4.141049 36 1 0 -2.744218 7.002660 8.934926 37 1 0 -1.027464 6.781929 10.475337 38 1 0 0.629015 5.770685 11.980295 39 1 0 3.191426 4.966969 8.624137 40 1 0 1.510886 5.962786 7.112268 41 1 0 1.954273 8.676525 2.399725 42 1 0 0.442385 10.846397 -0.968795 43 1 0 -1.578165 11.502450 0.394352 44 1 0 -0.929922 11.080878 4.842110 45 1 0 -0.239459 10.104772 6.147348 46 1 0 -0.487739 6.499152 3.617002 47 1 0 -2.260813 6.514965 3.627518 48 1 0 -1.377722 7.428442 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918407 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647494 4.234263 4.799949 0.000000 5 N 5.482482 3.870525 5.596291 2.848117 0.000000 6 N 5.978549 5.174370 6.187658 3.085025 1.352515 7 N 7.666057 5.318604 5.658463 4.507747 2.188592 8 N 2.551342 5.245515 7.415058 2.763650 4.375893 9 N 9.341927 12.661183 13.161473 9.004164 10.140152 10 C 7.255795 5.836455 6.173244 4.069582 2.084640 11 C 6.630190 4.012966 5.261015 3.821440 1.343504 12 C 4.117998 2.996352 5.826101 2.421317 1.449264 13 C 4.045234 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697684 3.803866 5.594813 2.960658 5.057232 16 C 1.734486 4.218390 7.165718 2.938474 4.278409 17 C 1.718345 6.333294 9.531196 4.985958 5.954253 18 C 2.539999 6.338483 8.788805 4.082570 5.355814 19 C 8.187284 11.551227 12.265524 7.975712 9.148945 20 C 3.984752 7.620259 9.489280 4.755733 6.054836 21 C 4.699588 8.700381 10.838899 6.071721 7.039231 22 C 6.072200 9.922831 11.636513 6.956066 7.941059 23 C 6.758094 10.190835 11.222211 6.759766 7.983380 24 C 6.291533 9.291934 9.925551 5.609001 7.130563 25 C 4.977334 7.977246 8.987653 4.475279 6.117086 26 C 5.273786 2.369921 3.620821 2.360742 3.012519 27 C 6.427623 3.618378 2.346115 2.654658 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836239 3.613972 2.350146 4.948672 5.138930 30 C 6.924436 2.343768 3.605938 4.797342 4.699975 31 C 5.611071 1.356890 4.059932 3.683567 3.671842 32 H 8.044469 6.910646 6.815153 4.792803 3.126712 33 H 6.809600 3.411781 5.075095 4.314632 2.133282 34 H 4.117642 4.772267 5.745054 0.977366 3.241529 35 H 2.847754 2.278195 6.220960 3.355115 4.117051 36 H 2.453566 7.246580 10.609805 6.048816 6.882558 37 H 4.423290 8.706634 11.363173 6.571831 7.290551 38 H 6.768763 10.780697 12.682185 7.975320 8.786049 39 H 7.115189 9.734083 9.767996 5.796440 7.456015 40 H 4.919347 7.364973 7.983193 3.631378 5.625914 41 H 6.569713 4.507202 2.584488 2.261353 3.778451 42 H 8.867834 4.502923 2.591051 5.991666 6.106264 43 H 7.360810 2.554630 4.506214 5.763784 5.426077 44 H 4.183463 2.295844 6.145155 3.359359 2.073677 45 H 3.538769 3.824921 6.766912 2.721651 2.044320 46 H 4.193431 4.642267 5.468444 2.623607 5.181678 47 H 3.433378 4.387888 6.569909 3.940016 5.961189 48 H 4.592876 3.471641 4.882135 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447072 6.433785 0.000000 9 N 9.150378 11.239242 7.628149 0.000000 10 C 1.317543 1.358377 5.740594 9.923185 0.000000 11 C 2.200591 1.319582 5.666465 11.312950 2.087823 12 C 2.440102 3.603158 3.364699 10.017038 3.477428 13 C 3.301026 4.419557 2.966895 9.999318 4.297002 14 C 4.615761 5.900851 2.476365 10.045209 5.734272 15 C 5.743695 6.938871 3.180556 10.374842 6.789091 16 C 4.730726 6.443265 1.300711 8.885526 6.000411 17 C 6.070641 8.069008 2.302828 7.749366 7.382728 18 C 5.265941 7.383804 1.381671 6.857002 6.569271 19 C 8.226206 10.372648 6.488058 1.157424 9.084270 20 C 5.639489 7.872997 2.467409 5.383526 6.861175 21 C 6.543102 8.787656 3.729529 4.825835 7.719359 22 C 7.257092 9.502104 4.874447 3.505135 8.325928 23 C 7.175896 9.386598 5.086505 2.591364 8.154021 24 C 6.359885 8.533624 4.254309 3.505569 7.342427 25 C 5.539218 7.738168 2.876189 4.826946 6.655138 26 C 4.021796 4.375268 4.426476 11.336559 4.656879 27 C 4.393907 4.490325 5.187812 11.513524 4.782465 28 C 5.474292 5.062746 6.533738 12.828744 5.625662 29 C 6.164373 5.512896 7.204709 13.912299 6.295227 30 C 5.905905 5.415587 6.681764 13.775876 6.200040 31 C 4.901793 4.864576 5.356423 12.552756 5.428499 32 H 2.098323 2.151024 6.363335 9.627896 1.081073 33 H 3.229524 2.146008 6.160081 12.258473 3.146860 34 H 3.252154 5.042292 1.918614 8.150427 4.395678 35 H 5.092262 6.131160 3.316611 10.936798 6.147740 36 H 6.945678 8.963540 3.345303 7.701513 8.242211 37 H 6.913858 9.108331 4.065491 5.629633 8.113002 38 H 8.084665 10.307632 5.830561 3.487448 9.120534 39 H 6.615212 8.680880 4.894463 3.488267 7.479134 40 H 5.133616 7.230903 2.532496 5.639868 6.228466 41 H 4.189757 4.565182 4.939098 10.715159 4.592501 42 H 7.109641 6.236679 8.277316 14.914504 7.118040 43 H 6.699425 6.080238 7.437637 14.682652 6.964957 44 H 3.266324 3.954844 4.073400 10.943992 4.121131 45 H 2.528038 4.182862 2.756421 9.188562 3.751831 46 H 5.641804 6.970865 3.005468 9.657297 6.672815 47 H 6.642234 7.926492 3.474428 10.554606 7.748804 48 H 6.090225 6.952534 4.187037 11.338823 6.994675 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462899 2.976887 2.526360 1.506947 2.481669 17 C 7.239451 4.809266 4.825163 3.916770 4.664941 18 C 6.687089 4.391052 4.274781 3.672810 4.350931 19 C 10.359584 8.947400 8.921857 8.919593 9.277977 20 C 7.392665 5.362216 5.284584 4.937096 5.489374 21 C 8.369178 6.395313 6.521581 6.142871 6.775344 22 C 9.241752 7.469142 7.585661 7.340089 7.892948 23 C 9.243479 7.657832 7.619683 7.538483 7.942963 24 C 8.369234 6.821656 6.595847 6.599879 6.886263 25 C 7.401494 5.630801 5.344826 5.240320 5.575375 26 C 3.313426 2.515639 1.525462 2.537343 2.997910 27 C 3.740118 3.584093 2.536407 3.621034 3.662581 28 C 4.397386 4.719192 3.806082 4.763615 4.651702 29 C 4.696386 5.076713 4.348454 5.118538 5.091576 30 C 4.358243 4.386371 3.844265 4.417069 4.633867 31 C 3.668096 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221893 6.638354 7.639455 33 H 1.080373 2.860420 3.598930 4.874858 5.922963 34 H 4.404461 2.664634 1.930539 2.481071 3.076173 35 H 4.909196 2.737902 2.163812 1.091708 2.153264 36 H 8.162266 5.770404 5.884702 4.952554 5.661450 37 H 8.609383 6.547528 6.810275 6.305176 7.047565 38 H 10.073380 8.327008 8.544616 8.268858 8.869990 39 H 8.619541 7.278234 6.937818 7.076263 7.229353 40 H 6.861740 5.150005 4.633863 4.619384 4.804951 41 H 4.036887 3.830738 2.733548 3.865125 3.816587 42 H 5.526398 6.123676 5.431264 6.168390 6.054341 43 H 4.998194 5.062708 4.689753 5.088635 5.344594 44 H 2.719633 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183662 46 H 6.080920 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973032 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287691 6.766973 27 C 4.877200 7.243029 6.561263 10.529262 7.377175 28 C 6.126729 8.530425 7.909932 11.864801 8.754477 29 C 6.576019 8.989371 8.553694 12.909112 9.548788 30 C 5.870219 8.219303 7.962839 12.722176 9.092857 31 C 4.531561 6.861879 6.611887 11.478696 7.764399 32 H 6.787040 7.986822 7.085074 8.883275 7.166549 33 H 5.739704 7.646834 7.230623 11.274913 8.085945 34 H 2.439523 4.188737 3.174141 7.094005 3.779774 35 H 2.120371 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820151 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022185 2.686913 4.590047 2.148122 41 H 4.899600 7.145152 6.289959 9.773808 6.919516 42 H 7.639158 10.054631 9.629205 13.927021 10.618564 43 H 6.511063 8.775822 8.659597 13.610906 9.864588 44 H 3.387163 5.160316 5.010089 9.858311 6.122584 45 H 2.569924 3.956473 3.547398 8.105421 4.479189 46 H 2.769311 4.791220 4.198033 8.597381 5.102086 47 H 2.685094 4.464695 4.392273 9.448324 5.588332 48 H 3.436944 5.698716 5.407159 10.257732 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031433 9.070340 9.025228 7.924664 6.718129 27 C 8.701705 9.608499 9.365058 8.151032 7.068832 28 C 10.081805 10.989886 10.723904 9.488903 8.429785 29 C 10.838651 11.845686 11.705922 10.526283 9.386630 30 C 10.316405 11.422367 11.444669 10.359975 9.132611 31 C 8.962943 10.091702 10.173524 9.140116 7.882088 32 H 7.934879 8.373541 8.096619 7.338590 6.842730 33 H 9.088276 10.046634 10.107739 9.217983 8.169389 34 H 5.104225 5.995054 5.838664 4.726289 3.538443 35 H 6.797006 8.065399 8.393764 7.543028 6.170858 36 H 2.929276 4.246333 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055501 8.680454 7.413516 6.432217 42 H 11.915349 12.911637 12.743473 11.543397 10.425207 43 H 11.040855 12.198899 12.304754 11.266718 10.006859 44 H 7.076347 8.228543 8.539539 7.771728 6.543298 45 H 5.409783 6.502848 6.797669 6.086127 4.904959 46 H 6.455209 7.444975 7.325327 6.172339 4.940633 47 H 6.782784 7.941759 8.097589 7.136053 5.821931 48 H 7.837318 8.942426 8.944933 7.838033 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625066 5.611901 6.428153 7.187760 7.198991 33 H 3.166877 3.691575 4.096246 4.084697 3.606289 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308987 8.318699 9.600877 10.029835 9.215961 37 H 8.331231 9.142003 10.507894 11.150840 10.504430 38 H 10.045602 10.629523 12.012668 12.838443 12.368639 39 H 8.148574 8.190964 9.476261 10.606191 10.581278 40 H 5.904628 6.138673 7.477544 8.484054 8.322471 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921038 4.976226 4.040814 45 H 3.461033 4.488504 5.708018 6.129330 5.423660 46 H 3.319628 3.649013 4.727631 5.433287 5.217086 47 H 4.007775 4.724215 5.633695 5.956783 5.404702 48 H 2.671910 3.194787 3.927239 4.236249 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465168 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026282 4.983554 0.000000 35 H 2.828094 7.126640 4.779192 3.483163 0.000000 36 H 7.861192 8.797944 8.573805 5.229426 5.211596 37 H 9.129028 8.395929 9.261283 5.631963 6.806412 38 H 11.022534 9.126243 10.880894 7.017237 8.931433 39 H 9.437262 7.385087 9.495082 5.012520 8.081798 40 H 7.130545 6.482062 7.592303 2.756340 5.633061 41 H 3.363428 5.278313 4.255401 3.182952 4.521414 42 H 3.383810 7.965877 4.849035 6.933382 6.052601 43 H 2.132515 7.984667 4.102606 6.554029 4.562908 44 H 2.800508 5.158915 2.676940 3.644986 2.560714 45 H 4.099161 4.603025 3.783541 2.559567 3.028958 46 H 4.242057 7.415979 6.260356 2.653069 3.060131 47 H 4.428569 8.596704 6.840277 3.880961 2.513987 48 H 3.069161 7.887770 5.750827 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814520 10.098889 7.350827 5.456101 42 H 11.091097 12.233091 13.909588 11.582281 9.502365 43 H 9.723640 11.145082 13.113308 11.540835 9.239075 44 H 6.055961 7.086870 9.032283 8.286683 6.107867 45 H 4.864926 5.513051 7.318595 6.656010 4.599003 46 H 5.798753 6.885349 8.468913 6.399628 4.061905 47 H 5.351644 6.963120 8.869833 7.555753 5.164697 48 H 6.691876 8.110828 9.929617 8.105671 5.719912 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479368 5.975352 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490864 6.386955 6.050412 4.763258 4.411891 47 H 4.893543 6.869838 5.982840 4.908570 4.829298 48 H 3.558075 5.131266 4.544442 4.417572 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450498208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000014 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1485. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000201 0.000000762 0.000000319 2 9 0.000000422 0.000001132 0.000000664 3 9 -0.000000346 0.000000357 -0.000000133 4 8 -0.000000080 -0.000000060 -0.000000119 5 7 0.000000779 0.000000028 0.000000380 6 7 0.000000782 -0.000000615 0.000000194 7 7 0.000001091 -0.000000453 0.000000486 8 7 -0.000000266 0.000000152 -0.000000072 9 7 -0.000000482 -0.000002130 -0.000001168 10 6 0.000000989 -0.000000932 0.000000252 11 6 0.000000825 -0.000000285 0.000000485 12 6 0.000000557 0.000000123 0.000000370 13 6 -0.000000084 0.000000403 0.000000097 14 6 -0.000000168 0.000000717 0.000000146 15 6 -0.000000644 0.000000877 -0.000000022 16 6 0.000000140 0.000000283 0.000000277 17 6 -0.000000085 0.000000243 0.000000036 18 6 -0.000000078 -0.000000014 -0.000000280 19 6 -0.000000400 -0.000001823 -0.000000978 20 6 -0.000000234 -0.000000515 -0.000000292 21 6 -0.000000113 -0.000000675 -0.000000426 22 6 -0.000000162 -0.000001117 -0.000000549 23 6 -0.000000322 -0.000001367 -0.000000774 24 6 -0.000000471 -0.000001172 -0.000000776 25 6 -0.000000499 -0.000000722 -0.000000575 26 6 0.000000024 0.000000556 0.000000242 27 6 -0.000000128 0.000000356 -0.000000026 28 6 -0.000000339 0.000000585 0.000000218 29 6 -0.000000016 0.000000954 0.000000323 30 6 0.000000164 0.000001147 0.000000522 31 6 0.000000042 0.000000984 0.000000558 32 1 0.000001059 -0.000001179 0.000000145 33 1 0.000000962 0.000000224 0.000000684 34 1 -0.000000204 -0.000000190 -0.000000103 35 1 -0.000000037 0.000000999 0.000000366 36 1 -0.000000046 0.000000280 0.000000109 37 1 0.000000084 -0.000000525 -0.000000150 38 1 -0.000000041 -0.000001266 -0.000000497 39 1 -0.000000651 -0.000001359 -0.000000959 40 1 -0.000000540 -0.000000608 -0.000000581 41 1 -0.000000328 0.000000067 -0.000000188 42 1 -0.000000096 0.000001106 0.000000402 43 1 0.000000270 0.000001459 0.000000755 44 1 0.000000646 0.000000494 0.000000567 45 1 0.000000540 0.000000037 0.000000365 46 1 -0.000000813 0.000000562 -0.000000256 47 1 -0.000000819 0.000001071 -0.000000043 48 1 -0.000000685 0.000001044 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 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 0.000000262 RMS 0.000000057 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.18D-12 DEPred=-1.78D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00289 0.00354 0.00386 0.00452 0.00753 Eigenvalues --- 0.00871 0.01040 0.01284 0.01596 0.01661 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02178 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02307 0.02347 0.02355 0.02483 Eigenvalues --- 0.02525 0.02888 0.03144 0.03350 0.04396 Eigenvalues --- 0.04792 0.04853 0.05213 0.05439 0.05544 Eigenvalues --- 0.05613 0.05993 0.06660 0.07100 0.07416 Eigenvalues --- 0.07736 0.08369 0.08533 0.09595 0.12769 Eigenvalues --- 0.15350 0.15445 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16024 0.16110 0.16237 0.17313 0.17919 Eigenvalues --- 0.18892 0.19414 0.21395 0.22023 0.22065 Eigenvalues --- 0.22739 0.23039 0.23224 0.23396 0.23734 Eigenvalues --- 0.24123 0.24540 0.24796 0.24999 0.25036 Eigenvalues --- 0.25101 0.25329 0.25799 0.26568 0.27008 Eigenvalues --- 0.28332 0.29334 0.29485 0.30401 0.31075 Eigenvalues --- 0.33041 0.33384 0.33669 0.34524 0.34659 Eigenvalues --- 0.34699 0.34910 0.34983 0.35160 0.35488 Eigenvalues --- 0.35536 0.35572 0.35601 0.35626 0.35721 Eigenvalues --- 0.35924 0.36008 0.36115 0.36220 0.37402 Eigenvalues --- 0.38938 0.40565 0.41082 0.42756 0.43008 Eigenvalues --- 0.43418 0.45237 0.45971 0.46115 0.46697 Eigenvalues --- 0.47175 0.47326 0.47469 0.47887 0.48063 Eigenvalues --- 0.48614 0.48776 0.50014 0.51445 0.52556 Eigenvalues --- 0.52951 0.53351 0.54387 0.55908 0.59959 Eigenvalues --- 0.64935 0.66665 1.31005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-7.65509686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89297703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.018651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926453 6.673986 2 9 0 -1.988324 10.819612 2.821629 3 9 0 2.368696 9.374728 -0.053920 4 8 0 1.084359 8.418116 4.470998 5 7 0 1.125692 11.198089 5.088918 6 7 0 2.144344 10.918950 5.933743 7 7 0 2.700497 12.625118 4.565934 8 7 0 -0.492536 7.381477 6.490038 9 7 0 3.769645 4.254584 11.989586 10 6 0 3.060430 11.797958 5.581533 11 6 0 1.478409 12.214602 4.284374 12 6 0 -0.101726 10.427985 5.116295 13 6 0 -0.055007 9.191336 4.180186 14 6 0 -1.351360 8.339595 4.374187 15 6 0 -1.369564 7.118393 3.444117 16 6 0 -1.478636 7.879728 5.803598 17 6 0 -2.193957 7.228454 8.034308 18 6 0 -0.874665 7.012503 7.765519 19 6 0 2.985516 4.722276 11.278223 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114466 6.371085 10.060131 22 6 0 0.818281 5.809776 10.914036 23 6 0 2.013887 5.301518 10.396975 24 6 0 2.264303 5.361374 9.023447 25 6 0 1.322285 5.921862 8.177759 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179539 9.294252 1.966893 28 6 0 1.284298 9.733451 0.659017 29 6 0 0.321850 10.524091 0.058197 30 6 0 -0.789950 10.885366 0.808466 31 6 0 -0.892052 10.445696 2.114859 32 1 0 4.019544 11.849468 6.077683 33 1 0 0.822124 12.620295 3.528128 34 1 0 0.911356 7.972164 5.323313 35 1 0 -2.207660 8.975383 4.141058 36 1 0 -2.744232 7.002608 8.934905 37 1 0 -1.027503 6.781867 10.475326 38 1 0 0.628981 5.770645 11.980292 39 1 0 3.191467 4.967060 8.624159 40 1 0 1.510921 5.962852 7.112281 41 1 0 1.954260 8.676511 2.399712 42 1 0 0.442376 10.846410 -0.968792 43 1 0 -1.578162 11.502474 0.394367 44 1 0 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6.333302 9.531197 4.985963 5.954275 18 C 2.539999 6.338483 8.788807 4.082572 5.355815 19 C 8.187284 11.551216 12.265531 7.975710 9.148912 20 C 3.984752 7.620254 9.489284 4.755734 6.054824 21 C 4.699586 8.700383 10.838911 6.071733 7.039241 22 C 6.072199 9.922830 11.636525 6.956075 7.941059 23 C 6.758094 10.190826 11.222216 6.759765 7.983352 24 C 6.291534 9.291918 9.925548 5.608987 7.130511 25 C 4.977336 7.977232 8.987647 4.475263 6.117038 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613972 2.350146 4.948673 5.138929 30 C 6.924444 2.343768 3.605938 4.797342 4.699973 31 C 5.611081 1.356890 4.059933 3.683567 3.671840 32 H 8.044502 6.910643 6.815145 4.792800 3.126712 33 H 6.809628 3.411777 5.075102 4.314635 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278197 6.220961 3.355115 4.117050 36 H 2.453566 7.246590 10.609806 6.048822 6.882586 37 H 4.423287 8.706644 11.363191 6.571852 7.290587 38 H 6.768761 10.780699 12.682203 7.975335 8.786062 39 H 7.115191 9.734062 9.767985 5.796416 7.455941 40 H 4.919351 7.364953 7.983177 3.631344 5.625842 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991666 6.106263 43 H 7.360818 2.554630 4.506214 5.763784 5.426075 44 H 4.183495 2.295841 6.145155 3.359359 2.073677 45 H 3.538804 3.824920 6.766913 2.721652 2.044321 46 H 4.193411 4.642266 5.468440 2.623609 5.181680 47 H 3.433346 4.387887 6.569906 3.940017 5.961190 48 H 4.592858 3.471637 4.882133 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447058 6.433772 0.000000 9 N 9.150334 11.239196 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923136 0.000000 11 C 2.200591 1.319582 5.666453 11.312910 2.087823 12 C 2.440103 3.603158 3.364686 10.017011 3.477428 13 C 3.301024 4.419555 2.966891 9.999311 4.297000 14 C 4.615759 5.900849 2.476367 10.045213 5.734270 15 C 5.743695 6.938869 3.180570 10.374869 6.789089 16 C 4.730729 6.443268 1.300711 8.885526 6.000414 17 C 6.070666 8.069032 2.302828 7.749366 7.382754 18 C 5.265943 7.383805 1.381671 6.857002 6.569273 19 C 8.226166 10.372607 6.488059 1.157424 9.084226 20 C 5.639476 7.872985 2.467409 5.383526 6.861162 21 C 6.543117 8.787671 3.729530 4.825835 7.719376 22 C 7.257095 9.502106 4.874448 3.505135 8.325932 23 C 7.175863 9.386565 5.086506 2.591364 8.153985 24 C 6.359820 8.533561 4.254308 3.505570 7.342357 25 C 5.539159 7.738113 2.876188 4.826946 6.655077 26 C 4.021793 4.375265 4.426474 11.336555 4.656875 27 C 4.393904 4.490323 5.187811 11.513526 4.782460 28 C 5.474288 5.062743 6.533738 12.828746 5.625656 29 C 6.164369 5.512892 7.204709 13.912299 6.295221 30 C 5.905902 5.415582 6.681763 13.775871 6.200034 31 C 4.901790 4.864571 5.356421 12.552749 5.428495 32 H 2.098323 2.151024 6.363321 9.627841 1.081073 33 H 3.229524 2.146008 6.160070 12.258437 3.146860 34 H 3.252143 5.042285 1.918612 8.150424 4.395668 35 H 5.092260 6.131157 3.316609 10.936796 6.147737 36 H 6.945710 8.963571 3.345303 7.701513 8.242245 37 H 6.913903 9.108374 4.065494 5.629633 8.113050 38 H 8.084684 10.307651 5.830563 3.487448 9.120557 39 H 6.615119 8.680789 4.894462 3.488268 7.479031 40 H 5.133526 7.230821 2.532494 5.639868 6.228373 41 H 4.189754 4.565182 4.939098 10.715164 4.592497 42 H 7.109637 6.236674 8.277316 14.914504 7.118034 43 H 6.699421 6.080232 7.437635 14.682645 6.964951 44 H 3.266325 3.954844 4.073389 10.943964 4.121132 45 H 2.528041 4.182863 2.756405 9.188531 3.751833 46 H 5.641804 6.970864 3.005486 9.657332 6.672814 47 H 6.642234 7.926490 3.474444 10.554639 7.748802 48 H 6.090223 6.952531 4.187049 11.338850 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976891 2.526361 1.506948 2.481668 17 C 7.239472 4.809285 4.825170 3.916770 4.664931 18 C 6.687090 4.391052 4.274783 3.672811 4.350936 19 C 10.359549 8.947375 8.921850 8.919596 9.278002 20 C 7.392654 5.362206 5.284582 4.937098 5.489387 21 C 8.369189 6.395320 6.521588 6.142874 6.775351 22 C 9.241753 7.469141 7.585665 7.340092 7.892961 23 C 9.243450 7.657810 7.619677 7.538486 7.942985 24 C 8.369180 6.821618 6.595831 6.599881 6.886293 25 C 7.401446 5.630765 5.344810 5.240322 5.575402 26 C 3.313425 2.515639 1.525462 2.537343 2.997909 27 C 3.740119 3.584093 2.536407 3.621033 3.662578 28 C 4.397386 4.719192 3.806082 4.763614 4.651699 29 C 4.696385 5.076713 4.348454 5.118538 5.091573 30 C 4.358240 4.386370 3.844265 4.417069 4.633864 31 C 3.668093 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598931 4.874859 5.922963 34 H 4.404455 2.664629 1.930538 2.481074 3.076182 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162293 5.770427 5.884711 4.952553 5.661438 37 H 8.609419 6.547553 6.810292 6.305180 7.047564 38 H 10.073394 8.327016 8.544625 8.268862 8.869999 39 H 8.619464 7.278181 6.937795 7.076265 7.229389 40 H 6.861669 5.149952 4.633835 4.619385 4.804987 41 H 4.036889 3.830739 2.733548 3.865124 3.816585 42 H 5.526397 6.123676 5.431264 6.168390 6.054338 43 H 4.998191 5.062706 4.689753 5.088636 5.344592 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287687 6.766973 27 C 4.877200 7.243032 6.561264 10.529263 7.377177 28 C 6.126729 8.530427 7.909934 11.864803 8.754478 29 C 6.576020 8.989374 8.553696 12.909112 9.548789 30 C 5.870220 8.219308 7.962840 12.722171 9.092856 31 C 4.531563 6.861885 6.611888 11.478689 7.764397 32 H 6.787043 7.986849 7.085077 8.883226 7.166536 33 H 5.739708 7.646853 7.230623 11.274881 8.085935 34 H 2.439525 4.188743 3.174144 7.094002 3.779775 35 H 2.120371 4.267240 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742011 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148123 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054633 9.629206 13.927022 10.618565 43 H 6.511065 8.775827 8.659597 13.610899 9.864586 44 H 3.387168 5.160335 5.010089 9.858285 6.122574 45 H 2.569929 3.956496 3.547398 8.105392 4.479176 46 H 2.769311 4.791211 4.198041 8.597414 5.102105 47 H 2.685092 4.464680 4.392278 9.448355 5.588348 48 H 3.436944 5.698708 5.407164 10.257757 6.537281 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070345 9.025225 7.924652 6.718116 27 C 8.701716 9.608509 9.365060 8.151024 7.068822 28 C 10.081816 10.989896 10.723906 9.488897 8.429777 29 C 10.838659 11.845693 11.705922 10.526276 9.386622 30 C 10.316410 11.422371 11.444665 10.359964 9.132601 31 C 8.962948 10.091705 10.173519 9.140103 7.882076 32 H 7.934899 8.373546 8.096580 7.338513 6.842664 33 H 9.088284 10.046633 10.107713 9.217936 8.169348 34 H 5.104235 5.995062 5.838662 4.726276 3.538427 35 H 6.797004 8.065397 8.393762 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055513 8.680458 7.413509 6.432209 42 H 11.915358 12.911645 12.743474 11.543391 10.425201 43 H 11.040859 12.198901 12.304749 11.266706 10.006849 44 H 7.076351 8.228539 8.539517 7.771692 6.543264 45 H 5.409789 6.502844 6.797644 6.086083 4.904917 46 H 6.455221 7.444994 7.325357 6.172377 4.940668 47 H 6.782789 7.941771 8.097617 7.136094 5.821969 48 H 7.837326 8.942439 8.944955 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611894 6.428145 7.187752 7.198984 33 H 3.166880 3.691580 4.096251 4.084699 3.606289 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308994 8.318702 9.600880 10.029838 9.215967 37 H 8.331247 9.142021 10.507911 11.150855 10.504443 38 H 10.045612 10.629537 12.012682 12.838455 12.368647 39 H 8.148555 8.190948 9.476247 10.606177 10.581261 40 H 5.904606 6.138653 7.477526 8.484038 8.322454 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319626 3.649010 4.727627 5.433283 5.217082 47 H 4.007774 4.724213 5.633692 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026271 4.983551 0.000000 35 H 2.828096 7.126637 4.779190 3.483164 0.000000 36 H 7.861199 8.797980 8.573830 5.229433 5.211595 37 H 9.129041 8.395983 9.261314 5.631982 6.806411 38 H 11.022540 9.126270 10.880905 7.017249 8.931431 39 H 9.437243 7.384971 9.495016 5.012498 8.081796 40 H 7.130525 6.481963 7.592243 2.756306 5.633059 41 H 3.363428 5.278307 4.255407 3.182954 4.521415 42 H 3.383810 7.965869 4.849037 6.933384 6.052602 43 H 2.132516 7.984661 4.102603 6.554029 4.562910 44 H 2.800506 5.158916 2.676937 3.644982 2.560712 45 H 4.099160 4.603027 3.783540 2.559561 3.028955 46 H 4.242054 7.415977 6.260357 2.653082 3.060131 47 H 4.428567 8.596702 6.840276 3.880971 2.513987 48 H 3.069157 7.887766 5.750826 3.754148 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098907 7.350812 5.456079 42 H 11.091100 12.233106 13.909600 11.582269 9.502350 43 H 9.723647 11.145093 13.113314 11.540818 9.239060 44 H 6.055986 7.086892 9.032287 8.286634 6.107820 45 H 4.864953 5.513078 7.318602 6.655953 4.598944 46 H 5.798740 6.885352 8.468928 6.399675 4.061952 47 H 5.351624 6.963110 8.869838 7.555804 5.164749 48 H 6.691864 8.110828 9.929627 8.105706 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490862 6.386951 6.050409 4.763258 4.411894 47 H 4.893542 6.869835 5.982838 4.908569 4.829299 48 H 3.558075 5.131262 4.544438 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453134616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000013 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1364 732. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000098 0.000000791 0.000000260 2 9 0.000000259 0.000001157 0.000000709 3 9 -0.000000471 0.000000412 -0.000000042 4 8 -0.000000239 -0.000000024 -0.000000081 5 7 0.000000728 -0.000000305 0.000000313 6 7 0.000000765 -0.000000644 0.000000249 7 7 0.000001012 -0.000000575 0.000000333 8 7 -0.000000158 -0.000000138 -0.000000054 9 7 -0.000000332 -0.000002266 -0.000001045 10 6 0.000000949 -0.000000743 0.000000335 11 6 0.000001004 0.000000062 0.000000532 12 6 0.000000434 0.000000232 0.000000388 13 6 0.000000226 0.000000263 0.000000236 14 6 -0.000000186 0.000000652 0.000000144 15 6 -0.000000656 0.000000811 -0.000000092 16 6 -0.000000435 0.000000659 -0.000000047 17 6 0.000000022 0.000000328 0.000000113 18 6 -0.000000234 -0.000000082 -0.000000002 19 6 -0.000000782 -0.000001558 -0.000001308 20 6 -0.000000239 -0.000000483 -0.000000457 21 6 -0.000000022 -0.000000681 -0.000000214 22 6 0.000000030 -0.000001151 -0.000000552 23 6 -0.000000275 -0.000001426 -0.000000646 24 6 -0.000000554 -0.000001237 -0.000000652 25 6 -0.000000381 -0.000000823 -0.000000567 26 6 -0.000000034 0.000000563 0.000000222 27 6 -0.000000262 0.000000392 0.000000116 28 6 -0.000000089 0.000000564 -0.000000037 29 6 -0.000000109 0.000000962 0.000000393 30 6 0.000000098 0.000001144 0.000000581 31 6 0.000000336 0.000000894 0.000000376 32 1 0.000001039 -0.000001182 0.000000161 33 1 0.000000998 0.000000158 0.000000689 34 1 -0.000000153 -0.000000082 -0.000000244 35 1 -0.000000023 0.000000952 0.000000399 36 1 -0.000000023 0.000000299 0.000000096 37 1 0.000000084 -0.000000427 -0.000000136 38 1 -0.000000021 -0.000001188 -0.000000574 39 1 -0.000000697 -0.000001429 -0.000000987 40 1 -0.000000566 -0.000000670 -0.000000599 41 1 -0.000000309 0.000000078 -0.000000140 42 1 -0.000000078 0.000001099 0.000000393 43 1 0.000000260 0.000001436 0.000000748 44 1 0.000000703 0.000000460 0.000000645 45 1 0.000000552 0.000000052 0.000000329 46 1 -0.000000802 0.000000574 -0.000000259 47 1 -0.000000788 0.000001088 -0.000000048 48 1 -0.000000679 0.000001031 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 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 0.000000476 RMS 0.000000094 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 90 167 DE= -6.23D-11 DEPred=-2.02D-11 R= 3.09D+00 Trust test= 3.09D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00290 0.00374 0.00401 0.00458 0.00798 Eigenvalues --- 0.00877 0.01052 0.01280 0.01623 0.01663 Eigenvalues --- 0.01852 0.01967 0.02109 0.02126 0.02136 Eigenvalues --- 0.02178 0.02191 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02274 0.02285 Eigenvalues --- 0.02298 0.02310 0.02346 0.02364 0.02486 Eigenvalues --- 0.02523 0.02882 0.03127 0.03342 0.04400 Eigenvalues --- 0.04793 0.04899 0.05214 0.05431 0.05545 Eigenvalues --- 0.05612 0.06008 0.06658 0.07108 0.07493 Eigenvalues --- 0.07738 0.08356 0.08528 0.09595 0.12739 Eigenvalues --- 0.15326 0.15408 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16024 0.16106 0.16235 0.17314 0.17932 Eigenvalues --- 0.18902 0.19411 0.21437 0.22021 0.22052 Eigenvalues --- 0.22811 0.23045 0.23239 0.23403 0.23736 Eigenvalues --- 0.24123 0.24568 0.24812 0.24998 0.25036 Eigenvalues --- 0.25119 0.25327 0.25799 0.26534 0.27044 Eigenvalues --- 0.28314 0.29310 0.29484 0.30399 0.31053 Eigenvalues --- 0.33037 0.33292 0.33669 0.34516 0.34659 Eigenvalues --- 0.34698 0.34878 0.34981 0.35135 0.35489 Eigenvalues --- 0.35535 0.35572 0.35600 0.35622 0.35719 Eigenvalues --- 0.35912 0.36011 0.36112 0.36221 0.37402 Eigenvalues --- 0.38783 0.40559 0.41068 0.42749 0.43020 Eigenvalues --- 0.43417 0.45233 0.45923 0.46113 0.46696 Eigenvalues --- 0.47140 0.47318 0.47470 0.47886 0.48025 Eigenvalues --- 0.48614 0.48760 0.49832 0.51447 0.52564 Eigenvalues --- 0.52962 0.53294 0.54306 0.55907 0.59958 Eigenvalues --- 0.64937 0.66647 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.90245885D-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= 2.90496613D-03 Quartic linear search produced a step of -0.13287. Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 -0.00000 0.00000 0.00000 2.90102 R24 2.84772 -0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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-0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.571899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926439 6.673982 2 9 0 -1.988324 10.819606 2.821626 3 9 0 2.368706 9.374733 -0.053914 4 8 0 1.084357 8.418109 4.470996 5 7 0 1.125692 11.198085 5.088920 6 7 0 2.144345 10.918944 5.933743 7 7 0 2.700492 12.625123 4.565944 8 7 0 -0.492537 7.381477 6.490037 9 7 0 3.769649 4.254589 11.989585 10 6 0 3.060428 11.797958 5.581539 11 6 0 1.478405 12.214605 4.284382 12 6 0 -0.101726 10.427980 5.116295 13 6 0 -0.055007 9.191331 4.180185 14 6 0 -1.351363 8.339595 4.374186 15 6 0 -1.369578 7.118397 3.444110 16 6 0 -1.478639 7.879723 5.803595 17 6 0 -2.193957 7.228447 8.034305 18 6 0 -0.874665 7.012501 7.765517 19 6 0 2.985520 4.722282 11.278222 20 6 0 0.120909 6.429463 8.682174 21 6 0 -0.114457 6.371099 10.060132 22 6 0 0.818291 5.809792 10.914037 23 6 0 2.013890 5.301523 10.396975 24 6 0 2.264300 5.361367 9.023445 25 6 0 1.322283 5.921854 8.177757 26 6 0 0.070374 9.649146 2.730454 27 6 0 1.179544 9.294252 1.966896 28 6 0 1.284305 9.733453 0.659020 29 6 0 0.321857 10.524091 0.058198 30 6 0 -0.789946 10.885364 0.808466 31 6 0 -0.892049 10.445692 2.114858 32 1 0 4.019542 11.849468 6.077689 33 1 0 0.822119 12.620300 3.528138 34 1 0 0.911356 7.972163 5.323315 35 1 0 -2.207660 8.975390 4.141063 36 1 0 -2.744232 7.002597 8.934903 37 1 0 -1.027490 6.781890 10.475327 38 1 0 0.628996 5.770671 11.980294 39 1 0 3.191460 4.967043 8.624155 40 1 0 1.510913 5.962834 7.112278 41 1 0 1.954265 8.676512 2.399716 42 1 0 0.442385 10.846411 -0.968789 43 1 0 -1.578158 11.502471 0.394365 44 1 0 -0.929906 11.080872 4.842118 45 1 0 -0.239448 10.104756 6.147350 46 1 0 -0.487780 6.499153 3.616972 47 1 0 -2.260854 6.514991 3.627505 48 1 0 -1.377762 7.428469 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715019 5.416651 0.000000 4 O 4.647501 4.234263 4.799948 0.000000 5 N 5.482520 3.870525 5.596288 2.848123 0.000000 6 N 5.978588 5.174369 6.187646 3.085025 1.352516 7 N 7.666095 5.318603 5.658463 4.507757 2.188592 8 N 2.551342 5.245508 7.415058 2.763643 4.375875 9 N 9.341926 12.661168 13.161473 9.004158 10.140109 10 C 7.255834 5.836453 6.173235 4.069587 2.084640 11 C 6.630226 4.012966 5.261019 3.821450 1.343503 12 C 4.118034 2.996353 5.826099 2.421319 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499382 14 C 2.847167 2.994432 5.875245 2.438907 3.849365 15 C 3.697658 3.803851 5.594819 2.960666 5.057235 16 C 1.734487 4.218393 7.165719 2.938473 4.278414 17 C 1.718345 6.333304 9.531198 4.985962 5.954275 18 C 2.539999 6.338482 8.788805 4.082569 5.355811 19 C 8.187284 11.551213 12.265524 7.975706 9.148904 20 C 3.984752 7.620252 9.489280 4.755729 6.054817 21 C 4.699587 8.700378 10.838905 6.071725 7.039227 22 C 6.072199 9.922825 11.636518 6.956068 7.941044 23 C 6.758094 10.190823 11.222211 6.759760 7.983344 24 C 6.291533 9.291919 9.925546 5.608986 7.130511 25 C 4.977335 7.977233 8.987646 4.475262 6.117040 26 C 5.273797 2.369921 3.620821 2.360741 3.012519 27 C 6.427629 3.618378 2.346115 2.654658 3.657119 28 C 7.590391 4.070221 1.346432 4.037483 4.668439 29 C 7.836248 3.613972 2.350146 4.948672 5.138928 30 C 6.924448 2.343768 3.605938 4.797342 4.699973 31 C 5.611086 1.356890 4.059933 3.683566 3.671841 32 H 8.044509 6.910645 6.815140 4.792807 3.126712 33 H 6.809633 3.411781 5.075110 4.314645 2.133282 34 H 4.117650 4.772267 5.745056 0.977366 3.241520 35 H 2.847756 2.278192 6.220968 3.355115 4.117043 36 H 2.453566 7.246593 10.609807 6.048820 6.882587 37 H 4.423289 8.706636 11.363182 6.571842 7.290566 38 H 6.768762 10.780692 12.682193 7.975326 8.786043 39 H 7.115189 9.734064 9.767986 5.796418 7.455948 40 H 4.919349 7.364957 7.983180 3.631348 5.625853 41 H 6.569717 4.507202 2.584488 2.261352 3.778449 42 H 8.867841 4.502923 2.591051 5.991665 6.106261 43 H 7.360823 2.554630 4.506213 5.763783 5.426076 44 H 4.183502 2.295844 6.145151 3.359360 2.073676 45 H 3.538810 3.824922 6.766911 2.721654 2.044321 46 H 4.193406 4.642254 5.468444 2.623617 5.181687 47 H 3.433336 4.387873 6.569917 3.940022 5.961191 48 H 4.592852 3.471620 4.882145 3.367367 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447053 6.433769 0.000000 9 N 9.150326 11.239189 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923127 0.000000 11 C 2.200591 1.319582 5.666449 11.312904 2.087823 12 C 2.440103 3.603158 3.364681 10.017006 3.477428 13 C 3.301024 4.419560 2.966887 9.999307 4.297003 14 C 4.615759 5.900852 2.476368 10.045214 5.734272 15 C 5.743699 6.938877 3.180579 10.374882 6.789097 16 C 4.730731 6.443270 1.300711 8.885526 6.000416 17 C 6.070667 8.069032 2.302828 7.749365 7.382754 18 C 5.265939 7.383802 1.381671 6.857002 6.569270 19 C 8.226157 10.372599 6.488059 1.157424 9.084217 20 C 5.639469 7.872979 2.467409 5.383526 6.861155 21 C 6.543101 8.787654 3.729529 4.825835 7.719358 22 C 7.257078 9.502089 4.874447 3.505135 8.325914 23 C 7.175854 9.386557 5.086506 2.591363 8.153976 24 C 6.359821 8.533565 4.254310 3.505569 7.342359 25 C 5.539160 7.738118 2.876190 4.826945 6.655080 26 C 4.021791 4.375270 4.426472 11.336550 4.656877 27 C 4.393899 4.490327 5.187810 11.513520 4.782459 28 C 5.474282 5.062746 6.533737 12.828740 5.625654 29 C 6.164365 5.512895 7.204707 13.912293 6.295220 30 C 5.905900 5.415585 6.681761 13.775866 6.200035 31 C 4.901789 4.864575 5.356418 12.552745 5.428496 32 H 2.098323 2.151024 6.363319 9.627832 1.081073 33 H 3.229524 2.146008 6.160067 12.258431 3.146860 34 H 3.252139 5.042287 1.918610 8.150420 4.395668 35 H 5.092254 6.131153 3.316607 10.936794 6.147732 36 H 6.945712 8.963571 3.345303 7.701511 8.242245 37 H 6.913881 9.108349 4.065491 5.629633 8.113025 38 H 8.084663 10.307627 5.830562 3.487448 9.120532 39 H 6.615126 8.680801 4.894465 3.488267 7.479042 40 H 5.133538 7.230837 2.532497 5.639868 6.228389 41 H 4.189747 4.565186 4.939097 10.715157 4.592495 42 H 7.109633 6.236677 8.277315 14.914498 7.118033 43 H 6.699420 6.080235 7.437633 14.682641 6.964952 44 H 3.266326 3.954841 4.073384 10.943959 4.121131 45 H 2.528042 4.182862 2.756399 9.188526 3.751833 46 H 5.641814 6.970877 3.005498 9.657350 6.672828 47 H 6.642238 7.926496 3.474455 10.554656 7.748808 48 H 6.090227 6.952539 4.187057 11.338864 6.994679 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544341 1.563211 0.000000 15 C 5.898169 3.918799 2.562608 1.535154 0.000000 16 C 5.462904 2.976891 2.526362 1.506948 2.481669 17 C 7.239472 4.809285 4.825170 3.916770 4.664933 18 C 6.687086 4.391048 4.274780 3.672812 4.350944 19 C 10.359542 8.947370 8.921846 8.919598 9.278015 20 C 7.392647 5.362200 5.284578 4.937099 5.489398 21 C 8.369174 6.395308 6.521581 6.142873 6.775362 22 C 9.241737 7.469130 7.585659 7.340092 7.892973 23 C 9.243443 7.657804 7.619673 7.538487 7.942998 24 C 8.369183 6.821618 6.595831 6.599884 6.886305 25 C 7.401450 5.630766 5.344810 5.240325 5.575414 26 C 3.313431 2.515639 1.525462 2.537344 2.997908 27 C 3.740124 3.584091 2.536407 3.621037 3.662585 28 C 4.397390 4.719190 3.806082 4.763617 4.651703 29 C 4.696389 5.076712 4.348454 5.118539 5.091572 30 C 4.358244 4.386370 3.844265 4.417068 4.633857 31 C 3.668098 3.103796 2.557271 3.122688 3.614670 32 H 3.131557 4.464275 5.221893 6.638355 7.639462 33 H 1.080373 2.860420 3.598937 4.874860 5.922967 34 H 4.404457 2.664625 1.930538 2.481078 3.076197 35 H 4.909189 2.737892 2.163810 1.091708 2.153264 36 H 8.162293 5.770429 5.884711 4.952553 5.661439 37 H 8.609397 6.547537 6.810283 6.305177 7.047572 38 H 10.073373 8.327002 8.544617 8.268861 8.870011 39 H 8.619474 7.278185 6.937797 7.076269 7.229402 40 H 6.861683 5.149959 4.633839 4.619390 4.804998 41 H 4.036893 3.830736 2.733548 3.865129 3.816597 42 H 5.526400 6.123675 5.431264 6.168391 6.054336 43 H 4.998194 5.062707 4.689753 5.088634 5.344582 44 H 2.719629 1.089644 2.184942 2.812684 4.224802 45 H 3.297443 1.089273 2.176718 2.737930 4.183664 46 H 6.080930 4.222876 2.784299 2.169418 1.091289 47 H 6.848296 4.710607 3.511982 2.171149 1.091836 48 H 5.884184 4.244411 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792162 24 C 5.542485 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869689 6.254424 5.761671 10.287682 6.766969 27 C 4.877201 7.243033 6.561263 10.529257 7.377173 28 C 6.126731 8.530428 7.909933 11.864798 8.754475 29 C 6.576021 8.989376 8.553695 12.909106 9.548786 30 C 5.870221 8.219310 7.962839 12.722166 9.092853 31 C 4.531563 6.861887 6.611887 11.478685 7.764394 32 H 6.787046 7.986849 7.085074 8.883217 7.166529 33 H 5.739709 7.646852 7.230620 11.274875 8.085928 34 H 2.439526 4.188741 3.174141 7.093998 3.779770 35 H 2.120370 4.267240 4.332029 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597048 2.932812 37 H 4.820151 2.742015 2.723896 4.581580 2.158338 38 H 6.858705 5.066064 4.644080 2.673056 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022186 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289960 9.773806 6.919516 42 H 7.639160 10.054635 9.629205 13.927017 10.618562 43 H 6.511066 8.775829 8.659596 13.610895 9.864583 44 H 3.387167 5.160336 5.010086 9.858280 6.122569 45 H 2.569929 3.956496 3.547394 8.105387 4.479170 46 H 2.769313 4.791215 4.198051 8.597432 5.102120 47 H 2.685093 4.464682 4.392287 9.448371 5.588362 48 H 3.436945 5.698709 5.407170 10.257771 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031434 9.070338 9.025221 7.924651 6.718116 27 C 8.701709 9.608501 9.365055 8.151023 7.068822 28 C 10.081809 10.989889 10.723901 9.488895 8.429777 29 C 10.838653 11.845687 11.705917 10.526275 9.386622 30 C 10.316405 11.422365 11.444662 10.359964 9.132600 31 C 8.962943 10.091699 10.173515 9.140103 7.882076 32 H 7.934881 8.373527 8.096571 7.338516 6.842668 33 H 9.088269 10.046618 10.107707 9.217939 8.169351 34 H 5.104227 5.995054 5.838658 4.726275 3.538427 35 H 6.797000 8.065393 8.393761 7.543026 6.170857 36 H 2.929274 4.246331 5.260327 5.271326 4.275257 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262960 9.055505 8.680452 7.413507 6.432208 42 H 11.915352 12.911638 12.743469 11.543389 10.425200 43 H 11.040854 12.198895 12.304746 11.266706 10.006849 44 H 7.076341 8.228529 8.539511 7.771692 6.543265 45 H 5.409777 6.502833 6.797639 6.086084 4.904918 46 H 6.455236 7.445011 7.325374 6.172394 4.940684 47 H 6.782803 7.941787 8.097633 7.136108 5.821982 48 H 7.837335 8.942450 8.944968 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611893 6.428142 7.187751 7.198985 33 H 3.166888 3.691589 4.096260 4.084708 3.606297 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762825 4.037552 4.989299 5.046456 4.094401 36 H 7.308995 8.318703 9.600881 10.029841 9.215969 37 H 8.331238 9.142011 10.507903 11.150847 10.504434 38 H 10.045604 10.629528 12.012673 12.838446 12.368638 39 H 8.148557 8.190949 9.476248 10.606178 10.581262 40 H 5.904610 6.138657 7.477530 8.484041 8.322457 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921035 4.976224 4.040812 45 H 3.461033 4.488503 5.708017 6.129329 5.423660 46 H 3.319624 3.649013 4.727628 5.433278 5.217073 47 H 4.007774 4.724220 5.633699 5.956781 5.404694 48 H 2.671909 3.194796 3.927244 4.236245 3.849927 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434503 5.026271 4.983553 0.000000 35 H 2.828096 7.126632 4.779185 3.483166 0.000000 36 H 7.861202 8.797981 8.573829 5.229431 5.211595 37 H 9.129033 8.395958 9.261292 5.631972 6.806405 38 H 11.022532 9.126243 10.880884 7.017240 8.931426 39 H 9.437245 7.384983 9.495025 5.012501 8.081798 40 H 7.130529 6.481979 7.592256 2.756312 5.633063 41 H 3.363428 5.278305 4.255415 3.182954 4.521420 42 H 3.383810 7.965867 4.849045 6.933384 6.052607 43 H 2.132515 7.984661 4.102610 6.554029 4.562911 44 H 2.800506 5.158915 2.676933 3.644979 2.560701 45 H 4.099161 4.603028 3.783538 2.559558 3.028947 46 H 4.242045 7.415993 6.260365 2.653101 3.060131 47 H 4.428560 8.596710 6.840278 3.880984 2.513988 48 H 3.069147 7.887775 5.750829 3.754163 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814531 10.098897 7.350813 5.456083 42 H 11.091102 12.233098 13.909591 11.582270 9.502354 43 H 9.723650 11.145085 13.113306 11.540819 9.239063 44 H 6.055988 7.086877 9.032274 8.286638 6.107826 45 H 4.864955 5.513061 7.318587 6.655959 4.598953 46 H 5.798743 6.885366 8.468944 6.399692 4.061967 47 H 5.351625 6.963124 8.869855 7.555818 5.164760 48 H 6.691865 8.110835 9.929638 8.105720 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479366 5.975349 4.514474 0.000000 45 H 4.571326 7.187099 6.069810 1.770076 0.000000 46 H 3.490872 6.386945 6.050397 4.763256 4.411899 47 H 4.893554 6.869835 5.982828 4.908562 4.829298 48 H 3.558092 5.131261 4.544424 4.417561 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298756 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452303576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000028 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2711 2647. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000063 0.000000939 0.000000418 2 9 0.000000385 0.000001176 0.000000649 3 9 -0.000000385 0.000000361 -0.000000115 4 8 -0.000000078 0.000000153 -0.000000221 5 7 0.000000787 -0.000000313 0.000000371 6 7 0.000000664 -0.000000505 0.000000221 7 7 0.000001205 -0.000000477 0.000000498 8 7 -0.000000276 -0.000000028 -0.000000171 9 7 -0.000000536 -0.000002088 -0.000001208 10 6 0.000000993 -0.000000856 0.000000161 11 6 0.000000814 -0.000000236 0.000000572 12 6 0.000000621 0.000000368 0.000000416 13 6 -0.000000104 0.000000317 0.000000242 14 6 -0.000000186 0.000000749 0.000000147 15 6 -0.000000536 0.000000891 0.000000018 16 6 0.000000113 0.000000400 0.000000309 17 6 -0.000000163 0.000000150 0.000000074 18 6 -0.000000088 0.000000070 -0.000000304 19 6 -0.000000225 -0.000001938 -0.000000851 20 6 -0.000000274 -0.000000556 -0.000000284 21 6 -0.000000081 -0.000000592 -0.000000331 22 6 -0.000000350 -0.000001075 -0.000000530 23 6 -0.000000329 -0.000001350 -0.000000792 24 6 -0.000000455 -0.000001120 -0.000000934 25 6 -0.000000473 -0.000000842 -0.000000606 26 6 0.000000090 0.000000554 0.000000214 27 6 -0.000000162 0.000000362 0.000000002 28 6 -0.000000310 0.000000588 0.000000141 29 6 0.000000006 0.000000941 0.000000362 30 6 0.000000136 0.000001169 0.000000523 31 6 0.000000059 0.000000968 0.000000494 32 1 0.000001043 -0.000001205 0.000000138 33 1 0.000000963 0.000000222 0.000000623 34 1 -0.000000313 -0.000000308 -0.000000099 35 1 -0.000000099 0.000000822 0.000000288 36 1 -0.000000070 0.000000251 0.000000094 37 1 0.000000090 -0.000000537 -0.000000144 38 1 -0.000000058 -0.000001269 -0.000000487 39 1 -0.000000625 -0.000001355 -0.000000969 40 1 -0.000000507 -0.000000589 -0.000000582 41 1 -0.000000343 0.000000058 -0.000000170 42 1 -0.000000090 0.000001103 0.000000393 43 1 0.000000260 0.000001462 0.000000755 44 1 0.000000647 0.000000465 0.000000628 45 1 0.000000545 0.000000017 0.000000327 46 1 -0.000000775 0.000000559 -0.000000240 47 1 -0.000000786 0.000001085 -0.000000037 48 1 -0.000000682 0.000001039 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 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 0.000000403 RMS 0.000000079 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 6.78D-11 DEPred=-1.57D-12 R=-4.31D+01 Trust test=-4.31D+01 RLast= 5.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00290 0.00374 0.00401 0.00458 0.00798 Eigenvalues --- 0.00877 0.01052 0.01280 0.01623 0.01663 Eigenvalues --- 0.01852 0.01967 0.02109 0.02126 0.02136 Eigenvalues --- 0.02178 0.02191 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02274 0.02285 Eigenvalues --- 0.02298 0.02310 0.02346 0.02364 0.02486 Eigenvalues --- 0.02523 0.02882 0.03127 0.03342 0.04400 Eigenvalues --- 0.04793 0.04899 0.05214 0.05431 0.05545 Eigenvalues --- 0.05612 0.06008 0.06658 0.07108 0.07493 Eigenvalues --- 0.07738 0.08356 0.08528 0.09595 0.12739 Eigenvalues --- 0.15326 0.15408 0.15858 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16024 0.16106 0.16235 0.17314 0.17932 Eigenvalues --- 0.18902 0.19411 0.21437 0.22021 0.22052 Eigenvalues --- 0.22811 0.23045 0.23239 0.23403 0.23736 Eigenvalues --- 0.24123 0.24568 0.24812 0.24998 0.25036 Eigenvalues --- 0.25119 0.25327 0.25799 0.26534 0.27044 Eigenvalues --- 0.28314 0.29310 0.29484 0.30399 0.31053 Eigenvalues --- 0.33037 0.33292 0.33669 0.34516 0.34659 Eigenvalues --- 0.34698 0.34878 0.34981 0.35135 0.35489 Eigenvalues --- 0.35535 0.35572 0.35600 0.35622 0.35719 Eigenvalues --- 0.35912 0.36011 0.36112 0.36221 0.37402 Eigenvalues --- 0.38783 0.40559 0.41068 0.42749 0.43020 Eigenvalues --- 0.43417 0.45233 0.45923 0.46113 0.46696 Eigenvalues --- 0.47140 0.47318 0.47470 0.47886 0.48025 Eigenvalues --- 0.48614 0.48760 0.49832 0.51447 0.52564 Eigenvalues --- 0.52962 0.53294 0.54306 0.55907 0.59958 Eigenvalues --- 0.64937 0.66647 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.01568252D-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= 2.90496611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92451 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00681 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 0.00000 0.00000 0.00001 0.00001 1.27260 D6 -0.83469 -0.00000 0.00000 0.00001 0.00001 -0.83468 D7 -2.93360 0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 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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 0.000014 0.000004 NO Predicted change in Energy=-1.613586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926455 6.673989 2 9 0 -1.988325 10.819613 2.821627 3 9 0 2.368696 9.374724 -0.053920 4 8 0 1.084358 8.418118 4.470999 5 7 0 1.125693 11.198090 5.088917 6 7 0 2.144344 10.918953 5.933743 7 7 0 2.700500 12.625117 4.565930 8 7 0 -0.492536 7.381479 6.490040 9 7 0 3.769644 4.254581 11.989585 10 6 0 3.060431 11.797958 5.581531 11 6 0 1.478411 12.214602 4.284371 12 6 0 -0.101726 10.427988 5.116295 13 6 0 -0.055008 9.191337 4.180186 14 6 0 -1.351360 8.339597 4.374189 15 6 0 -1.369565 7.118394 3.444120 16 6 0 -1.478636 7.879731 5.803600 17 6 0 -2.193957 7.228455 8.034309 18 6 0 -0.874665 7.012504 7.765520 19 6 0 2.985516 4.722274 11.278222 20 6 0 0.120906 6.429461 8.682175 21 6 0 -0.114470 6.371075 10.060131 22 6 0 0.818277 5.809765 10.914035 23 6 0 2.013886 5.301516 10.396975 24 6 0 2.264307 5.361382 9.023448 25 6 0 1.322289 5.921870 8.177761 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179539 9.294251 1.966893 28 6 0 1.284298 9.733448 0.659016 29 6 0 0.321850 10.524088 0.058195 30 6 0 -0.789950 10.885364 0.808464 31 6 0 -0.892052 10.445695 2.114858 32 1 0 4.019546 11.849468 6.077681 33 1 0 0.822127 12.620294 3.528123 34 1 0 0.911355 7.972167 5.323315 35 1 0 -2.207660 8.975386 4.141060 36 1 0 -2.744233 7.002607 8.934906 37 1 0 -1.027510 6.781850 10.475326 38 1 0 0.628974 5.770627 11.980290 39 1 0 3.191474 4.967075 8.624160 40 1 0 1.510928 5.962867 7.112283 41 1 0 1.954260 8.676510 2.399714 42 1 0 0.442376 10.846405 -0.968793 43 1 0 -1.578162 11.502472 0.394364 44 1 0 -0.929906 11.080880 4.842118 45 1 0 -0.239447 10.104765 6.147350 46 1 0 -0.487764 6.499157 3.616988 47 1 0 -2.260838 6.514983 3.627517 48 1 0 -1.377749 7.428460 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918425 0.000000 3 F 8.715016 5.416650 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482514 3.870524 5.596293 2.848118 0.000000 6 N 5.978581 5.174368 6.187655 3.085022 1.352516 7 N 7.666090 5.318601 5.658459 4.507744 2.188592 8 N 2.551342 5.245513 7.415058 2.763647 4.375881 9 N 9.341926 12.661173 13.161479 9.004162 10.140119 10 C 7.255828 5.836452 6.173238 4.069578 2.084640 11 C 6.630222 4.012963 5.261015 3.821439 1.343503 12 C 4.118029 2.996352 5.826102 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875241 2.438906 3.849365 15 C 3.697663 3.803864 5.594811 2.960659 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278412 17 C 1.718345 6.333306 9.531197 4.985964 5.954277 18 C 2.539999 6.338486 8.788806 4.082572 5.355817 19 C 8.187284 11.551218 12.265529 7.975711 9.148915 20 C 3.984752 7.620257 9.489283 4.755734 6.054827 21 C 4.699586 8.700389 10.838913 6.071736 7.039251 22 C 6.072198 9.922835 11.636527 6.956078 7.941067 23 C 6.758094 10.190829 11.222215 6.759765 7.983355 24 C 6.291535 9.291918 9.925544 5.608985 7.130508 25 C 4.977336 7.977231 8.987643 4.475260 6.117034 26 C 5.273795 2.369922 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613972 2.350146 4.948672 5.138930 30 C 6.924445 2.343768 3.605938 4.797342 4.699975 31 C 5.611083 1.356890 4.059932 3.683567 3.671841 32 H 8.044502 6.910644 6.815144 4.792798 3.126712 33 H 6.809630 3.411778 5.075099 4.314633 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241521 35 H 2.847756 2.278198 6.220961 3.355115 4.117049 36 H 2.453565 7.246594 10.609806 6.048823 6.882590 37 H 4.423286 8.706652 11.363196 6.571857 7.290600 38 H 6.768760 10.780706 12.682206 7.975339 8.786075 39 H 7.115191 9.734059 9.767978 5.796411 7.455934 40 H 4.919352 7.364950 7.983170 3.631336 5.625831 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867838 4.502923 2.591051 5.991666 6.106264 43 H 7.360820 2.554630 4.506214 5.763784 5.426077 44 H 4.183497 2.295843 6.145155 3.359359 2.073677 45 H 3.538804 3.824921 6.766913 2.721652 2.044321 46 H 4.193411 4.642265 5.468438 2.623607 5.181678 47 H 3.433344 4.387888 6.569907 3.940016 5.961189 48 H 4.592856 3.471637 4.882134 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433771 0.000000 9 N 9.150337 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923138 0.000000 11 C 2.200591 1.319582 5.666453 11.312913 2.087823 12 C 2.440102 3.603158 3.364688 10.017014 3.477428 13 C 3.301025 4.419554 2.966891 9.999312 4.296999 14 C 4.615759 5.900848 2.476367 10.045213 5.734269 15 C 5.743694 6.938867 3.180569 10.374867 6.789088 16 C 4.730728 6.443267 1.300710 8.885526 6.000413 17 C 6.070668 8.069035 2.302828 7.749366 7.382756 18 C 5.265944 7.383807 1.381671 6.857002 6.569275 19 C 8.226169 10.372609 6.488059 1.157424 9.084229 20 C 5.639479 7.872988 2.467409 5.383526 6.861164 21 C 6.543127 8.787681 3.729531 4.825835 7.719386 22 C 7.257104 9.502116 4.874449 3.505135 8.325942 23 C 7.175866 9.386567 5.086506 2.591364 8.153988 24 C 6.359816 8.533556 4.254307 3.505570 7.342351 25 C 5.539154 7.738107 2.876187 4.826946 6.655070 26 C 4.021794 4.375263 4.426475 11.336555 4.656875 27 C 4.393905 4.490321 5.187811 11.513525 4.782459 28 C 5.474289 5.062741 6.533738 12.828745 5.625656 29 C 6.164370 5.512891 7.204709 13.912298 6.295221 30 C 5.905903 5.415582 6.681764 13.775872 6.200035 31 C 4.901791 4.864572 5.356422 12.552750 5.428495 32 H 2.098323 2.151024 6.363320 9.627843 1.081073 33 H 3.229524 2.146008 6.160071 12.258440 3.146860 34 H 3.252142 5.042282 1.918612 8.150425 4.395666 35 H 5.092259 6.131157 3.316609 10.936796 6.147736 36 H 6.945713 8.963575 3.345303 7.701513 8.242248 37 H 6.913917 9.108390 4.065495 5.629633 8.113065 38 H 8.084697 10.307666 5.830564 3.487448 9.120571 39 H 6.615109 8.680777 4.894461 3.488268 7.479019 40 H 5.133513 7.230807 2.532492 5.639868 6.228359 41 H 4.189755 4.565179 4.939098 10.715162 4.592496 42 H 7.109639 6.236674 8.277317 14.914504 7.118035 43 H 6.699423 6.080234 7.437636 14.682646 6.964952 44 H 3.266325 3.954844 4.073390 10.943968 4.121132 45 H 2.528040 4.182864 2.756406 9.188535 3.751833 46 H 5.641803 6.970861 3.005486 9.657330 6.672812 47 H 6.642233 7.926489 3.474442 10.554635 7.748800 48 H 6.090224 6.952531 4.187049 11.338849 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976891 2.526361 1.506948 2.481668 17 C 7.239475 4.809288 4.825171 3.916770 4.664930 18 C 6.687092 4.391055 4.274784 3.672811 4.350935 19 C 10.359551 8.947379 8.921851 8.919596 9.278000 20 C 7.392656 5.362209 5.284583 4.937098 5.489386 21 C 8.369199 6.395328 6.521593 6.142875 6.775349 22 C 9.241762 7.469148 7.585669 7.340093 7.892958 23 C 9.243453 7.657814 7.619678 7.538486 7.942983 24 C 8.369176 6.821617 6.595829 6.599880 6.886292 25 C 7.401441 5.630763 5.344807 5.240321 5.575402 26 C 3.313425 2.515640 1.525462 2.537343 2.997909 27 C 3.740117 3.584094 2.536407 3.621033 3.662579 28 C 4.397385 4.719192 3.806082 4.763614 4.651699 29 C 4.696385 5.076713 4.348454 5.118538 5.091574 30 C 4.358241 4.386371 3.844265 4.417069 4.633864 31 C 3.668094 3.103796 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221889 6.638351 7.639451 33 H 1.080373 2.860420 3.598930 4.874858 5.922962 34 H 4.404453 2.664628 1.930537 2.481073 3.076182 35 H 4.909194 2.737899 2.163811 1.091708 2.153264 36 H 8.162297 5.770431 5.884712 4.952553 5.661435 37 H 8.609434 6.547565 6.810299 6.305182 7.047561 38 H 10.073407 8.327026 8.544630 8.268863 8.869996 39 H 8.619455 7.278177 6.937791 7.076263 7.229389 40 H 6.861657 5.149944 4.633829 4.619383 4.804988 41 H 4.036887 3.830739 2.733548 3.865124 3.816585 42 H 5.526397 6.123677 5.431264 6.168390 6.054338 43 H 4.998192 5.062707 4.689754 5.088636 5.344592 44 H 2.719633 1.089644 2.184943 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737931 4.183662 46 H 6.080917 4.222873 2.784296 2.169417 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254424 5.761674 10.287687 6.766974 27 C 4.877199 7.243032 6.561265 10.529262 7.377177 28 C 6.126729 8.530427 7.909934 11.864803 8.754478 29 C 6.576020 8.989376 8.553696 12.909111 9.548789 30 C 5.870221 8.219310 7.962842 12.722172 9.092858 31 C 4.531564 6.861887 6.611890 11.478690 7.764398 32 H 6.787041 7.986850 7.085078 8.883228 7.166537 33 H 5.739708 7.646856 7.230626 11.274884 8.085937 34 H 2.439523 4.188742 3.174144 7.094003 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644079 2.673057 3.401434 39 H 6.184582 5.870659 4.631903 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289961 9.773811 6.919519 42 H 7.639159 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775829 8.659599 13.610900 9.864588 44 H 3.387168 5.160339 5.010092 9.858288 6.122577 45 H 2.569928 3.956499 3.547401 8.105396 4.479180 46 H 2.769311 4.791210 4.198040 8.597412 5.102104 47 H 2.685091 4.464676 4.392274 9.448351 5.588344 48 H 3.436944 5.698706 5.407163 10.257756 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031445 9.070349 9.025226 7.924650 6.718114 27 C 8.701719 9.608511 9.365060 8.151021 7.068819 28 C 10.081818 10.989898 10.723906 9.488893 8.429774 29 C 10.838663 11.845697 11.705922 10.526273 9.386619 30 C 10.316415 11.422375 11.444667 10.359962 9.132598 31 C 8.962953 10.091709 10.173521 9.140102 7.882074 32 H 7.934909 8.373556 8.096582 7.338506 6.842656 33 H 9.088294 10.046642 10.107716 9.217933 8.169344 34 H 5.104238 5.995065 5.838663 4.726274 3.538424 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929269 4.246328 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055515 8.680457 7.413505 6.432205 42 H 11.915361 12.911648 12.743474 11.543388 10.425197 43 H 11.040864 12.198906 12.304751 11.266705 10.006847 44 H 7.076360 8.228547 8.539520 7.771691 6.543263 45 H 5.409798 6.502852 6.797648 6.086083 4.904916 46 H 6.455219 7.444992 7.325355 6.172377 4.940668 47 H 6.782782 7.941765 8.097613 7.136092 5.821967 48 H 7.837324 8.942437 8.944954 7.838061 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611893 6.428145 7.187753 7.198985 33 H 3.166878 3.691578 4.096249 4.084698 3.606289 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037548 4.989294 5.046453 4.094400 36 H 7.308995 8.318703 9.600881 10.029840 9.215969 37 H 8.331253 9.142026 10.507917 11.150862 10.504450 38 H 10.045618 10.629541 12.012686 12.838460 12.368653 39 H 8.148550 8.190942 9.476241 10.606172 10.581256 40 H 5.904600 6.138646 7.477519 8.484032 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988573 4.921038 4.976226 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649008 4.727625 5.433281 5.217081 47 H 4.007774 4.724213 5.633693 5.956782 5.404701 48 H 2.671910 3.194787 3.927238 4.236247 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026269 4.983549 0.000000 35 H 2.828097 7.126636 4.779190 3.483164 0.000000 36 H 7.861202 8.797982 8.573835 5.229432 5.211596 37 H 9.129049 8.395999 9.261328 5.631986 6.806414 38 H 11.022546 9.126285 10.880918 7.017253 8.931433 39 H 9.437239 7.384957 9.495007 5.012495 8.081794 40 H 7.130520 6.481947 7.592232 2.756299 5.633057 41 H 3.363428 5.278306 4.255404 3.182953 4.521415 42 H 3.383810 7.965869 4.849036 6.933384 6.052604 43 H 2.132516 7.984662 4.102604 6.554029 4.562911 44 H 2.800507 5.158916 2.676938 3.644981 2.560712 45 H 4.099161 4.603027 3.783540 2.559561 3.028954 46 H 4.242052 7.415974 6.260354 2.653082 3.060131 47 H 4.428568 8.596700 6.840276 3.880970 2.513988 48 H 3.069157 7.887766 5.750825 3.754149 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744408 4.292372 4.950988 2.470143 0.000000 41 H 8.221102 8.814544 10.098910 7.350805 5.456071 42 H 11.091101 12.233112 13.909605 11.582263 9.502344 43 H 9.723650 11.145100 13.113320 11.540814 9.239055 44 H 6.055990 7.086905 9.032298 8.286630 6.107813 45 H 4.864957 5.513091 7.318613 6.655949 4.598937 46 H 5.798739 6.885349 8.468924 6.399675 4.061954 47 H 5.351620 6.963103 8.869831 7.555804 5.164751 48 H 6.691862 8.110826 9.929625 8.105706 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490860 6.386949 6.050407 4.763257 4.411893 47 H 4.893541 6.869836 5.982839 4.908569 4.829298 48 H 3.558077 5.131263 4.544437 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452398198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2929 902. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000040 0.000000717 0.000000231 2 9 0.000000382 0.000001103 0.000000706 3 9 -0.000000430 0.000000391 -0.000000071 4 8 -0.000000153 -0.000000086 0.000000020 5 7 0.000000784 -0.000000098 0.000000336 6 7 0.000000821 -0.000000736 0.000000068 7 7 0.000000971 -0.000000570 0.000000437 8 7 -0.000000128 0.000000035 0.000000043 9 7 -0.000000508 -0.000002135 -0.000001213 10 6 0.000000972 -0.000000758 0.000000386 11 6 0.000000993 -0.000000026 0.000000516 12 6 0.000000440 0.000000159 0.000000401 13 6 0.000000130 0.000000403 0.000000103 14 6 -0.000000181 0.000000777 0.000000216 15 6 -0.000000599 0.000000812 -0.000000042 16 6 -0.000000485 0.000000477 -0.000000106 17 6 -0.000000020 0.000000309 0.000000041 18 6 -0.000000190 -0.000000114 -0.000000025 19 6 -0.000000260 -0.000001886 -0.000000803 20 6 -0.000000193 -0.000000484 -0.000000355 21 6 -0.000000085 -0.000000684 -0.000000402 22 6 -0.000000128 -0.000001060 -0.000000488 23 6 -0.000000442 -0.000001313 -0.000000843 24 6 -0.000000506 -0.000001237 -0.000000828 25 6 -0.000000503 -0.000000735 -0.000000567 26 6 -0.000000138 0.000000569 0.000000214 27 6 -0.000000203 0.000000369 0.000000061 28 6 -0.000000112 0.000000551 0.000000049 29 6 -0.000000129 0.000000969 0.000000348 30 6 0.000000148 0.000001137 0.000000602 31 6 0.000000174 0.000000956 0.000000492 32 1 0.000001056 -0.000001171 0.000000150 33 1 0.000000960 0.000000179 0.000000689 34 1 -0.000000095 -0.000000127 -0.000000263 35 1 -0.000000061 0.000000959 0.000000368 36 1 0.000000006 0.000000298 0.000000069 37 1 0.000000116 -0.000000466 -0.000000149 38 1 0.000000015 -0.000001223 -0.000000510 39 1 -0.000000660 -0.000001426 -0.000000951 40 1 -0.000000581 -0.000000665 -0.000000585 41 1 -0.000000299 0.000000059 -0.000000160 42 1 -0.000000079 0.000001109 0.000000400 43 1 0.000000283 0.000001449 0.000000759 44 1 0.000000672 0.000000491 0.000000590 45 1 0.000000541 0.000000039 0.000000379 46 1 -0.000000829 0.000000559 -0.000000275 47 1 -0.000000825 0.000001069 -0.000000054 48 1 -0.000000683 0.000001055 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002135 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 0.000000223 RMS 0.000000058 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 90 169 DE= -1.27D-11 DEPred=-1.61D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00289 0.00332 0.00394 0.00456 0.00699 Eigenvalues --- 0.00881 0.01032 0.01298 0.01588 0.01664 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02352 0.02486 Eigenvalues --- 0.02522 0.02907 0.03184 0.03368 0.04395 Eigenvalues --- 0.04783 0.04872 0.05224 0.05431 0.05544 Eigenvalues --- 0.05611 0.05999 0.06661 0.07111 0.07393 Eigenvalues --- 0.07730 0.08395 0.08539 0.09593 0.12730 Eigenvalues --- 0.15358 0.15462 0.15860 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16112 0.16239 0.17318 0.17924 Eigenvalues --- 0.18894 0.19411 0.21489 0.22022 0.22075 Eigenvalues --- 0.22748 0.23039 0.23221 0.23402 0.23735 Eigenvalues --- 0.24122 0.24547 0.24805 0.24997 0.25034 Eigenvalues --- 0.25117 0.25327 0.25799 0.26598 0.27032 Eigenvalues --- 0.28317 0.29329 0.29483 0.30400 0.31096 Eigenvalues --- 0.33036 0.33378 0.33670 0.34524 0.34658 Eigenvalues --- 0.34700 0.34910 0.34981 0.35165 0.35488 Eigenvalues --- 0.35536 0.35571 0.35601 0.35623 0.35722 Eigenvalues --- 0.35923 0.36012 0.36114 0.36221 0.37402 Eigenvalues --- 0.38952 0.40567 0.41138 0.42753 0.42956 Eigenvalues --- 0.43417 0.45243 0.45938 0.46113 0.46699 Eigenvalues --- 0.47161 0.47313 0.47467 0.47888 0.48066 Eigenvalues --- 0.48614 0.48783 0.49963 0.51456 0.52596 Eigenvalues --- 0.52954 0.53310 0.54341 0.55907 0.59960 Eigenvalues --- 0.65020 0.66654 1.31035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.33573404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89084595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.612351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926464 6.673989 2 9 0 -1.988324 10.819606 2.821627 3 9 0 2.368703 9.374733 -0.053917 4 8 0 1.084363 8.418117 4.470998 5 7 0 1.125687 11.198093 5.088916 6 7 0 2.144346 10.918955 5.933733 7 7 0 2.700477 12.625142 4.565939 8 7 0 -0.492535 7.381472 6.490037 9 7 0 3.769637 4.254565 11.989583 10 6 0 3.060422 11.797975 5.581528 11 6 0 1.478391 12.214618 4.284381 12 6 0 -0.101727 10.427983 5.116295 13 6 0 -0.055005 9.191334 4.180185 14 6 0 -1.351356 8.339591 4.374185 15 6 0 -1.369556 7.118387 3.444117 16 6 0 -1.478634 7.879726 5.803597 17 6 0 -2.193953 7.228466 8.034311 18 6 0 -0.874663 7.012505 7.765519 19 6 0 2.985511 4.722262 11.278221 20 6 0 0.120907 6.429460 8.682175 21 6 0 -0.114455 6.371105 10.060134 22 6 0 0.818291 5.809792 10.914038 23 6 0 2.013883 5.301508 10.396974 24 6 0 2.264289 5.361343 9.023443 25 6 0 1.322274 5.921836 8.177756 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179544 9.294254 1.966895 28 6 0 1.284304 9.733453 0.659018 29 6 0 0.321854 10.524090 0.058197 30 6 0 -0.789948 10.885362 0.808465 31 6 0 -0.892050 10.445692 2.114858 32 1 0 4.019538 11.849488 6.077674 33 1 0 0.822099 12.620313 3.528142 34 1 0 0.911359 7.972162 5.323312 35 1 0 -2.207657 8.975377 4.141053 36 1 0 -2.744227 7.002626 8.934911 37 1 0 -1.027482 6.781907 10.475331 38 1 0 0.628999 5.770678 11.980296 39 1 0 3.191444 4.967009 8.624152 40 1 0 1.510901 5.962810 7.112276 41 1 0 1.954266 8.676515 2.399715 42 1 0 0.442380 10.846409 -0.968791 43 1 0 -1.578162 11.502469 0.394365 44 1 0 -0.929911 11.080872 4.842120 45 1 0 -0.239445 10.104758 6.147351 46 1 0 -0.487755 6.499151 3.616989 47 1 0 -2.260829 6.514975 3.627510 48 1 0 -1.377735 7.428453 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918415 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482503 3.870520 5.596291 2.848122 0.000000 6 N 5.978577 5.174364 6.187642 3.085020 1.352515 7 N 7.666077 5.318594 5.658472 4.507760 2.188592 8 N 2.551342 5.245511 7.415060 2.763649 4.375886 9 N 9.341927 12.661173 13.161483 9.004164 10.140131 10 C 7.255821 5.836446 6.173235 4.069586 2.084640 11 C 6.630206 4.012957 5.261030 3.821454 1.343503 12 C 4.118016 2.996351 5.826102 2.421318 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994435 5.875241 2.438906 3.849366 15 C 3.697671 3.803865 5.594812 2.960658 5.057233 16 C 1.734486 4.218391 7.165718 2.938475 4.278413 17 C 1.718345 6.333297 9.531198 4.985962 5.954267 18 C 2.539999 6.338480 8.788807 4.082572 5.355815 19 C 8.187284 11.551218 12.265533 7.975712 9.148925 20 C 3.984752 7.620253 9.489285 4.755734 6.054829 21 C 4.699587 8.700376 10.838907 6.071726 7.039231 22 C 6.072199 9.922825 11.636521 6.956070 7.941053 23 C 6.758094 10.190827 11.222218 6.759767 7.983362 24 C 6.291533 9.291925 9.925556 5.608996 7.130537 25 C 4.977335 7.977238 8.987656 4.475273 6.117063 26 C 5.273791 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668440 29 C 7.836241 3.613972 2.350146 4.948673 5.138927 30 C 6.924440 2.343768 3.605938 4.797342 4.699970 31 C 5.611076 1.356890 4.059933 3.683567 3.671838 32 H 8.044498 6.910638 6.815136 4.792804 3.126712 33 H 6.809610 3.411772 5.075128 4.314651 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241528 35 H 2.847755 2.278195 6.220960 3.355115 4.117049 36 H 2.453566 7.246583 10.609806 6.048821 6.882576 37 H 4.423289 8.706631 11.363181 6.571840 7.290562 38 H 6.768762 10.780690 12.682195 7.975327 8.786048 39 H 7.115189 9.734073 9.767999 5.796431 7.455980 40 H 4.919349 7.364966 7.983193 3.631365 5.625883 41 H 6.569714 4.507202 2.584488 2.261353 3.778452 42 H 8.867835 4.502923 2.591051 5.991666 6.106260 43 H 7.360813 2.554630 4.506214 5.763784 5.426072 44 H 4.183478 2.295843 6.145157 3.359359 2.073676 45 H 3.538793 3.824922 6.766912 2.721651 2.044321 46 H 4.193418 4.642267 5.468444 2.623607 5.181681 47 H 3.433357 4.387887 6.569908 3.940016 5.961190 48 H 4.592864 3.471640 4.882133 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447067 6.433782 0.000000 9 N 9.150354 11.239224 7.628150 0.000000 10 C 1.317543 1.358377 5.740592 9.923164 0.000000 11 C 2.200591 1.319582 5.666460 11.312930 2.087823 12 C 2.440103 3.603158 3.364688 10.017017 3.477429 13 C 3.301022 4.419561 2.966892 9.999313 4.297002 14 C 4.615760 5.900853 2.476366 10.045212 5.734273 15 C 5.743693 6.938876 3.180566 10.374862 6.789092 16 C 4.730733 6.443270 1.300711 8.885526 6.000418 17 C 6.070665 8.069024 2.302828 7.749366 7.382751 18 C 5.265948 7.383809 1.381671 6.857002 6.569280 19 C 8.226185 10.372632 6.488059 1.157424 9.084252 20 C 5.639486 7.872995 2.467409 5.383526 6.861174 21 C 6.543111 8.787662 3.729529 4.825835 7.719370 22 C 7.257094 9.502104 4.874447 3.505135 8.325932 23 C 7.175879 9.386586 5.086506 2.591364 8.154008 24 C 6.359854 8.533603 4.254309 3.505570 7.342400 25 C 5.539191 7.738151 2.876190 4.826946 6.655116 26 C 4.021786 4.375270 4.426475 11.336557 4.656873 27 C 4.393894 4.490333 5.187812 11.513528 4.782458 28 C 5.474277 5.062751 6.533739 12.828749 5.625652 29 C 6.164359 5.512895 7.204709 13.912301 6.295215 30 C 5.905894 5.415580 6.681763 13.775873 6.200028 31 C 4.901784 4.864571 5.356421 12.552752 5.428490 32 H 2.098323 2.151024 6.363334 9.627875 1.081073 33 H 3.229524 2.146008 6.160076 12.258454 3.146860 34 H 3.252147 5.042299 1.918614 8.150426 4.395679 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945707 8.963560 3.345303 7.701512 8.242239 37 H 6.913882 9.108347 4.065491 5.629633 8.113026 38 H 8.084674 10.307637 5.830561 3.487448 9.120546 39 H 6.615166 8.680849 4.894464 3.488268 7.479092 40 H 5.133575 7.230878 2.532497 5.639868 6.228432 41 H 4.189744 4.565196 4.939100 10.715166 4.592497 42 H 7.109627 6.236677 8.277317 14.914507 7.118027 43 H 6.699414 6.080228 7.437635 14.682647 6.964944 44 H 3.266327 3.954840 4.073387 10.943968 4.121131 45 H 2.528044 4.182862 2.756406 9.188535 3.751834 46 H 5.641802 6.970875 3.005481 9.657323 6.672819 47 H 6.642233 7.926496 3.474440 10.554631 7.748805 48 H 6.090219 6.952538 4.187046 11.338843 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976889 2.526361 1.506948 2.481668 17 C 7.239461 4.809275 4.825167 3.916770 4.664936 18 C 6.687090 4.391048 4.274781 3.672811 4.350936 19 C 10.359566 8.947380 8.921852 8.919596 9.277995 20 C 7.392659 5.362205 5.284581 4.937097 5.489385 21 C 8.369178 6.395308 6.521582 6.142872 6.775352 22 C 9.241747 7.469133 7.585660 7.340090 7.892960 23 C 9.243465 7.657814 7.619678 7.538485 7.942980 24 C 8.369213 6.821633 6.595839 6.599882 6.886284 25 C 7.401476 5.630780 5.344818 5.240323 5.575394 26 C 3.313433 2.515639 1.525462 2.537343 2.997910 27 C 3.740132 3.584093 2.536407 3.621034 3.662580 28 C 4.397398 4.719192 3.806082 4.763614 4.651700 29 C 4.696392 5.076713 4.348454 5.118537 5.091575 30 C 4.358242 4.386370 3.844265 4.417068 4.633865 31 C 3.668095 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221891 6.638355 7.639455 33 H 1.080373 2.860419 3.598940 4.874862 5.922972 34 H 4.404468 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162279 5.770416 5.884707 4.952553 5.661443 37 H 8.609391 6.547530 6.810280 6.305177 7.047567 38 H 10.073378 8.327001 8.544617 8.268860 8.869999 39 H 8.619513 7.278205 6.937808 7.076267 7.229377 40 H 6.861717 5.149979 4.633852 4.619388 4.804974 41 H 4.036905 3.830739 2.733548 3.865125 3.816586 42 H 5.526404 6.123677 5.431264 6.168389 6.054339 43 H 4.998189 5.062707 4.689753 5.088635 5.344593 44 H 2.719628 1.089644 2.184942 2.812686 4.224806 45 H 3.297442 1.089273 2.176718 2.737933 4.183663 46 H 6.080930 4.222873 2.784297 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884186 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792163 24 C 5.542485 4.933604 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877200 7.243031 6.561265 10.529265 7.377177 28 C 6.126730 8.530426 7.909934 11.864806 8.754479 29 C 6.576019 8.989372 8.553695 12.909114 9.548789 30 C 5.870219 8.219305 7.962839 12.722173 9.092856 31 C 4.531562 6.861882 6.611887 11.478691 7.764396 32 H 6.787049 7.986848 7.085085 8.883257 7.166551 33 H 5.739706 7.646839 7.230621 11.274896 8.085937 34 H 2.439526 4.188742 3.174144 7.094004 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784776 4.022186 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054632 9.629206 13.927024 10.618565 43 H 6.511064 8.775823 8.659596 13.610901 9.864585 44 H 3.387162 5.160321 5.010082 9.858288 6.122570 45 H 2.569927 3.956485 3.547393 8.105395 4.479174 46 H 2.769311 4.791216 4.198040 8.597406 5.102101 47 H 2.685093 4.464688 4.392279 9.448348 5.588346 48 H 3.436944 5.698712 5.407163 10.257751 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031434 9.070341 9.025227 7.924660 6.718125 27 C 8.701710 9.608504 9.365062 8.151032 7.068831 28 C 10.081810 10.989892 10.723908 9.488905 8.429786 29 C 10.838653 11.845689 11.705923 10.526283 9.386630 30 C 10.316404 11.422366 11.444667 10.359971 9.132608 31 C 8.962942 10.091700 10.173520 9.140111 7.882083 32 H 7.934896 8.373550 8.096607 7.338561 6.842707 33 H 9.088271 10.046625 10.107725 9.217965 8.169375 34 H 5.104230 5.995058 5.838664 4.726284 3.538437 35 H 6.797003 8.065396 8.393763 7.543028 6.170858 36 H 2.929275 4.246332 5.260328 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262962 9.055509 8.680459 7.413518 6.432218 42 H 11.915352 12.911640 12.743476 11.543398 10.425208 43 H 11.040853 12.198896 12.304750 11.266713 10.006856 44 H 7.076337 8.228528 8.539518 7.771704 6.543275 45 H 5.409775 6.502834 6.797646 6.086097 4.904931 46 H 6.455221 7.444991 7.325349 6.172365 4.940657 47 H 6.782792 7.941772 8.097611 7.136081 5.821956 48 H 7.837326 8.942437 8.944950 7.838053 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611889 6.428137 7.187743 7.198976 33 H 3.166894 3.691603 4.096275 4.084717 3.606299 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331235 9.142010 10.507901 11.150844 10.504431 38 H 10.045604 10.629529 12.012674 12.838447 12.368638 39 H 8.148568 8.190962 9.476261 10.606190 10.581273 40 H 5.904622 6.138670 7.477542 8.484052 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319628 3.649013 4.727631 5.433286 5.217085 47 H 4.007774 4.724214 5.633694 5.956782 5.404700 48 H 2.671909 3.194786 3.927237 4.236247 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026281 4.983564 0.000000 35 H 2.828094 7.126638 4.779188 3.483165 0.000000 36 H 7.861195 8.797977 8.573812 5.229432 5.211596 37 H 9.129029 8.395962 9.261283 5.631972 6.806409 38 H 11.022532 9.126261 10.880887 7.017242 8.931430 39 H 9.437255 7.385040 9.495060 5.012512 8.081799 40 H 7.130539 6.482025 7.592287 2.756327 5.633063 41 H 3.363428 5.278304 4.255431 3.182953 4.521414 42 H 3.383810 7.965859 4.849055 6.933383 6.052600 43 H 2.132515 7.984652 4.102607 6.554029 4.562908 44 H 2.800508 5.158916 2.676931 3.644982 2.560710 45 H 4.099162 4.603029 3.783536 2.559561 3.028959 46 H 4.242056 7.415981 6.260370 2.653078 3.060131 47 H 4.428567 8.596705 6.840283 3.880968 2.513987 48 H 3.069159 7.887765 5.750837 3.754144 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317073 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221103 8.814530 10.098899 7.350827 5.456097 42 H 11.091098 12.233095 13.909592 11.582282 9.502364 43 H 9.723642 11.145081 13.113305 11.540830 9.239072 44 H 6.055970 7.086867 9.032270 8.286654 6.107842 45 H 4.864941 5.513053 7.318586 6.655975 4.598970 46 H 5.798746 6.885355 8.468927 6.399659 4.061935 47 H 5.351633 6.963121 8.869843 7.555786 5.164729 48 H 6.691870 8.110830 9.929627 8.105695 5.719935 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490865 6.386954 6.050411 4.763257 4.411892 47 H 4.893543 6.869836 5.982838 4.908567 4.829299 48 H 3.558075 5.131264 4.544440 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449637529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3273 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000195 0.000000777 0.000000275 2 9 0.000000367 0.000001155 0.000000655 3 9 -0.000000399 0.000000369 -0.000000114 4 8 -0.000000129 -0.000000033 -0.000000133 5 7 0.000000732 -0.000000098 0.000000403 6 7 0.000000624 -0.000000428 0.000000332 7 7 0.000001225 -0.000000488 0.000000328 8 7 -0.000000411 0.000000140 -0.000000145 9 7 -0.000000418 -0.000002153 -0.000001116 10 6 0.000000942 -0.000000972 0.000000223 11 6 0.000000866 -0.000000294 0.000000569 12 6 0.000000612 0.000000121 0.000000388 13 6 -0.000000115 0.000000480 0.000000134 14 6 -0.000000162 0.000000658 0.000000174 15 6 -0.000000616 0.000000847 -0.000000054 16 6 0.000000273 0.000000391 0.000000337 17 6 -0.000000116 0.000000217 0.000000124 18 6 -0.000000011 0.000000015 -0.000000425 19 6 -0.000000619 -0.000001697 -0.000001183 20 6 -0.000000266 -0.000000538 -0.000000308 21 6 -0.000000079 -0.000000738 -0.000000308 22 6 -0.000000047 -0.000001250 -0.000000617 23 6 -0.000000294 -0.000001382 -0.000000715 24 6 -0.000000492 -0.000001096 -0.000000641 25 6 -0.000000384 -0.000000759 -0.000000560 26 6 0.000000103 0.000000514 0.000000269 27 6 -0.000000177 0.000000365 -0.000000010 28 6 -0.000000298 0.000000566 0.000000192 29 6 -0.000000003 0.000000956 0.000000335 30 6 0.000000151 0.000001162 0.000000489 31 6 0.000000109 0.000000952 0.000000574 32 1 0.000001049 -0.000001170 0.000000140 33 1 0.000000970 0.000000223 0.000000638 34 1 -0.000000204 -0.000000172 -0.000000101 35 1 -0.000000035 0.000000965 0.000000376 36 1 -0.000000063 0.000000243 0.000000142 37 1 0.000000012 -0.000000547 -0.000000150 38 1 -0.000000081 -0.000001306 -0.000000546 39 1 -0.000000643 -0.000001292 -0.000000960 40 1 -0.000000517 -0.000000542 -0.000000595 41 1 -0.000000330 0.000000072 -0.000000179 42 1 -0.000000096 0.000001104 0.000000400 43 1 0.000000256 0.000001466 0.000000749 44 1 0.000000673 0.000000482 0.000000603 45 1 0.000000567 0.000000044 0.000000315 46 1 -0.000000835 0.000000577 -0.000000269 47 1 -0.000000814 0.000001069 -0.000000043 48 1 -0.000000683 0.000001029 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 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 0.000000645 RMS 0.000000141 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.64D-11 DEPred=-1.61D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00289 0.00332 0.00394 0.00456 0.00699 Eigenvalues --- 0.00881 0.01032 0.01298 0.01588 0.01664 Eigenvalues --- 0.01851 0.01967 0.02100 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02352 0.02486 Eigenvalues --- 0.02522 0.02907 0.03184 0.03368 0.04395 Eigenvalues --- 0.04783 0.04872 0.05224 0.05431 0.05544 Eigenvalues --- 0.05611 0.05999 0.06661 0.07111 0.07393 Eigenvalues --- 0.07730 0.08395 0.08539 0.09593 0.12730 Eigenvalues --- 0.15358 0.15462 0.15860 0.15968 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16112 0.16239 0.17318 0.17924 Eigenvalues --- 0.18894 0.19411 0.21489 0.22022 0.22075 Eigenvalues --- 0.22748 0.23039 0.23221 0.23402 0.23735 Eigenvalues --- 0.24122 0.24547 0.24805 0.24997 0.25034 Eigenvalues --- 0.25117 0.25327 0.25799 0.26598 0.27032 Eigenvalues --- 0.28317 0.29329 0.29483 0.30400 0.31096 Eigenvalues --- 0.33036 0.33378 0.33670 0.34524 0.34658 Eigenvalues --- 0.34700 0.34910 0.34981 0.35165 0.35488 Eigenvalues --- 0.35536 0.35571 0.35601 0.35623 0.35722 Eigenvalues --- 0.35923 0.36012 0.36114 0.36221 0.37402 Eigenvalues --- 0.38952 0.40567 0.41138 0.42753 0.42956 Eigenvalues --- 0.43417 0.45243 0.45938 0.46113 0.46699 Eigenvalues --- 0.47161 0.47313 0.47467 0.47888 0.48066 Eigenvalues --- 0.48614 0.48783 0.49963 0.51456 0.52596 Eigenvalues --- 0.52954 0.53310 0.54341 0.55907 0.59960 Eigenvalues --- 0.65020 0.66654 1.31035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.89494888D-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= 2.89084595D-03 Quartic linear search produced a step of -0.23551. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 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 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 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-3.12023 D28 0.01306 0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D30 0.92809 -0.00000 -0.00000 0.00001 0.00001 0.92810 D31 3.04306 -0.00000 -0.00000 0.00001 0.00001 3.04308 D32 -1.12151 -0.00000 -0.00000 0.00001 0.00001 -1.12150 D33 3.05367 -0.00000 -0.00000 0.00001 0.00001 3.05368 D34 -1.11454 -0.00000 -0.00000 0.00001 0.00001 -1.11453 D35 1.00407 -0.00000 -0.00000 0.00001 0.00001 1.00407 D36 -1.13926 0.00000 -0.00000 0.00001 0.00001 -1.13925 D37 0.97571 0.00000 -0.00000 0.00001 0.00001 0.97572 D38 3.09432 0.00000 -0.00000 0.00001 0.00001 3.09433 D39 -1.05559 0.00000 -0.00000 0.00000 0.00000 -1.05559 D40 1.07429 -0.00000 -0.00000 -0.00000 -0.00000 1.07429 D41 3.13975 0.00000 -0.00000 0.00000 0.00000 3.13975 D42 3.11829 -0.00000 -0.00000 -0.00000 -0.00000 3.11829 D43 -1.03501 -0.00000 -0.00000 -0.00000 -0.00000 -1.03501 D44 1.03045 0.00000 -0.00000 0.00000 -0.00000 1.03045 D45 1.00805 -0.00000 -0.00000 0.00000 -0.00000 1.00805 D46 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0.00431 D101 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00021 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.650178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926446 6.673985 2 9 0 -1.988313 10.819619 2.821636 3 9 0 2.368696 9.374713 -0.053921 4 8 0 1.084363 8.418111 4.471001 5 7 0 1.125699 11.198098 5.088903 6 7 0 2.144378 10.918951 5.933692 7 7 0 2.700467 12.625168 4.565917 8 7 0 -0.492534 7.381482 6.490045 9 7 0 3.769631 4.254566 11.989593 10 6 0 3.060441 11.797984 5.581482 11 6 0 1.478377 12.214643 4.284381 12 6 0 -0.101714 10.427986 5.116299 13 6 0 -0.055000 9.191335 4.180190 14 6 0 -1.351355 8.339599 4.374192 15 6 0 -1.369560 7.118395 3.444124 16 6 0 -1.478634 7.879731 5.803602 17 6 0 -2.193961 7.228442 8.034306 18 6 0 -0.874667 7.012499 7.765522 19 6 0 2.985505 4.722261 11.278230 20 6 0 0.120903 6.429455 8.682179 21 6 0 -0.114472 6.371077 10.060135 22 6 0 0.818273 5.809764 10.914040 23 6 0 2.013878 5.301507 10.396981 24 6 0 2.264297 5.361365 9.023454 25 6 0 1.322282 5.921855 8.177765 26 6 0 0.070379 9.649147 2.730458 27 6 0 1.179543 9.294246 1.966895 28 6 0 1.284300 9.733441 0.659018 29 6 0 0.321853 10.524082 0.058198 30 6 0 -0.789944 10.885363 0.808470 31 6 0 -0.892043 10.445696 2.114864 32 1 0 4.019569 11.849493 6.077607 33 1 0 0.822065 12.620347 3.528164 34 1 0 0.911359 7.972160 5.323317 35 1 0 -2.207654 8.975388 4.141061 36 1 0 -2.744240 7.002587 8.934899 37 1 0 -1.027509 6.781859 10.475329 38 1 0 0.628970 5.770631 11.980296 39 1 0 3.191462 4.967052 8.624166 40 1 0 1.510920 5.962847 7.112287 41 1 0 1.954263 8.676503 2.399714 42 1 0 0.442377 10.846398 -0.968791 43 1 0 -1.578155 11.502474 0.394371 44 1 0 -0.929900 11.080873 4.842129 45 1 0 -0.239422 10.104764 6.147356 46 1 0 -0.487766 6.499151 3.617000 47 1 0 -2.260840 6.514992 3.627512 48 1 0 -1.377732 7.428461 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647503 4.234263 4.799949 0.000000 5 N 5.482533 3.870506 5.596286 2.848129 0.000000 6 N 5.978622 5.174350 6.187609 3.085012 1.352515 7 N 7.666106 5.318569 5.658484 4.507785 2.188592 8 N 2.551342 5.245509 7.415059 2.763647 4.375892 9 N 9.341926 12.661172 13.161487 9.004166 10.140144 10 C 7.255862 5.836426 6.173210 4.069594 2.084640 11 C 6.630227 4.012935 5.261058 3.821483 1.343503 12 C 4.118040 2.996349 5.826103 2.421319 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875238 2.438905 3.849367 15 C 3.697657 3.803867 5.594805 2.960655 5.057232 16 C 1.734487 4.218393 7.165716 2.938475 4.278423 17 C 1.718345 6.333306 9.531198 4.985967 5.954302 18 C 2.539999 6.338484 8.788808 4.082575 5.355837 19 C 8.187284 11.551216 12.265537 7.975714 9.148939 20 C 3.984752 7.620255 9.489286 4.755736 6.054849 21 C 4.699587 8.700384 10.838915 6.071736 7.039269 22 C 6.072199 9.922831 11.636531 6.956079 7.941088 23 C 6.758094 10.190827 11.222222 6.759768 7.983379 24 C 6.291534 9.291919 9.925552 5.608990 7.130536 25 C 4.977336 7.977233 8.987650 4.475265 6.117062 26 C 5.273796 2.369921 3.620821 2.360742 3.012509 27 C 6.427627 3.618378 2.346115 2.654659 3.657114 28 C 7.590386 4.070221 1.346432 4.037485 4.668432 29 C 7.836243 3.613972 2.350146 4.948673 5.138916 30 C 6.924444 2.343768 3.605938 4.797342 4.699958 31 C 5.611083 1.356890 4.059932 3.683567 3.671826 32 H 8.044546 6.910617 6.815097 4.792807 3.126712 33 H 6.809619 3.411748 5.075189 4.314688 2.133282 34 H 4.117651 4.772266 5.745056 0.977366 3.241537 35 H 2.847758 2.278197 6.220957 3.355115 4.117049 36 H 2.453565 7.246596 10.609806 6.048827 6.882618 37 H 4.423288 8.706644 11.363195 6.571855 7.290614 38 H 6.768761 10.780700 12.682209 7.975340 8.786093 39 H 7.115190 9.734062 9.767989 5.796418 7.455964 40 H 4.919351 7.364954 7.983179 3.631345 5.625863 41 H 6.569715 4.507202 2.584488 2.261354 3.778452 42 H 8.867835 4.502923 2.591052 5.991666 6.106250 43 H 7.360818 2.554630 4.506214 5.763784 5.426058 44 H 4.183496 2.295840 6.145162 3.359360 2.073675 45 H 3.538829 3.824925 6.766911 2.721649 2.044323 46 H 4.193398 4.642272 5.468444 2.623607 5.181686 47 H 3.433338 4.387884 6.569897 3.940015 5.961191 48 H 4.592855 3.471643 4.882118 3.367348 5.264863 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447080 6.433799 0.000000 9 N 9.150378 11.239263 7.628150 0.000000 10 C 1.317543 1.358377 5.740610 9.923204 0.000000 11 C 2.200591 1.319582 5.666471 11.312955 2.087823 12 C 2.440104 3.603158 3.364685 10.017015 3.477429 13 C 3.301013 4.419569 2.966890 9.999313 4.297000 14 C 4.615761 5.900858 2.476367 10.045214 5.734276 15 C 5.743687 6.938882 3.180571 10.374867 6.789091 16 C 4.730750 6.443285 1.300711 8.885526 6.000437 17 C 6.070719 8.069064 2.302828 7.749365 7.382804 18 C 5.265986 7.383841 1.381671 6.857002 6.569320 19 C 8.226210 10.372671 6.488059 1.157424 9.084293 20 C 5.639522 7.873031 2.467409 5.383526 6.861217 21 C 6.543172 8.787717 3.729530 4.825835 7.719438 22 C 7.257149 9.502160 4.874448 3.505135 8.325999 23 C 7.175909 9.386625 5.086506 2.591363 8.154050 24 C 6.359856 8.533622 4.254309 3.505569 7.342415 25 C 5.539194 7.738168 2.876189 4.826946 6.655131 26 C 4.021764 4.375268 4.426474 11.336558 4.656856 27 C 4.393865 4.490342 5.187812 11.513531 4.782439 28 C 5.474245 5.062754 6.533738 12.828752 5.625626 29 C 6.164329 5.512885 7.204708 13.912304 6.295185 30 C 5.905868 5.415561 6.681761 13.775874 6.199999 31 C 4.901762 4.864554 5.356419 12.552752 5.428467 32 H 2.098323 2.151024 6.363356 9.627926 1.081073 33 H 3.229524 2.146008 6.160083 12.258475 3.146860 34 H 3.252149 5.042325 1.918612 8.150428 4.395694 35 H 5.092264 6.131154 3.316609 10.936798 6.147738 36 H 6.945772 8.963607 3.345303 7.701512 8.242303 37 H 6.913962 9.108414 4.065493 5.629633 8.113111 38 H 8.084743 10.307705 5.830562 3.487447 9.120627 39 H 6.615145 8.680852 4.894464 3.488268 7.479086 40 H 5.133549 7.230874 2.532497 5.639868 6.228419 41 H 4.189716 4.565218 4.939100 10.715170 4.592485 42 H 7.109596 6.236665 8.277315 14.914510 7.117996 43 H 6.699390 6.080201 7.437633 14.682648 6.964914 44 H 3.266331 3.954833 4.073378 10.943962 4.121130 45 H 2.528054 4.182862 2.756405 9.188528 3.751840 46 H 5.641797 6.970893 3.005482 9.657324 6.672824 47 H 6.642234 7.926501 3.474451 10.554644 7.748809 48 H 6.090201 6.952534 4.187048 11.338844 6.994659 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391532 1.551704 0.000000 14 C 4.799105 2.544344 1.563211 0.000000 15 C 5.898179 3.918800 2.562605 1.535154 0.000000 16 C 5.462912 2.976894 2.526362 1.506948 2.481667 17 C 7.239489 4.809298 4.825175 3.916770 4.664924 18 C 6.687112 4.391058 4.274785 3.672811 4.350933 19 C 10.359591 8.947379 8.921852 8.919597 9.277999 20 C 7.392683 5.362211 5.284584 4.937098 5.489384 21 C 8.369216 6.395326 6.521591 6.142874 6.775348 22 C 9.241785 7.469146 7.585668 7.340092 7.892958 23 C 9.243489 7.657814 7.619679 7.538487 7.942982 24 C 8.369223 6.821621 6.595833 6.599882 6.886291 25 C 7.401485 5.630768 5.344811 5.240323 5.575400 26 C 3.313442 2.515639 1.525462 2.537342 2.997907 27 C 3.740155 3.584094 2.536407 3.621032 3.662575 28 C 4.397418 4.719193 3.806082 4.763612 4.651694 29 C 4.696399 5.076714 4.348454 5.118535 5.091569 30 C 4.358236 4.386370 3.844265 4.417066 4.633862 31 C 3.668088 3.103795 2.557271 3.122688 3.614676 32 H 3.131557 4.464276 5.221887 6.638358 7.639452 33 H 1.080373 2.860417 3.598959 4.874867 5.922986 34 H 4.404493 2.664629 1.930537 2.481072 3.076178 35 H 4.909189 2.737903 2.163812 1.091708 2.153264 36 H 8.162313 5.770443 5.884717 4.952553 5.661429 37 H 8.609439 6.547560 6.810295 6.305180 7.047560 38 H 10.073425 8.327022 8.544628 8.268862 8.869996 39 H 8.619511 7.278182 6.937796 7.076266 7.229388 40 H 6.861710 5.149953 4.633836 4.619386 4.804985 41 H 4.036938 3.830740 2.733548 3.865123 3.816581 42 H 5.526410 6.123678 5.431264 6.168387 6.054332 43 H 4.998174 5.062707 4.689753 5.088633 5.344590 44 H 2.719617 1.089644 2.184941 2.812681 4.224802 45 H 3.297438 1.089273 2.176719 2.737940 4.183668 46 H 6.080950 4.222875 2.784299 2.169418 1.091289 47 H 6.848302 4.710609 3.511979 2.171149 1.091836 48 H 5.884188 4.244410 2.834409 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792163 24 C 5.542485 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753893 2.487174 3.717286 1.398358 26 C 3.869688 6.254426 5.761674 10.287690 6.766975 27 C 4.877200 7.243034 6.561266 10.529268 7.377179 28 C 6.126728 8.530428 7.909935 11.864809 8.754481 29 C 6.576018 8.989375 8.553696 12.909116 9.548790 30 C 5.870219 8.219309 7.962841 12.722174 9.092857 31 C 4.531563 6.861888 6.611889 11.478691 7.764398 32 H 6.787070 7.986910 7.085133 8.883310 7.166603 33 H 5.739711 7.646854 7.230634 11.274917 8.085953 34 H 2.439525 4.188746 3.174146 7.094005 3.779777 35 H 2.120372 4.267243 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932813 37 H 4.820152 2.742014 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673056 3.401434 39 H 6.184584 5.870656 4.631904 2.673274 3.401518 40 H 3.784776 4.022188 2.686914 4.590046 2.148123 41 H 4.899600 7.145157 6.289964 9.773818 6.919523 42 H 7.639157 10.054633 9.629207 13.927027 10.618567 43 H 6.511064 8.775828 8.659597 13.610901 9.864586 44 H 3.387160 5.160336 5.010084 9.858282 6.122569 45 H 2.569939 3.956518 3.547408 8.105390 4.479180 46 H 2.769305 4.791196 4.198030 8.597406 5.102095 47 H 2.685094 4.464675 4.392279 9.448360 5.588352 48 H 3.436943 5.698703 5.407160 10.257751 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031443 9.070348 9.025228 7.924654 6.718119 27 C 8.701719 9.608513 9.365064 8.151028 7.068825 28 C 10.081819 10.989901 10.723911 9.488900 8.429780 29 C 10.838661 11.845697 11.705925 10.526279 9.386624 30 C 10.316412 11.422374 11.444668 10.359966 9.132602 31 C 8.962950 10.091707 10.173521 9.140105 7.882077 32 H 7.934978 8.373632 8.096661 7.338582 6.842727 33 H 9.088296 10.046652 10.107744 9.217975 8.169382 34 H 5.104238 5.995066 5.838665 4.726278 3.538430 35 H 6.797006 8.065398 8.393764 7.543027 6.170858 36 H 2.929273 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055519 8.680463 7.413514 6.432212 42 H 11.915360 12.911649 12.743478 11.543394 10.425203 43 H 11.040860 12.198903 12.304751 11.266708 10.006850 44 H 7.076347 8.228536 8.539513 7.771688 6.543260 45 H 5.409794 6.502847 6.797643 6.086080 4.904916 46 H 6.455211 7.444984 7.325348 6.172370 4.940660 47 H 6.782791 7.941774 8.097622 7.136099 5.821974 48 H 7.837322 8.942434 8.944950 7.838056 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625036 5.611861 6.428101 7.187704 7.198942 33 H 3.166922 3.691653 4.096326 4.084752 3.606311 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037545 4.989290 5.046447 4.094395 36 H 7.308998 8.318705 9.600881 10.029840 9.215969 37 H 8.331249 9.142024 10.507914 11.150858 10.504444 38 H 10.045616 10.629542 12.012687 12.838459 12.368650 39 H 8.148557 8.190951 9.476251 10.606180 10.581263 40 H 5.904608 6.138655 7.477528 8.484039 8.322455 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921044 4.976233 4.040819 45 H 3.461034 4.488502 5.708018 6.129331 5.423663 46 H 3.319632 3.649015 4.727632 5.433288 5.217088 47 H 4.007769 4.724207 5.633684 5.956770 5.404690 48 H 2.671902 3.194773 3.927224 4.236236 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465130 0.000000 33 H 3.108809 4.161478 0.000000 34 H 4.434502 5.026294 4.983592 0.000000 35 H 2.828094 7.126639 4.779181 3.483164 0.000000 36 H 7.861203 8.798053 8.573829 5.229436 5.211598 37 H 9.129043 8.396063 9.261315 5.631985 6.806413 38 H 11.022543 9.126361 10.880920 7.017253 8.931433 39 H 9.437244 7.385034 9.495062 5.012500 8.081797 40 H 7.130527 6.482012 7.592284 2.756307 5.633061 41 H 3.363428 5.278281 4.255488 3.182955 4.521413 42 H 3.383810 7.965816 4.849089 6.933384 6.052598 43 H 2.132515 7.984616 4.102603 6.554029 4.562906 44 H 2.800510 5.158917 2.676914 3.644979 2.560707 45 H 4.099164 4.603036 3.783527 2.559558 3.028968 46 H 4.242060 7.415983 6.260398 2.653078 3.060131 47 H 4.428560 8.596709 6.840288 3.880971 2.513983 48 H 3.069155 7.887747 5.750849 3.754139 2.473931 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814545 10.098912 7.350816 5.456082 42 H 11.091100 12.233108 13.909604 11.582272 9.502352 43 H 9.723649 11.145094 13.113316 11.540819 9.239061 44 H 6.055990 7.086888 9.032285 8.286630 6.107816 45 H 4.864979 5.513087 7.318606 6.655948 4.598942 46 H 5.798722 6.885341 8.468917 6.399669 4.061946 47 H 5.351616 6.963112 8.869841 7.555811 5.164755 48 H 6.691858 8.110825 9.929623 8.105699 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975359 4.514480 0.000000 45 H 4.571324 7.187102 6.069813 1.770076 0.000000 46 H 3.490866 6.386956 6.050414 4.763255 4.411895 47 H 4.893538 6.869823 5.982828 4.908561 4.829308 48 H 3.558061 5.131253 4.544437 4.417565 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724518 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4440917772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3273 3012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2836 2414. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000015 0.000000586 0.000000223 2 9 0.000000339 0.000001112 0.000000624 3 9 -0.000000450 0.000000410 -0.000000074 4 8 -0.000000122 -0.000000027 -0.000000066 5 7 0.000000368 0.000000236 0.000000688 6 7 0.000000825 -0.000000506 0.000000316 7 7 0.000000995 -0.000000446 0.000000543 8 7 -0.000000268 -0.000000257 -0.000000236 9 7 -0.000000522 -0.000002123 -0.000001217 10 6 0.000000978 -0.000000948 0.000000239 11 6 0.000001269 -0.000000427 0.000000204 12 6 0.000000565 -0.000000107 0.000000203 13 6 0.000000016 0.000000512 0.000000069 14 6 -0.000000152 0.000000521 0.000000226 15 6 -0.000000705 0.000000779 -0.000000082 16 6 -0.000000247 0.000000783 0.000000088 17 6 -0.000000049 0.000000477 0.000000143 18 6 -0.000000186 -0.000000063 -0.000000101 19 6 -0.000000289 -0.000001856 -0.000000864 20 6 -0.000000260 -0.000000520 -0.000000199 21 6 -0.000000168 -0.000000791 -0.000000459 22 6 -0.000000085 -0.000001087 -0.000000556 23 6 -0.000000419 -0.000001338 -0.000000748 24 6 -0.000000547 -0.000001212 -0.000000860 25 6 -0.000000338 -0.000000647 -0.000000554 26 6 0.000000009 0.000000562 0.000000209 27 6 -0.000000203 0.000000341 -0.000000003 28 6 -0.000000148 0.000000498 0.000000157 29 6 -0.000000081 0.000001019 0.000000342 30 6 0.000000162 0.000001135 0.000000483 31 6 0.000000131 0.000000993 0.000000612 32 1 0.000001031 -0.000001166 0.000000123 33 1 0.000000912 0.000000265 0.000000693 34 1 -0.000000067 -0.000000091 -0.000000169 35 1 0.000000023 0.000001048 0.000000460 36 1 0.000000041 0.000000307 0.000000109 37 1 0.000000086 -0.000000443 -0.000000160 38 1 -0.000000013 -0.000001221 -0.000000506 39 1 -0.000000661 -0.000001411 -0.000000955 40 1 -0.000000576 -0.000000635 -0.000000633 41 1 -0.000000309 0.000000074 -0.000000152 42 1 -0.000000079 0.000001103 0.000000398 43 1 0.000000253 0.000001451 0.000000754 44 1 0.000000706 0.000000558 0.000000692 45 1 0.000000587 -0.000000096 0.000000321 46 1 -0.000000831 0.000000591 -0.000000323 47 1 -0.000000804 0.000001047 -0.000000018 48 1 -0.000000703 0.000001012 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 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 0.000000318 RMS 0.000000070 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 90 171 DE= 4.18D-11 DEPred=-1.65D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00291 0.00344 0.00394 0.00457 0.00648 Eigenvalues --- 0.00879 0.01028 0.01300 0.01565 0.01662 Eigenvalues --- 0.01849 0.01968 0.02105 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02300 0.02324 0.02351 0.02483 Eigenvalues --- 0.02521 0.02908 0.03192 0.03366 0.04403 Eigenvalues --- 0.04783 0.04844 0.05228 0.05433 0.05544 Eigenvalues --- 0.05612 0.05987 0.06661 0.07111 0.07338 Eigenvalues --- 0.07724 0.08378 0.08533 0.09595 0.12738 Eigenvalues --- 0.15352 0.15526 0.15860 0.15968 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16116 0.16244 0.17300 0.17927 Eigenvalues --- 0.18883 0.19411 0.21497 0.22023 0.22088 Eigenvalues --- 0.22720 0.23026 0.23217 0.23404 0.23737 Eigenvalues --- 0.24118 0.24517 0.24778 0.24998 0.25034 Eigenvalues --- 0.25082 0.25325 0.25800 0.26658 0.26981 Eigenvalues --- 0.28327 0.29327 0.29483 0.30398 0.31117 Eigenvalues --- 0.33037 0.33321 0.33678 0.34535 0.34660 Eigenvalues --- 0.34698 0.34915 0.34983 0.35167 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35717 Eigenvalues --- 0.35927 0.36008 0.36112 0.36222 0.37403 Eigenvalues --- 0.38987 0.40568 0.41137 0.42774 0.42972 Eigenvalues --- 0.43412 0.45260 0.45971 0.46115 0.46697 Eigenvalues --- 0.47187 0.47350 0.47467 0.47888 0.48090 Eigenvalues --- 0.48614 0.48746 0.49966 0.51444 0.52577 Eigenvalues --- 0.52946 0.53350 0.54333 0.55909 0.59971 Eigenvalues --- 0.64931 0.66680 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.00231406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91118669D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89711 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88247 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11342 0.00000 0.00000 0.00001 0.00001 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00000 0.00000 1.27260 D6 -0.83468 0.00000 0.00000 0.00000 0.00000 -0.83468 D7 -2.93359 -0.00000 0.00000 0.00000 0.00000 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 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0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.196755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926462 6.673989 2 9 0 -1.988323 10.819610 2.821629 3 9 0 2.368700 9.374729 -0.053918 4 8 0 1.084362 8.418116 4.470998 5 7 0 1.125690 11.198092 5.088915 6 7 0 2.144350 10.918952 5.933731 7 7 0 2.700483 12.625135 4.565932 8 7 0 -0.492537 7.381472 6.490037 9 7 0 3.769640 4.254574 11.989585 10 6 0 3.060428 11.797968 5.581522 11 6 0 1.478396 12.214615 4.284377 12 6 0 -0.101725 10.427983 5.116297 13 6 0 -0.055005 9.191335 4.180186 14 6 0 -1.351357 8.339592 4.374187 15 6 0 -1.369558 7.118388 3.444119 16 6 0 -1.478635 7.879728 5.803598 17 6 0 -2.193955 7.228463 8.034310 18 6 0 -0.874665 7.012504 7.765519 19 6 0 2.985512 4.722268 11.278222 20 6 0 0.120905 6.429459 8.682175 21 6 0 -0.114463 6.371090 10.060133 22 6 0 0.818283 5.809779 10.914037 23 6 0 2.013883 5.301512 10.396975 24 6 0 2.264296 5.361361 9.023446 25 6 0 1.322280 5.921851 8.177758 26 6 0 0.070374 9.649148 2.730455 27 6 0 1.179542 9.294252 1.966894 28 6 0 1.284301 9.733451 0.659018 29 6 0 0.321852 10.524090 0.058198 30 6 0 -0.789948 10.885365 0.808467 31 6 0 -0.892050 10.445695 2.114860 32 1 0 4.019546 11.849480 6.077665 33 1 0 0.822103 12.620310 3.528139 34 1 0 0.911359 7.972163 5.323313 35 1 0 -2.207658 8.975379 4.141055 36 1 0 -2.744230 7.002621 8.934910 37 1 0 -1.027497 6.781880 10.475328 38 1 0 0.628986 5.770654 11.980293 39 1 0 3.191457 4.967040 8.624156 40 1 0 1.510913 5.962836 7.112280 41 1 0 1.954263 8.676512 2.399714 42 1 0 0.442379 10.846409 -0.968791 43 1 0 -1.578161 11.502473 0.394367 44 1 0 -0.929909 11.080873 4.842123 45 1 0 -0.239441 10.104758 6.147352 46 1 0 -0.487759 6.499150 3.616991 47 1 0 -2.260833 6.514978 3.627512 48 1 0 -1.377737 7.428453 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482508 3.870519 5.596290 2.848121 0.000000 6 N 5.978582 5.174363 6.187641 3.085019 1.352516 7 N 7.666082 5.318592 5.658466 4.507757 2.188592 8 N 2.551342 5.245511 7.415059 2.763650 4.375887 9 N 9.341927 12.661171 13.161481 9.004163 10.140126 10 C 7.255826 5.836445 6.173230 4.069583 2.084640 11 C 6.630211 4.012955 5.261027 3.821451 1.343503 12 C 4.118020 2.996352 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994437 5.875240 2.438907 3.849366 15 C 3.697669 3.803868 5.594811 2.960658 5.057233 16 C 1.734487 4.218392 7.165718 2.938475 4.278414 17 C 1.718345 6.333299 9.531197 4.985964 5.954272 18 C 2.539999 6.338482 8.788807 4.082573 5.355817 19 C 8.187284 11.551216 12.265532 7.975711 9.148921 20 C 3.984752 7.620254 9.489285 4.755735 6.054830 21 C 4.699586 8.700381 10.838910 6.071731 7.039242 22 C 6.072199 9.922828 11.636525 6.956074 7.941061 23 C 6.758094 10.190826 11.222218 6.759766 7.983360 24 C 6.291534 9.291921 9.925551 5.608991 7.130524 25 C 4.977335 7.977234 8.987651 4.475267 6.117051 26 C 5.273792 2.369922 3.620821 2.360742 3.012516 27 C 6.427625 3.618378 2.346115 2.654658 3.657119 28 C 7.590386 4.070221 1.346432 4.037484 4.668439 29 C 7.836241 3.613972 2.350146 4.948672 5.138925 30 C 6.924441 2.343768 3.605938 4.797342 4.699969 31 C 5.611078 1.356890 4.059933 3.683567 3.671836 32 H 8.044504 6.910636 6.815130 4.792801 3.126713 33 H 6.809614 3.411770 5.075125 4.314649 2.133282 34 H 4.117650 4.772268 5.745054 0.977366 3.241527 35 H 2.847755 2.278197 6.220959 3.355115 4.117050 36 H 2.453566 7.246586 10.609806 6.048822 6.882582 37 H 4.423287 8.706639 11.363188 6.571849 7.290582 38 H 6.768761 10.780696 12.682201 7.975333 8.786062 39 H 7.115190 9.734065 9.767990 5.796421 7.455959 40 H 4.919350 7.364957 7.983183 3.631351 5.625860 41 H 6.569714 4.507202 2.584488 2.261352 3.778453 42 H 8.867835 4.502923 2.591051 5.991665 6.106259 43 H 7.360815 2.554630 4.506214 5.763783 5.426070 44 H 4.183481 2.295843 6.145158 3.359359 2.073676 45 H 3.538798 3.824923 6.766912 2.721650 2.044321 46 H 4.193414 4.642270 5.468444 2.623608 5.181682 47 H 3.433354 4.387889 6.569906 3.940017 5.961191 48 H 4.592863 3.471643 4.882131 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447068 6.433782 0.000000 9 N 9.150348 11.239217 7.628149 0.000000 10 C 1.317543 1.358377 5.740592 9.923157 0.000000 11 C 2.200591 1.319582 5.666461 11.312925 2.087823 12 C 2.440103 3.603158 3.364688 10.017012 3.477429 13 C 3.301021 4.419559 2.966892 9.999311 4.297000 14 C 4.615760 5.900852 2.476366 10.045211 5.734272 15 C 5.743693 6.938874 3.180566 10.374863 6.789090 16 C 4.730734 6.443271 1.300711 8.885526 6.000419 17 C 6.070670 8.069030 2.302828 7.749366 7.382757 18 C 5.265951 7.383812 1.381671 6.857002 6.569283 19 C 8.226180 10.372627 6.488059 1.157424 9.084247 20 C 5.639488 7.872997 2.467409 5.383526 6.861176 21 C 6.543125 8.787676 3.729530 4.825835 7.719385 22 C 7.257104 9.502115 4.874448 3.505135 8.325944 23 C 7.175877 9.386583 5.086506 2.591364 8.154005 24 C 6.359839 8.533587 4.254308 3.505569 7.342383 25 C 5.539177 7.738136 2.876188 4.826946 6.655100 26 C 4.021785 4.375266 4.426475 11.336555 4.656870 27 C 4.393893 4.490328 5.187812 11.513526 4.782454 28 C 5.474275 5.062745 6.533739 12.828747 5.625647 29 C 6.164357 5.512889 7.204710 13.912299 6.295210 30 C 5.905892 5.415576 6.681763 13.775871 6.200024 31 C 4.901782 4.864567 5.356421 12.552749 5.428487 32 H 2.098323 2.151024 6.363335 9.627868 1.081073 33 H 3.229524 2.146008 6.160076 12.258449 3.146860 34 H 3.252145 5.042295 1.918615 8.150424 4.395675 35 H 5.092262 6.131157 3.316609 10.936796 6.147739 36 H 6.945714 8.963567 3.345303 7.701513 8.242246 37 H 6.913905 9.108371 4.065493 5.629633 8.113052 38 H 8.084691 10.307656 5.830563 3.487448 9.120565 39 H 6.615140 8.680821 4.894462 3.488268 7.479062 40 H 5.133547 7.230850 2.532493 5.639868 6.228401 41 H 4.189743 4.565192 4.939099 10.715164 4.592493 42 H 7.109625 6.236671 8.277317 14.914505 7.118023 43 H 6.699412 6.080224 7.437635 14.682645 6.964941 44 H 3.266327 3.954842 4.073387 10.943963 4.121132 45 H 2.528043 4.182863 2.756407 9.188529 3.751834 46 H 5.641802 6.970873 3.005480 9.657323 6.672817 47 H 6.642234 7.926494 3.474440 10.554634 7.748804 48 H 6.090218 6.952534 4.187045 11.338842 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918801 2.562607 1.535154 0.000000 16 C 5.462903 2.976889 2.526361 1.506947 2.481668 17 C 7.239466 4.809279 4.825168 3.916770 4.664933 18 C 6.687092 4.391049 4.274782 3.672810 4.350935 19 C 10.359562 8.947376 8.921850 8.919595 9.277996 20 C 7.392660 5.362205 5.284582 4.937097 5.489384 21 C 8.369189 6.395315 6.521586 6.142873 6.775349 22 C 9.241756 7.469138 7.585664 7.340091 7.892958 23 C 9.243462 7.657811 7.619677 7.538485 7.942980 24 C 8.369199 6.821622 6.595833 6.599880 6.886286 25 C 7.401464 5.630769 5.344812 5.240321 5.575395 26 C 3.313430 2.515639 1.525462 2.537343 2.997911 27 C 3.740128 3.584093 2.536407 3.621033 3.662579 28 C 4.397394 4.719192 3.806082 4.763614 4.651700 29 C 4.696388 5.076714 4.348454 5.118537 5.091576 30 C 4.358239 4.386371 3.844265 4.417069 4.633867 31 C 3.668092 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221889 6.638354 7.639453 33 H 1.080373 2.860420 3.598939 4.874861 5.922971 34 H 4.404465 2.664629 1.930538 2.481074 3.076180 35 H 4.909194 2.737902 2.163812 1.091708 2.153264 36 H 8.162285 5.770420 5.884709 4.952553 5.661440 37 H 8.609412 6.547544 6.810288 6.305179 7.047563 38 H 10.073393 8.327011 8.544622 8.268861 8.869996 39 H 8.619489 7.278188 6.937799 7.076264 7.229381 40 H 6.861692 5.149959 4.633840 4.619384 4.804978 41 H 4.036902 3.830739 2.733548 3.865124 3.816585 42 H 5.526400 6.123677 5.431264 6.168389 6.054340 43 H 4.998186 5.062707 4.689753 5.088636 5.344595 44 H 2.719629 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080929 4.222874 2.784299 2.169418 1.091289 47 H 6.848296 4.710609 3.511981 2.171149 1.091836 48 H 5.884184 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287687 6.766973 27 C 4.877200 7.243032 6.561265 10.529264 7.377177 28 C 6.126729 8.530426 7.909934 11.864804 8.754479 29 C 6.576019 8.989373 8.553695 12.909112 9.548789 30 C 5.870220 8.219306 7.962839 12.722171 9.092856 31 C 4.531562 6.861883 6.611887 11.478689 7.764396 32 H 6.787049 7.986855 7.085089 8.883252 7.166554 33 H 5.739707 7.646843 7.230623 11.274892 8.085938 34 H 2.439527 4.188744 3.174146 7.094003 3.779776 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742012 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022188 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773813 6.919520 42 H 7.639158 10.054632 9.629206 13.927023 10.618566 43 H 6.511064 8.775824 8.659596 13.610899 9.864585 44 H 3.387162 5.160324 5.010082 9.858283 6.122569 45 H 2.569928 3.956490 3.547395 8.105390 4.479174 46 H 2.769310 4.791212 4.198037 8.597405 5.102099 47 H 2.685093 4.464684 4.392277 9.448350 5.588346 48 H 3.436944 5.698710 5.407162 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031439 9.070344 9.025226 7.924654 6.718119 27 C 8.701714 9.608508 9.365061 8.151027 7.068825 28 C 10.081814 10.989895 10.723907 9.488900 8.429780 29 C 10.838657 11.845692 11.705922 10.526278 9.386625 30 C 10.316408 11.422370 11.444666 10.359967 9.132603 31 C 8.962946 10.091703 10.173519 9.140105 7.882078 32 H 7.934912 8.373563 8.096604 7.338543 6.842691 33 H 9.088281 10.046633 10.107723 9.217953 8.169363 34 H 5.104234 5.995061 5.838663 4.726278 3.538431 35 H 6.797004 8.065397 8.393762 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271329 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055512 8.680459 7.413512 6.432212 42 H 11.915356 12.911644 12.743475 11.543393 10.425203 43 H 11.040857 12.198900 12.304749 11.266708 10.006851 44 H 7.076343 8.228532 8.539514 7.771693 6.543265 45 H 5.409783 6.502839 6.797642 6.086085 4.904919 46 H 6.455217 7.444988 7.325349 6.172367 4.940659 47 H 6.782788 7.941770 8.097613 7.136086 5.821962 48 H 7.837323 8.942435 8.944949 7.838054 6.554896 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611884 6.428132 7.187738 7.198972 33 H 3.166891 3.691600 4.096271 4.084713 3.606295 34 H 3.200383 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308992 8.318702 9.600879 10.029837 9.215964 37 H 8.331243 9.142017 10.507908 11.150851 10.504438 38 H 10.045610 10.629535 12.012680 12.838452 12.368644 39 H 8.148559 8.190952 9.476252 10.606182 10.581265 40 H 5.904611 6.138658 7.477531 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319630 3.649014 4.727632 5.433289 5.217088 47 H 4.007775 4.724213 5.633693 5.956782 5.404701 48 H 2.671910 3.194784 3.927236 4.236248 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434503 5.026277 4.983562 0.000000 35 H 2.828095 7.126639 4.779189 3.483166 0.000000 36 H 7.861197 8.797985 8.573817 5.229434 5.211595 37 H 9.129037 8.395990 9.261302 5.631980 6.806411 38 H 11.022538 9.126283 10.880901 7.017248 8.931431 39 H 9.437247 7.385006 9.495039 5.012502 8.081796 40 H 7.130529 6.481993 7.592264 2.756312 5.633059 41 H 3.363428 5.278299 4.255429 3.182952 4.521413 42 H 3.383810 7.965853 4.849051 6.933383 6.052601 43 H 2.132515 7.984648 4.102603 6.554029 4.562909 44 H 2.800509 5.158917 2.676932 3.644981 2.560712 45 H 4.099162 4.603029 3.783537 2.559560 3.028961 46 H 4.242059 7.415978 6.260370 2.653079 3.060131 47 H 4.428568 8.596704 6.840281 3.880970 2.513986 48 H 3.069162 7.887762 5.750836 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708576 2.455898 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814537 10.098904 7.350817 5.456085 42 H 11.091099 12.233102 13.909597 11.582273 9.502355 43 H 9.723644 11.145088 13.113311 11.540821 9.239063 44 H 6.055973 7.086879 9.032278 8.286639 6.107824 45 H 4.864946 5.513069 7.318595 6.655957 4.598950 46 H 5.798742 6.885350 8.468922 6.399664 4.061940 47 H 5.351630 6.963113 8.869838 7.555795 5.164739 48 H 6.691868 8.110827 9.929624 8.105696 5.719936 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490865 6.386956 6.050414 4.763258 4.411893 47 H 4.893541 6.869836 5.982839 4.908567 4.829300 48 H 3.558072 5.131264 4.544443 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451217081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000001 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3493 3351. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2860 883. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000163 0.000000778 0.000000268 2 9 0.000000404 0.000001145 0.000000711 3 9 -0.000000414 0.000000363 -0.000000092 4 8 -0.000000109 -0.000000084 -0.000000168 5 7 0.000000853 -0.000000055 0.000000332 6 7 0.000000853 -0.000000880 0.000000171 7 7 0.000000927 -0.000000545 0.000000408 8 7 -0.000000246 0.000000265 0.000000107 9 7 -0.000000545 -0.000002114 -0.000001211 10 6 0.000000921 -0.000000750 0.000000217 11 6 0.000000943 0.000000038 0.000000613 12 6 0.000000439 0.000000168 0.000000334 13 6 -0.000000012 0.000000264 0.000000210 14 6 -0.000000170 0.000000629 0.000000112 15 6 -0.000000651 0.000000951 -0.000000045 16 6 0.000000078 0.000000325 0.000000236 17 6 -0.000000090 0.000000248 0.000000115 18 6 -0.000000017 -0.000000082 -0.000000452 19 6 -0.000000214 -0.000001924 -0.000000821 20 6 -0.000000211 -0.000000495 -0.000000346 21 6 -0.000000097 -0.000000714 -0.000000325 22 6 -0.000000281 -0.000001064 -0.000000491 23 6 -0.000000398 -0.000001329 -0.000000855 24 6 -0.000000468 -0.000001144 -0.000000896 25 6 -0.000000446 -0.000000714 -0.000000581 26 6 -0.000000011 0.000000527 0.000000264 27 6 -0.000000122 0.000000359 -0.000000012 28 6 -0.000000264 0.000000612 0.000000069 29 6 -0.000000048 0.000000924 0.000000378 30 6 0.000000177 0.000001151 0.000000557 31 6 0.000000083 0.000000975 0.000000437 32 1 0.000001049 -0.000001204 0.000000148 33 1 0.000000972 0.000000214 0.000000767 34 1 -0.000000295 -0.000000140 -0.000000144 35 1 -0.000000014 0.000001027 0.000000342 36 1 -0.000000084 0.000000244 0.000000097 37 1 0.000000093 -0.000000540 -0.000000132 38 1 -0.000000035 -0.000001272 -0.000000499 39 1 -0.000000632 -0.000001385 -0.000000960 40 1 -0.000000540 -0.000000640 -0.000000538 41 1 -0.000000330 0.000000067 -0.000000169 42 1 -0.000000098 0.000001096 0.000000406 43 1 0.000000276 0.000001453 0.000000758 44 1 0.000000649 0.000000503 0.000000621 45 1 0.000000553 0.000000037 0.000000352 46 1 -0.000000786 0.000000562 -0.000000238 47 1 -0.000000792 0.000001090 -0.000000041 48 1 -0.000000683 0.000001058 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 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 0.000000433 RMS 0.000000096 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.23D-11 DEPred=-2.20D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00291 0.00344 0.00394 0.00457 0.00648 Eigenvalues --- 0.00879 0.01028 0.01300 0.01565 0.01662 Eigenvalues --- 0.01849 0.01968 0.02105 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02300 0.02324 0.02351 0.02483 Eigenvalues --- 0.02521 0.02908 0.03192 0.03366 0.04403 Eigenvalues --- 0.04783 0.04844 0.05228 0.05433 0.05544 Eigenvalues --- 0.05612 0.05987 0.06661 0.07111 0.07338 Eigenvalues --- 0.07724 0.08378 0.08533 0.09595 0.12738 Eigenvalues --- 0.15352 0.15526 0.15860 0.15968 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16116 0.16244 0.17300 0.17927 Eigenvalues --- 0.18883 0.19411 0.21497 0.22023 0.22088 Eigenvalues --- 0.22720 0.23026 0.23217 0.23404 0.23737 Eigenvalues --- 0.24118 0.24517 0.24778 0.24998 0.25034 Eigenvalues --- 0.25082 0.25325 0.25800 0.26658 0.26981 Eigenvalues --- 0.28327 0.29327 0.29483 0.30398 0.31117 Eigenvalues --- 0.33037 0.33321 0.33678 0.34535 0.34660 Eigenvalues --- 0.34698 0.34915 0.34983 0.35167 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35717 Eigenvalues --- 0.35927 0.36008 0.36112 0.36222 0.37403 Eigenvalues --- 0.38987 0.40568 0.41137 0.42774 0.42972 Eigenvalues --- 0.43412 0.45260 0.45971 0.46115 0.46697 Eigenvalues --- 0.47187 0.47350 0.47467 0.47888 0.48090 Eigenvalues --- 0.48614 0.48746 0.49966 0.51444 0.52577 Eigenvalues --- 0.52946 0.53350 0.54333 0.55909 0.59971 Eigenvalues --- 0.64931 0.66680 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.01701614D-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= 2.91118670D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.061975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926405 6.673967 2 9 0 -1.988299 10.819643 2.821658 3 9 0 2.368670 9.374701 -0.053941 4 8 0 1.084361 8.418086 4.470983 5 7 0 1.125721 11.198077 5.088906 6 7 0 2.144419 10.918906 5.933664 7 7 0 2.700483 12.625153 4.565917 8 7 0 -0.492534 7.381484 6.490044 9 7 0 3.769636 4.254627 11.989625 10 6 0 3.060477 11.797942 5.581454 11 6 0 1.478385 12.214639 4.284399 12 6 0 -0.101693 10.427966 5.116307 13 6 0 -0.054996 9.191325 4.180186 14 6 0 -1.351358 8.339600 4.374190 15 6 0 -1.369585 7.118405 3.444110 16 6 0 -1.478636 7.879722 5.803597 17 6 0 -2.193972 7.228406 8.034289 18 6 0 -0.874672 7.012487 7.765516 19 6 0 2.985508 4.722310 11.278255 20 6 0 0.120899 6.429457 8.682180 21 6 0 -0.114502 6.371040 10.060130 22 6 0 0.818244 5.809743 10.914043 23 6 0 2.013879 5.301539 10.396998 24 6 0 2.264325 5.361437 9.023477 25 6 0 1.322307 5.921911 8.177780 26 6 0 0.070378 9.649148 2.730458 27 6 0 1.179533 9.294236 1.966884 28 6 0 1.284285 9.733439 0.659008 29 6 0 0.321843 10.524096 0.058201 30 6 0 -0.789944 10.885386 0.808483 31 6 0 -0.892038 10.445712 2.114876 32 1 0 4.019617 11.849436 6.077556 33 1 0 0.822056 12.620366 3.528209 34 1 0 0.911363 7.972144 5.323304 35 1 0 -2.207652 8.975401 4.141070 36 1 0 -2.744255 7.002539 8.934878 37 1 0 -1.027563 6.781780 10.475314 38 1 0 0.628921 5.770580 11.980293 39 1 0 3.191512 4.967165 8.624200 40 1 0 1.510966 5.962932 7.112308 41 1 0 1.954248 8.676481 2.399692 42 1 0 0.442363 10.846416 -0.968788 43 1 0 -1.578150 11.502508 0.394395 44 1 0 -0.929880 11.080860 4.842154 45 1 0 -0.239391 10.104734 6.147363 46 1 0 -0.487794 6.499152 3.616971 47 1 0 -2.260868 6.515008 3.627504 48 1 0 -1.377766 7.428480 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918438 0.000000 3 F 8.715012 5.416651 0.000000 4 O 4.647512 4.234264 4.799948 0.000000 5 N 5.482564 3.870497 5.596293 2.848138 0.000000 6 N 5.978665 5.174340 6.187591 3.085006 1.352516 7 N 7.666137 5.318550 5.658501 4.507802 2.188592 8 N 2.551343 5.245504 7.415063 2.763648 4.375880 9 N 9.341927 12.661156 13.161510 9.004169 10.140104 10 C 7.255903 5.836410 6.173198 4.069596 2.084640 11 C 6.630250 4.012919 5.261088 3.821503 1.343503 12 C 4.118065 2.996349 5.826108 2.421320 1.449264 13 C 4.045262 2.869613 4.882174 1.407336 2.499383 14 C 2.847166 2.994438 5.875235 2.438905 3.849367 15 C 3.697636 3.803868 5.594800 2.960657 5.057235 16 C 1.734487 4.218395 7.165715 2.938477 4.278427 17 C 1.718345 6.333310 9.531199 4.985976 5.954320 18 C 2.539999 6.338480 8.788813 4.082581 5.355836 19 C 8.187284 11.551201 12.265557 7.975718 9.148902 20 C 3.984752 7.620247 9.489296 4.755742 6.054834 21 C 4.699583 8.700383 10.838937 6.071757 7.039283 22 C 6.072196 9.922826 11.636555 6.956097 7.941090 23 C 6.758094 10.190813 11.222239 6.759772 7.983347 24 C 6.291536 9.291899 9.925558 5.608977 7.130473 25 C 4.977339 7.977214 8.987651 4.475249 6.117002 26 C 5.273803 2.369921 3.620821 2.360742 3.012509 27 C 6.427629 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346433 4.037484 4.668437 29 C 7.836243 3.613972 2.350146 4.948672 5.138917 30 C 6.924448 2.343768 3.605938 4.797342 4.699954 31 C 5.611090 1.356890 4.059932 3.683567 3.671820 32 H 8.044591 6.910600 6.815072 4.792804 3.126712 33 H 6.809631 3.411731 5.075249 4.314717 2.133282 34 H 4.117664 4.772266 5.745057 0.977366 3.241533 35 H 2.847757 2.278199 6.220955 3.355114 4.117044 36 H 2.453565 7.246600 10.609808 6.048837 6.882641 37 H 4.423282 8.706653 11.363224 6.571888 7.290659 38 H 6.768757 10.780699 12.682240 7.975366 8.786111 39 H 7.115194 9.734035 9.767988 5.796392 7.455875 40 H 4.919357 7.364929 7.983167 3.631304 5.625772 41 H 6.569717 4.507202 2.584487 2.261353 3.778462 42 H 8.867834 4.502923 2.591052 5.991665 6.106250 43 H 7.360822 2.554630 4.506214 5.763784 5.426051 44 H 4.183513 2.295842 6.145174 3.359361 2.073674 45 H 3.538864 3.824930 6.766912 2.721645 2.044324 46 H 4.193381 4.642271 5.468433 2.623607 5.181691 47 H 3.433302 4.387889 6.569894 3.940015 5.961193 48 H 4.592833 3.471644 4.882118 3.367354 5.264868 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447070 6.433792 0.000000 9 N 9.150333 11.239227 7.628153 0.000000 10 C 1.317543 1.358377 5.740604 9.923163 0.000000 11 C 2.200591 1.319582 5.666461 11.312919 2.087823 12 C 2.440105 3.603158 3.364664 10.016975 3.477429 13 C 3.301007 4.419573 2.966885 9.999306 4.296996 14 C 4.615759 5.900859 2.476370 10.045220 5.734275 15 C 5.743684 6.938889 3.180588 10.374904 6.789091 16 C 4.730759 6.443290 1.300710 8.885528 6.000445 17 C 6.070753 8.069087 2.302828 7.749365 7.382838 18 C 5.265995 7.383846 1.381671 6.857002 6.569331 19 C 8.226170 10.372639 6.488062 1.157424 9.084258 20 C 5.639514 7.873024 2.467410 5.383527 6.861214 21 C 6.543205 8.787744 3.729533 4.825835 7.719476 22 C 7.257166 9.502175 4.874451 3.505135 8.326022 23 C 7.175876 9.386599 5.086508 2.591364 8.154023 24 C 6.359778 8.533560 4.254309 3.505570 7.342342 25 C 5.539122 7.738111 2.876188 4.826946 6.655065 26 C 4.021749 4.375268 4.426473 11.336557 4.656843 27 C 4.393848 4.490353 5.187814 11.513541 4.782427 28 C 5.474227 5.062763 6.533741 12.828766 5.625611 29 C 6.164311 5.512883 7.204709 13.912311 6.295167 30 C 5.905852 5.415549 6.681760 13.775872 6.199979 31 C 4.901748 4.864543 5.356417 12.552745 5.428450 32 H 2.098323 2.151024 6.363352 9.627885 1.081073 33 H 3.229524 2.146008 6.160073 12.258441 3.146860 34 H 3.252134 5.042329 1.918616 8.150429 4.395687 35 H 5.092261 6.131147 3.316607 10.936795 6.147733 36 H 6.945815 8.963636 3.345303 7.701511 8.242345 37 H 6.914034 9.108474 4.065498 5.629632 8.113188 38 H 8.084783 10.307740 5.830566 3.487447 9.120675 39 H 6.615029 8.680758 4.894462 3.488269 7.478971 40 H 5.133433 7.230784 2.532492 5.639868 6.228310 41 H 4.189701 4.565239 4.939103 10.715187 4.592480 42 H 7.109577 6.236663 8.277317 14.914519 7.117976 43 H 6.699375 6.080183 7.437631 14.682641 6.964892 44 H 3.266334 3.954830 4.073352 10.943914 4.121131 45 H 2.528061 4.182862 2.756375 9.188475 3.751844 46 H 5.641794 6.970903 3.005509 9.657377 6.672825 47 H 6.642232 7.926506 3.474467 10.554685 7.748808 48 H 6.090197 6.952541 4.187065 11.338885 6.994657 11 12 13 14 15 11 C 0.000000 12 C 2.526047 0.000000 13 C 3.391540 1.551704 0.000000 14 C 4.799107 2.544342 1.563211 0.000000 15 C 5.898187 3.918799 2.562606 1.535154 0.000000 16 C 5.462915 2.976892 2.526364 1.506948 2.481667 17 C 7.239503 4.809307 4.825182 3.916769 4.664918 18 C 6.687110 4.391048 4.274785 3.672813 4.350943 19 C 10.359558 8.947342 8.921846 8.919603 9.278035 20 C 7.392670 5.362189 5.284581 4.937101 5.489405 21 C 8.369230 6.395326 6.521601 6.142879 6.775360 22 C 9.241789 7.469137 7.585675 7.340097 7.892977 23 C 9.243461 7.657780 7.619673 7.538492 7.943014 24 C 8.369166 6.821564 6.595813 6.599886 6.886332 25 C 7.401432 5.630713 5.344791 5.240325 5.575439 26 C 3.313451 2.515640 1.525462 2.537342 2.997908 27 C 3.740179 3.584097 2.536407 3.621030 3.662573 28 C 4.397441 4.719197 3.806082 4.763610 4.651691 29 C 4.696410 5.076718 4.348454 5.118533 5.091566 30 C 4.358235 4.386373 3.844265 4.417066 4.633860 31 C 3.668084 3.103797 2.557271 3.122688 3.614677 32 H 3.131557 4.464277 5.221880 6.638356 7.639449 33 H 1.080373 2.860417 3.598974 4.874871 5.923000 34 H 4.404498 2.664619 1.930536 2.481078 3.076193 35 H 4.909182 2.737900 2.163811 1.091708 2.153264 36 H 8.162330 5.770456 5.884725 4.952552 5.661419 37 H 8.609481 6.547584 6.810317 6.305185 7.047561 38 H 10.073444 8.327025 8.544642 8.268868 8.870010 39 H 8.619430 7.278109 6.937767 7.076269 7.229438 40 H 6.861630 5.149876 4.633799 4.619388 4.805036 41 H 4.036970 3.830743 2.733548 3.865121 3.816579 42 H 5.526422 6.123682 5.431264 6.168385 6.054329 43 H 4.998166 5.062709 4.689753 5.088633 5.344589 44 H 2.719611 1.089644 2.184941 2.812675 4.224798 45 H 3.297436 1.089273 2.176718 2.737939 4.183667 46 H 6.080963 4.222874 2.784299 2.169418 1.091289 47 H 6.848307 4.710607 3.511980 2.171149 1.091836 48 H 5.884199 4.244412 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737552 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226103 0.000000 21 C 4.717526 3.027095 2.500913 3.716477 1.399133 22 C 5.973033 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196270 4.265650 1.433940 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254431 5.761676 10.287689 6.766975 27 C 4.877200 7.243038 6.561270 10.529278 7.377185 28 C 6.126728 8.530430 7.909939 11.864821 8.754487 29 C 6.576018 8.989376 8.553698 12.909122 9.548793 30 C 5.870219 8.219311 7.962840 12.722172 9.092856 31 C 4.531563 6.861891 6.611889 11.478685 7.764395 32 H 6.787080 7.986952 7.085150 8.883275 7.166605 33 H 5.739710 7.646856 7.230627 11.274885 8.085937 34 H 2.439532 4.188758 3.174155 7.094007 3.779783 35 H 2.120371 4.267240 4.332029 9.797811 5.703127 36 H 3.489436 1.079299 2.205186 6.597048 2.932812 37 H 4.820154 2.742004 2.723895 4.581580 2.158339 38 H 6.858706 5.066056 4.644079 2.673057 3.401435 39 H 6.184584 5.870660 4.631904 2.673274 3.401518 40 H 3.784776 4.022194 2.686916 4.590047 2.148123 41 H 4.899600 7.145162 6.289970 9.773834 6.919533 42 H 7.639156 10.054634 9.629209 13.927035 10.618571 43 H 6.511064 8.775829 8.659596 13.610896 9.864583 44 H 3.387151 5.160335 5.010065 9.858236 6.122539 45 H 2.569938 3.956531 3.547393 8.105339 4.479148 46 H 2.769309 4.791196 4.198048 8.597457 5.102127 47 H 2.685091 4.464658 4.392285 9.448398 5.588370 48 H 3.436944 5.698696 5.407169 10.257790 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031455 9.070358 9.025228 7.924642 6.718106 27 C 8.701738 9.608531 9.365073 8.151024 7.068819 28 C 10.081836 10.989919 10.723921 9.488900 8.429776 29 C 10.838674 11.845710 11.705931 10.526275 9.386618 30 C 10.316419 11.422379 11.444666 10.359956 9.132591 31 C 8.962956 10.091710 10.173516 9.140091 7.882063 32 H 7.935027 8.373666 8.096636 7.338503 6.842658 33 H 9.088301 10.046648 10.107716 9.217926 8.169337 34 H 5.104258 5.995082 5.838668 4.726264 3.538412 35 H 6.797002 8.065395 8.393761 7.543024 6.170854 36 H 2.929263 4.246323 5.260327 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262995 9.055543 8.680477 7.413514 6.432208 42 H 11.915373 12.911662 12.743485 11.543392 10.425198 43 H 11.040864 12.198905 12.304746 11.266696 10.006838 44 H 7.076335 8.228514 8.539471 7.771629 6.543203 45 H 5.409789 6.502828 6.797596 6.086008 4.904845 46 H 6.455235 7.445017 7.325395 6.172427 4.940714 47 H 6.782794 7.941787 8.097655 7.136149 5.822021 48 H 7.837335 8.942455 8.944984 7.838099 6.554936 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784328 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625018 5.611840 6.428075 7.187677 7.198916 33 H 3.166949 3.691701 4.096378 4.084790 3.606328 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762821 4.037544 4.989288 5.046446 4.094395 36 H 7.309003 8.318709 9.600884 10.029841 9.215971 37 H 8.331271 9.142051 10.507939 11.150877 10.504459 38 H 10.045632 10.629567 12.012712 12.838477 12.368660 39 H 8.148536 8.190939 9.476243 10.606170 10.581246 40 H 5.904582 6.138634 7.477512 8.484024 8.322436 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867040 3.375376 2.163398 1.083319 44 H 2.740361 3.988587 4.921055 4.976244 4.040828 45 H 3.461034 4.488502 5.708019 6.129334 5.423667 46 H 3.319629 3.649008 4.727623 5.433280 5.217082 47 H 4.007772 4.724206 5.633682 5.956770 5.404693 48 H 2.671906 3.194776 3.927224 4.236235 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465109 0.000000 33 H 3.108818 4.161478 0.000000 34 H 4.434502 5.026284 4.983604 0.000000 35 H 2.828094 7.126635 4.779173 3.483167 0.000000 36 H 7.861207 8.798105 8.573833 5.229449 5.211595 37 H 9.129058 8.396156 9.261341 5.632016 6.806411 38 H 11.022551 9.126424 10.880928 7.017276 8.931430 39 H 9.437223 7.384904 9.494996 5.012474 8.081794 40 H 7.130504 6.481895 7.592219 2.756264 5.633058 41 H 3.363428 5.278264 4.255542 3.182956 4.521411 42 H 3.383810 7.965786 4.849128 6.933385 6.052597 43 H 2.132515 7.984590 4.102607 6.554029 4.562907 44 H 2.800516 5.158919 2.676903 3.644969 2.560698 45 H 4.099167 4.603043 3.783522 2.559540 3.028969 46 H 4.242056 7.415981 6.260419 2.653096 3.060131 47 H 4.428564 8.596707 6.840298 3.880983 2.513985 48 H 3.069157 7.887742 5.750869 3.754156 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708566 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744413 4.292372 4.950988 2.470143 0.000000 41 H 8.221110 8.814576 10.098944 7.350806 5.456060 42 H 11.091101 12.233128 13.909623 11.582264 9.502339 43 H 9.723650 11.145104 13.113322 11.540802 9.239043 44 H 6.055992 7.086898 9.032274 8.286557 6.107742 45 H 4.864997 5.513112 7.318602 6.655858 4.598847 46 H 5.798719 6.885354 8.468945 6.399736 4.062014 47 H 5.351595 6.963096 8.869844 7.555875 5.164822 48 H 6.691848 8.110827 9.929639 8.105753 5.719989 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479381 5.975371 4.514488 0.000000 45 H 4.571323 7.187105 6.069818 1.770076 0.000000 46 H 3.490859 6.386946 6.050409 4.763251 4.411894 47 H 4.893535 6.869822 5.982830 4.908555 4.829306 48 H 3.558065 5.131250 4.544435 4.417564 4.745179 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654912 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4440771684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -0.000023 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000183 0.000000750 0.000000233 2 9 0.000000344 0.000001136 0.000000678 3 9 -0.000000519 0.000000447 -0.000000014 4 8 -0.000000182 0.000000067 -0.000000078 5 7 0.000000708 -0.000000200 0.000000469 6 7 0.000000650 -0.000000535 0.000000207 7 7 0.000001034 -0.000000640 0.000000320 8 7 -0.000000125 -0.000000165 -0.000000104 9 7 -0.000000436 -0.000002162 -0.000001159 10 6 0.000000937 -0.000000757 0.000000368 11 6 0.000001105 -0.000000106 0.000000453 12 6 0.000000543 0.000000239 0.000000386 13 6 0.000000129 0.000000388 0.000000189 14 6 -0.000000229 0.000000603 0.000000193 15 6 -0.000000659 0.000000859 -0.000000041 16 6 -0.000000544 0.000000586 -0.000000012 17 6 -0.000000158 0.000000360 0.000000174 18 6 -0.000000140 -0.000000043 -0.000000227 19 6 -0.000000550 -0.000001730 -0.000001070 20 6 -0.000000231 -0.000000545 -0.000000240 21 6 -0.000000072 -0.000000671 -0.000000292 22 6 -0.000000061 -0.000001141 -0.000000592 23 6 -0.000000293 -0.000001384 -0.000000780 24 6 -0.000000520 -0.000001211 -0.000000670 25 6 -0.000000386 -0.000000831 -0.000000582 26 6 0.000000023 0.000000471 0.000000201 27 6 -0.000000234 0.000000366 0.000000072 28 6 -0.000000027 0.000000501 -0.000000008 29 6 -0.000000082 0.000000980 0.000000380 30 6 0.000000102 0.000001144 0.000000572 31 6 0.000000123 0.000000966 0.000000497 32 1 0.000001040 -0.000001162 0.000000168 33 1 0.000000975 0.000000179 0.000000635 34 1 -0.000000156 -0.000000122 -0.000000176 35 1 -0.000000030 0.000000986 0.000000362 36 1 0.000000009 0.000000299 0.000000081 37 1 0.000000102 -0.000000469 -0.000000160 38 1 -0.000000009 -0.000001225 -0.000000522 39 1 -0.000000670 -0.000001393 -0.000000960 40 1 -0.000000557 -0.000000621 -0.000000623 41 1 -0.000000312 0.000000092 -0.000000138 42 1 -0.000000072 0.000001116 0.000000391 43 1 0.000000262 0.000001455 0.000000752 44 1 0.000000663 0.000000483 0.000000646 45 1 0.000000591 -0.000000024 0.000000324 46 1 -0.000000795 0.000000564 -0.000000269 47 1 -0.000000787 0.000001059 -0.000000051 48 1 -0.000000683 0.000001039 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002162 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 0.000000338 RMS 0.000000067 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= -1.05D-11 DEPred=-7.06D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00291 0.00344 0.00394 0.00457 0.00648 Eigenvalues --- 0.00879 0.01028 0.01300 0.01565 0.01662 Eigenvalues --- 0.01849 0.01968 0.02105 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02300 0.02324 0.02351 0.02483 Eigenvalues --- 0.02521 0.02908 0.03192 0.03366 0.04403 Eigenvalues --- 0.04783 0.04844 0.05228 0.05433 0.05544 Eigenvalues --- 0.05612 0.05987 0.06661 0.07111 0.07338 Eigenvalues --- 0.07724 0.08378 0.08533 0.09595 0.12738 Eigenvalues --- 0.15352 0.15526 0.15860 0.15968 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16116 0.16244 0.17300 0.17927 Eigenvalues --- 0.18883 0.19411 0.21497 0.22023 0.22088 Eigenvalues --- 0.22720 0.23026 0.23217 0.23404 0.23737 Eigenvalues --- 0.24118 0.24517 0.24778 0.24998 0.25034 Eigenvalues --- 0.25082 0.25325 0.25800 0.26658 0.26981 Eigenvalues --- 0.28327 0.29327 0.29483 0.30398 0.31117 Eigenvalues --- 0.33037 0.33321 0.33678 0.34535 0.34660 Eigenvalues --- 0.34698 0.34915 0.34983 0.35167 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35717 Eigenvalues --- 0.35927 0.36008 0.36112 0.36222 0.37403 Eigenvalues --- 0.38987 0.40568 0.41137 0.42774 0.42972 Eigenvalues --- 0.43412 0.45260 0.45971 0.46115 0.46697 Eigenvalues --- 0.47187 0.47350 0.47467 0.47888 0.48090 Eigenvalues --- 0.48614 0.48746 0.49966 0.51444 0.52577 Eigenvalues --- 0.52946 0.53350 0.54333 0.55909 0.59971 Eigenvalues --- 0.64931 0.66680 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.09659385D-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: 0.55728 0.44272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 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-0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D98 -3.13384 -0.00000 -0.00000 -0.00000 -0.00000 -3.13384 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 -0.00000 -0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 -0.00000 0.00000 0.01500 D103 0.00021 0.00000 0.00000 -0.00000 0.00000 0.00021 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 0.00000 0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.428977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926432 6.673978 2 9 0 -1.988309 10.819629 2.821646 3 9 0 2.368683 9.374712 -0.053931 4 8 0 1.084361 8.418099 4.470990 5 7 0 1.125708 11.198084 5.088909 6 7 0 2.144390 10.918928 5.933691 7 7 0 2.700481 12.625147 4.565920 8 7 0 -0.492536 7.381479 6.490041 9 7 0 3.769636 4.254602 11.989608 10 6 0 3.060456 11.797956 5.581480 11 6 0 1.478388 12.214629 4.284387 12 6 0 -0.101706 10.427974 5.116303 13 6 0 -0.055000 9.191329 4.180187 14 6 0 -1.351358 8.339597 4.374189 15 6 0 -1.369573 7.118398 3.444115 16 6 0 -1.478635 7.879725 5.803598 17 6 0 -2.193964 7.228433 8.034299 18 6 0 -0.874669 7.012494 7.765518 19 6 0 2.985509 4.722290 11.278241 20 6 0 0.120901 6.429457 8.682178 21 6 0 -0.114487 6.371059 10.060131 22 6 0 0.818259 5.809755 10.914040 23 6 0 2.013880 5.301526 10.396988 24 6 0 2.264313 5.361405 9.023464 25 6 0 1.322296 5.921886 8.177771 26 6 0 0.070377 9.649148 2.730457 27 6 0 1.179537 9.294243 1.966889 28 6 0 1.284292 9.733443 0.659013 29 6 0 0.321848 10.524093 0.058200 30 6 0 -0.789945 10.885376 0.808476 31 6 0 -0.892043 10.445705 2.114869 32 1 0 4.019586 11.849458 6.077599 33 1 0 0.822074 12.620342 3.528177 34 1 0 0.911361 7.972152 5.323308 35 1 0 -2.207654 8.975392 4.141064 36 1 0 -2.744244 7.002577 8.934893 37 1 0 -1.027536 6.781819 10.475320 38 1 0 0.628946 5.770607 11.980293 39 1 0 3.191489 4.967113 8.624182 40 1 0 1.510944 5.962893 7.112296 41 1 0 1.954255 8.676494 2.399703 42 1 0 0.442371 10.846412 -0.968789 43 1 0 -1.578154 11.502493 0.394383 44 1 0 -0.929893 11.080865 4.842143 45 1 0 -0.239410 10.104744 6.147359 46 1 0 -0.487777 6.499152 3.616980 47 1 0 -2.260852 6.514994 3.627508 48 1 0 -1.377754 7.428469 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918429 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482539 3.870505 5.596291 2.848131 0.000000 6 N 5.978629 5.174349 6.187611 3.085012 1.352516 7 N 7.666112 5.318565 5.658484 4.507783 2.188592 8 N 2.551342 5.245507 7.415061 2.763649 4.375884 9 N 9.341927 12.661163 13.161497 9.004167 10.140116 10 C 7.255870 5.836423 6.173209 4.069591 2.084640 11 C 6.630232 4.012932 5.261061 3.821481 1.343503 12 C 4.118045 2.996350 5.826106 2.421318 1.449264 13 C 4.045253 2.869613 4.882174 1.407336 2.499382 14 C 2.847167 2.994438 5.875237 2.438906 3.849367 15 C 3.697651 3.803868 5.594804 2.960657 5.057234 16 C 1.734487 4.218393 7.165716 2.938476 4.278422 17 C 1.718345 6.333305 9.531198 4.985970 5.954300 18 C 2.539999 6.338481 8.788810 4.082577 5.355829 19 C 8.187284 11.551208 12.265546 7.975715 9.148913 20 C 3.984752 7.620250 9.489291 4.755739 6.054834 21 C 4.699584 8.700383 10.838926 6.071747 7.039269 22 C 6.072197 9.922828 11.636542 6.956088 7.941081 23 C 6.758094 10.190819 11.222229 6.759770 7.983355 24 C 6.291536 9.291908 9.925554 5.608982 7.130496 25 C 4.977338 7.977222 8.987650 4.475256 6.117024 26 C 5.273797 2.369921 3.620821 2.360742 3.012511 27 C 6.427627 3.618378 2.346115 2.654658 3.657119 28 C 7.590386 4.070221 1.346432 4.037484 4.668437 29 C 7.836242 3.613973 2.350146 4.948672 5.138919 30 C 6.924444 2.343768 3.605938 4.797342 4.699959 31 C 5.611084 1.356890 4.059933 3.683567 3.671826 32 H 8.044554 6.910614 6.815094 4.792803 3.126712 33 H 6.809622 3.411745 5.075196 4.314688 2.133282 34 H 4.117657 4.772266 5.745056 0.977366 3.241532 35 H 2.847756 2.278198 6.220956 3.355115 4.117047 36 H 2.453565 7.246593 10.609806 6.048830 6.882615 37 H 4.423284 8.706648 11.363209 6.571872 7.290630 38 H 6.768758 10.780699 12.682223 7.975352 8.786095 39 H 7.115193 9.734048 9.767987 5.796404 7.455912 40 H 4.919355 7.364940 7.983172 3.631323 5.625809 41 H 6.569715 4.507202 2.584488 2.261352 3.778457 42 H 8.867834 4.502923 2.591051 5.991665 6.106253 43 H 7.360819 2.554630 4.506214 5.763783 5.426058 44 H 4.183496 2.295844 6.145169 3.359360 2.073675 45 H 3.538835 3.824928 6.766911 2.721645 2.044323 46 H 4.193397 4.642270 5.468436 2.623606 5.181686 47 H 3.433326 4.387890 6.569899 3.940015 5.961192 48 H 4.592847 3.471643 4.882123 3.367355 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447072 6.433790 0.000000 9 N 9.150344 11.239228 7.628151 0.000000 10 C 1.317543 1.358377 5.740602 9.923166 0.000000 11 C 2.200591 1.319582 5.666462 11.312925 2.087823 12 C 2.440104 3.603158 3.364675 10.016992 3.477429 13 C 3.301013 4.419566 2.966888 9.999308 4.296998 14 C 4.615761 5.900855 2.476368 10.045216 5.734274 15 C 5.743688 6.938881 3.180578 10.374886 6.789091 16 C 4.730750 6.443283 1.300710 8.885527 6.000435 17 C 6.070719 8.069063 2.302828 7.749366 7.382805 18 C 5.265979 7.383833 1.381671 6.857002 6.569313 19 C 8.226179 10.372639 6.488061 1.157424 9.084259 20 C 5.639506 7.873016 2.467410 5.383526 6.861202 21 C 6.543175 8.787720 3.729532 4.825835 7.719443 22 C 7.257144 9.502155 4.874450 3.505135 8.325995 23 C 7.175880 9.386597 5.086507 2.591364 8.154020 24 C 6.359807 8.533574 4.254308 3.505570 7.342363 25 C 5.539148 7.738124 2.876188 4.826946 6.655083 26 C 4.021764 4.375265 4.426474 11.336557 4.656853 27 C 4.393867 4.490340 5.187813 11.513535 4.782437 28 C 5.474246 5.062753 6.533739 12.828757 5.625624 29 C 6.164329 5.512882 7.204709 13.912306 6.295183 30 C 5.905868 5.415557 6.681761 13.775872 6.199996 31 C 4.901762 4.864550 5.356419 12.552747 5.428464 32 H 2.098323 2.151024 6.363348 9.627884 1.081073 33 H 3.229524 2.146008 6.160075 12.258447 3.146860 34 H 3.252141 5.042316 1.918615 8.150427 4.395684 35 H 5.092262 6.131150 3.316608 10.936796 6.147735 36 H 6.945772 8.963606 3.345303 7.701512 8.242304 37 H 6.913984 9.108436 4.065496 5.629632 8.113137 38 H 8.084749 10.307711 5.830565 3.487447 9.120635 39 H 6.615078 8.680787 4.894462 3.488268 7.479012 40 H 5.133483 7.230813 2.532492 5.639868 6.228350 41 H 4.189718 4.565218 4.939101 10.715177 4.592484 42 H 7.109596 6.236663 8.277316 14.914513 7.117993 43 H 6.699389 6.080197 7.437633 14.682643 6.964910 44 H 3.266331 3.954835 4.073366 10.943934 4.121131 45 H 2.528053 4.182863 2.756389 9.188497 3.751840 46 H 5.641797 6.970889 3.005496 9.657354 6.672821 47 H 6.642233 7.926500 3.474454 10.554661 7.748807 48 H 6.090207 6.952537 4.187056 11.338867 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391530 1.551704 0.000000 14 C 4.799104 2.544343 1.563211 0.000000 15 C 5.898179 3.918800 2.562606 1.535154 0.000000 16 C 5.462910 2.976891 2.526363 1.506948 2.481667 17 C 7.239487 4.809294 4.825175 3.916769 4.664925 18 C 6.687103 4.391049 4.274784 3.672812 4.350939 19 C 10.359563 8.947357 8.921848 8.919600 9.278017 20 C 7.392668 5.362196 5.284581 4.937099 5.489395 21 C 8.369216 6.395323 6.521596 6.142877 6.775355 22 C 9.241779 7.469139 7.585671 7.340095 7.892968 23 C 9.243465 7.657794 7.619675 7.538489 7.942999 24 C 8.369182 6.821589 6.595822 6.599883 6.886312 25 C 7.401447 5.630737 5.344800 5.240323 5.575420 26 C 3.313441 2.515640 1.525462 2.537342 2.997909 27 C 3.740156 3.584096 2.536407 3.621031 3.662575 28 C 4.397419 4.719195 3.806082 4.763611 4.651694 29 C 4.696399 5.076716 4.348454 5.118535 5.091569 30 C 4.358234 4.386372 3.844265 4.417067 4.633863 31 C 3.668085 3.103797 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221884 6.638356 7.639451 33 H 1.080373 2.860418 3.598958 4.874866 5.922986 34 H 4.404485 2.664623 1.930537 2.481076 3.076186 35 H 4.909186 2.737901 2.163812 1.091708 2.153264 36 H 8.162310 5.770439 5.884717 4.952552 5.661429 37 H 8.609456 6.547569 6.810306 6.305183 7.047561 38 H 10.073427 8.327021 8.544634 8.268865 8.870003 39 H 8.619456 7.278142 6.937780 7.076267 7.229413 40 H 6.861657 5.149910 4.633816 4.619386 4.805011 41 H 4.036940 3.830741 2.733548 3.865122 3.816581 42 H 5.526410 6.123680 5.431264 6.168387 6.054333 43 H 4.998172 5.062709 4.689753 5.088634 5.344591 44 H 2.719619 1.089644 2.184942 2.812679 4.224802 45 H 3.297440 1.089273 2.176718 2.737938 4.183666 46 H 6.080947 4.222873 2.784298 2.169418 1.091289 47 H 6.848302 4.710608 3.511980 2.171149 1.091836 48 H 5.884192 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196270 4.265650 1.433939 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254426 5.761674 10.287688 6.766974 27 C 4.877199 7.243035 6.561267 10.529271 7.377182 28 C 6.126728 8.530428 7.909936 11.864813 8.754483 29 C 6.576018 8.989374 8.553696 12.909118 9.548791 30 C 5.870219 8.219308 7.962840 12.722172 9.092856 31 C 4.531563 6.861887 6.611888 11.478687 7.764396 32 H 6.787069 7.986912 7.085127 8.883272 7.166588 33 H 5.739708 7.646850 7.230625 11.274891 8.085939 34 H 2.439529 4.188751 3.174150 7.094005 3.779780 35 H 2.120371 4.267240 4.332030 9.797812 5.703128 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820153 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673057 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784775 4.022192 2.686915 4.590047 2.148123 41 H 4.899600 7.145158 6.289966 9.773825 6.919527 42 H 7.639157 10.054633 9.629207 13.927030 10.618568 43 H 6.511064 8.775827 8.659596 13.610897 9.864584 44 H 3.387154 5.160327 5.010071 9.858256 6.122551 45 H 2.569934 3.956513 3.547394 8.105360 4.479159 46 H 2.769310 4.791204 4.198044 8.597435 5.102115 47 H 2.685092 4.464670 4.392281 9.448375 5.588358 48 H 3.436944 5.698702 5.407166 10.257773 6.537288 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070353 9.025227 7.924647 6.718111 27 C 8.701728 9.608521 9.365067 8.151025 7.068821 28 C 10.081827 10.989909 10.723915 9.488899 8.429777 29 C 10.838667 11.845703 11.705927 10.526276 9.386620 30 C 10.316415 11.422376 11.444666 10.359960 9.132596 31 C 8.962953 10.091708 10.173518 9.140097 7.882069 32 H 7.934985 8.373629 8.096629 7.338525 6.842676 33 H 9.088295 10.046645 10.107722 9.217939 8.169349 34 H 5.104248 5.995074 5.838666 4.726270 3.538420 35 H 6.797004 8.065396 8.393762 7.543025 6.170855 36 H 2.929266 4.246325 5.260327 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262983 9.055530 8.680469 7.413512 6.432209 42 H 11.915366 12.911655 12.743480 11.543392 10.425200 43 H 11.040862 12.198903 12.304748 11.266701 10.006843 44 H 7.076338 8.228522 8.539489 7.771655 6.543228 45 H 5.409787 6.502833 6.797615 6.086039 4.904875 46 H 6.455227 7.445004 7.325375 6.172402 4.940691 47 H 6.782790 7.941778 8.097635 7.136121 5.821994 48 H 7.837330 8.942446 8.944969 7.838080 6.554919 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625032 5.611858 6.428097 7.187700 7.198937 33 H 3.166923 3.691658 4.096332 4.084756 3.606311 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762821 4.037544 4.989290 5.046447 4.094396 36 H 7.308998 8.318705 9.600881 10.029839 9.215967 37 H 8.331260 9.142037 10.507927 11.150867 10.504451 38 H 10.045623 10.629554 12.012699 12.838467 12.368654 39 H 8.148545 8.190943 9.476245 10.606174 10.581253 40 H 5.904594 6.138643 7.477519 8.484030 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740360 3.988584 4.921051 4.976240 4.040825 45 H 3.461034 4.488502 5.708018 6.129333 5.423665 46 H 3.319628 3.649009 4.727625 5.433282 5.217083 47 H 4.007773 4.724209 5.633686 5.956775 5.404697 48 H 2.671908 3.194780 3.927229 4.236240 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465126 0.000000 33 H 3.108807 4.161478 0.000000 34 H 4.434502 5.026284 4.983587 0.000000 35 H 2.828094 7.126637 4.779178 3.483166 0.000000 36 H 7.861202 8.798056 8.573825 5.229442 5.211595 37 H 9.129050 8.396092 9.261328 5.632001 6.806412 38 H 11.022547 9.126372 10.880920 7.017264 8.931431 39 H 9.437233 7.384951 9.495015 5.012486 8.081795 40 H 7.130514 6.481939 7.592238 2.756284 5.633059 41 H 3.363428 5.278278 4.255494 3.182954 4.521412 42 H 3.383810 7.965812 4.849093 6.933384 6.052598 43 H 2.132515 7.984612 4.102602 6.554029 4.562907 44 H 2.800515 5.158918 2.676917 3.644974 2.560704 45 H 4.099166 4.603036 3.783529 2.559547 3.028967 46 H 4.242056 7.415979 6.260396 2.653087 3.060131 47 H 4.428566 8.596706 6.840290 3.880976 2.513986 48 H 3.069159 7.887751 5.750853 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221107 8.814560 10.098927 7.350809 5.456069 42 H 11.091099 12.233118 13.909613 11.582267 9.502344 43 H 9.723647 11.145099 13.113318 11.540809 9.239050 44 H 6.055981 7.086890 9.032276 8.286590 6.107775 45 H 4.864974 5.513095 7.318600 6.655898 4.598888 46 H 5.798731 6.885352 8.468935 6.399705 4.061983 47 H 5.351611 6.963102 8.869840 7.555839 5.164785 48 H 6.691857 8.110827 9.929632 8.105729 5.719967 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479378 5.975367 4.514486 0.000000 45 H 4.571323 7.187103 6.069816 1.770076 0.000000 46 H 3.490859 6.386949 6.050410 4.763253 4.411893 47 H 4.893537 6.869828 5.982835 4.908560 4.829304 48 H 3.558068 5.131256 4.544438 4.417567 4.745178 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 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 3121.4445565143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000009 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2218 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000068 0.000000710 0.000000305 2 9 0.000000391 0.000001120 0.000000675 3 9 -0.000000429 0.000000393 -0.000000079 4 8 -0.000000131 -0.000000047 -0.000000061 5 7 0.000000777 -0.000000104 0.000000422 6 7 0.000000725 -0.000000631 0.000000127 7 7 0.000001007 -0.000000510 0.000000427 8 7 -0.000000082 -0.000000010 -0.000000067 9 7 -0.000000542 -0.000002098 -0.000001231 10 6 0.000000952 -0.000000827 0.000000331 11 6 0.000000997 -0.000000175 0.000000499 12 6 0.000000534 0.000000223 0.000000386 13 6 0.000000071 0.000000311 0.000000135 14 6 -0.000000189 0.000000669 0.000000173 15 6 -0.000000659 0.000000875 -0.000000037 16 6 -0.000000373 0.000000546 0.000000008 17 6 -0.000000091 0.000000286 0.000000041 18 6 -0.000000214 -0.000000073 -0.000000019 19 6 -0.000000178 -0.000001951 -0.000000765 20 6 -0.000000217 -0.000000508 -0.000000290 21 6 -0.000000110 -0.000000681 -0.000000409 22 6 -0.000000308 -0.000001037 -0.000000506 23 6 -0.000000378 -0.000001336 -0.000000853 24 6 -0.000000454 -0.000001183 -0.000000915 25 6 -0.000000484 -0.000000726 -0.000000583 26 6 -0.000000019 0.000000559 0.000000198 27 6 -0.000000174 0.000000358 0.000000027 28 6 -0.000000170 0.000000557 0.000000093 29 6 -0.000000069 0.000000970 0.000000349 30 6 0.000000135 0.000001152 0.000000565 31 6 0.000000092 0.000000987 0.000000507 32 1 0.000001059 -0.000001178 0.000000153 33 1 0.000000960 0.000000209 0.000000672 34 1 -0.000000173 -0.000000131 -0.000000175 35 1 -0.000000020 0.000000986 0.000000377 36 1 -0.000000004 0.000000285 0.000000060 37 1 0.000000113 -0.000000529 -0.000000152 38 1 -0.000000016 -0.000001269 -0.000000488 39 1 -0.000000628 -0.000001381 -0.000000955 40 1 -0.000000535 -0.000000625 -0.000000591 41 1 -0.000000331 0.000000072 -0.000000167 42 1 -0.000000086 0.000001110 0.000000396 43 1 0.000000272 0.000001457 0.000000755 44 1 0.000000640 0.000000493 0.000000597 45 1 0.000000540 0.000000011 0.000000366 46 1 -0.000000788 0.000000555 -0.000000260 47 1 -0.000000796 0.000001073 -0.000000049 48 1 -0.000000683 0.000001045 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 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 0.000000242 RMS 0.000000036 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.82D-11 DEPred=-3.43D-11 R= 5.30D-01 Trust test= 5.30D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00291 0.00344 0.00394 0.00457 0.00648 Eigenvalues --- 0.00879 0.01028 0.01300 0.01565 0.01662 Eigenvalues --- 0.01849 0.01968 0.02105 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02300 0.02324 0.02351 0.02483 Eigenvalues --- 0.02521 0.02908 0.03192 0.03366 0.04403 Eigenvalues --- 0.04783 0.04844 0.05228 0.05433 0.05544 Eigenvalues --- 0.05612 0.05987 0.06661 0.07111 0.07338 Eigenvalues --- 0.07724 0.08378 0.08533 0.09595 0.12738 Eigenvalues --- 0.15352 0.15526 0.15860 0.15968 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16116 0.16244 0.17300 0.17927 Eigenvalues --- 0.18883 0.19411 0.21497 0.22023 0.22088 Eigenvalues --- 0.22720 0.23026 0.23217 0.23404 0.23737 Eigenvalues --- 0.24118 0.24517 0.24778 0.24998 0.25034 Eigenvalues --- 0.25082 0.25325 0.25800 0.26658 0.26981 Eigenvalues --- 0.28327 0.29327 0.29483 0.30398 0.31117 Eigenvalues --- 0.33037 0.33321 0.33678 0.34535 0.34660 Eigenvalues --- 0.34698 0.34915 0.34983 0.35167 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35717 Eigenvalues --- 0.35927 0.36008 0.36112 0.36222 0.37403 Eigenvalues --- 0.38987 0.40568 0.41137 0.42774 0.42972 Eigenvalues --- 0.43412 0.45260 0.45971 0.46115 0.46697 Eigenvalues --- 0.47187 0.47350 0.47467 0.47888 0.48090 Eigenvalues --- 0.48614 0.48746 0.49966 0.51444 0.52577 Eigenvalues --- 0.52946 0.53350 0.54333 0.55909 0.59971 Eigenvalues --- 0.64931 0.66680 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.97631069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.91118667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89711 0.00000 0.00000 0.00000 0.00000 1.89711 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14217 0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 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2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27259 0.00000 0.00000 -0.00001 -0.00001 1.27258 D6 -0.83469 -0.00000 0.00000 -0.00001 -0.00001 -0.83470 D7 -2.93360 0.00000 0.00000 -0.00001 -0.00001 -2.93361 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 0.00000 0.00000 -0.00000 -0.00000 3.11844 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 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0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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=-5.401099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978209 7.926416 6.673971 2 9 0 -1.988305 10.819638 2.821652 3 9 0 2.368673 9.374707 -0.053937 4 8 0 1.084358 8.418092 4.470985 5 7 0 1.125717 11.198075 5.088911 6 7 0 2.144399 10.918911 5.933690 7 7 0 2.700497 12.625130 4.565923 8 7 0 -0.492537 7.381481 6.490042 9 7 0 3.769644 4.254631 11.989616 10 6 0 3.060469 11.797935 5.581479 11 6 0 1.478401 12.214619 4.284391 12 6 0 -0.101701 10.427969 5.116305 13 6 0 -0.055001 9.191327 4.180186 14 6 0 -1.351361 8.339599 4.374188 15 6 0 -1.369584 7.118402 3.444111 16 6 0 -1.478639 7.879723 5.803596 17 6 0 -2.193970 7.228417 8.034293 18 6 0 -0.874672 7.012490 7.765515 19 6 0 2.985515 4.722313 11.278247 20 6 0 0.120900 6.429459 8.682178 21 6 0 -0.114499 6.371041 10.060128 22 6 0 0.818249 5.809744 10.914039 23 6 0 2.013883 5.301541 10.396992 24 6 0 2.264326 5.361439 9.023470 25 6 0 1.322307 5.921913 8.177776 26 6 0 0.070374 9.649148 2.730456 27 6 0 1.179531 9.294239 1.966885 28 6 0 1.284286 9.733442 0.659010 29 6 0 0.321844 10.524097 0.058201 30 6 0 -0.789946 10.885385 0.808480 31 6 0 -0.892043 10.445710 2.114872 32 1 0 4.019601 11.849431 6.077597 33 1 0 0.822087 12.620338 3.528183 34 1 0 0.911359 7.972148 5.323305 35 1 0 -2.207656 8.975398 4.141067 36 1 0 -2.744251 7.002555 8.934884 37 1 0 -1.027559 6.781781 10.475314 38 1 0 0.628928 5.770581 11.980290 39 1 0 3.191513 4.967168 8.624192 40 1 0 1.510964 5.962935 7.112303 41 1 0 1.954247 8.676485 2.399695 42 1 0 0.442366 10.846419 -0.968788 43 1 0 -1.578153 11.502506 0.394390 44 1 0 -0.929885 11.080865 4.842146 45 1 0 -0.239405 10.104738 6.147360 46 1 0 -0.487790 6.499153 3.616972 47 1 0 -2.260864 6.515001 3.627506 48 1 0 -1.377767 7.428476 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918436 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647510 4.234263 4.799948 0.000000 5 N 5.482552 3.870505 5.596293 2.848131 0.000000 6 N 5.978642 5.174348 6.187612 3.085010 1.352516 7 N 7.666126 5.318566 5.658487 4.507781 2.188592 8 N 2.551342 5.245505 7.415061 2.763648 4.375877 9 N 9.341927 12.661155 13.161499 9.004164 10.140093 10 C 7.255883 5.836423 6.173211 4.069589 2.084640 11 C 6.630246 4.012933 5.261063 3.821480 1.343503 12 C 4.118057 2.996350 5.826106 2.421318 1.449264 13 C 4.045258 2.869613 4.882174 1.407336 2.499382 14 C 2.847166 2.994438 5.875236 2.438906 3.849367 15 C 3.697642 3.803869 5.594803 2.960658 5.057234 16 C 1.734487 4.218395 7.165716 2.938477 4.278423 17 C 1.718345 6.333308 9.531199 4.985973 5.954308 18 C 2.539999 6.338481 8.788811 4.082579 5.355828 19 C 8.187285 11.551202 12.265548 7.975713 9.148892 20 C 3.984752 7.620248 9.489292 4.755739 6.054826 21 C 4.699583 8.700385 10.838933 6.071754 7.039275 22 C 6.072196 9.922828 11.636549 6.956093 7.941080 23 C 6.758094 10.190814 11.222231 6.759768 7.983337 24 C 6.291537 9.291898 9.925550 5.608972 7.130463 25 C 4.977339 7.977213 8.987645 4.475246 6.116994 26 C 5.273801 2.369921 3.620821 2.360742 3.012512 27 C 6.427628 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668438 29 C 7.836244 3.613973 2.350146 4.948672 5.138920 30 C 6.924448 2.343768 3.605938 4.797342 4.699960 31 C 5.611089 1.356890 4.059933 3.683567 3.671826 32 H 8.044567 6.910614 6.815096 4.792801 3.126712 33 H 6.809636 3.411746 5.075198 4.314688 2.133282 34 H 4.117661 4.772266 5.745057 0.977366 3.241527 35 H 2.847757 2.278200 6.220956 3.355115 4.117047 36 H 2.453565 7.246598 10.609807 6.048833 6.882626 37 H 4.423282 8.706656 11.363221 6.571885 7.290650 38 H 6.768757 10.780702 12.682234 7.975361 8.786102 39 H 7.115194 9.734033 9.767978 5.796387 7.455866 40 H 4.919357 7.364926 7.983160 3.631301 5.625764 41 H 6.569715 4.507202 2.584488 2.261352 3.778459 42 H 8.867836 4.502923 2.591051 5.991665 6.106254 43 H 7.360823 2.554630 4.506214 5.763784 5.426058 44 H 4.183511 2.295842 6.145169 3.359360 2.073675 45 H 3.538850 3.824927 6.766912 2.721646 2.044323 46 H 4.193389 4.642270 5.468434 2.623607 5.181686 47 H 3.433311 4.387891 6.569897 3.940015 5.961192 48 H 4.592838 3.471644 4.882123 3.367357 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447063 6.433783 0.000000 9 N 9.150316 11.239197 7.628152 0.000000 10 C 1.317543 1.358377 5.740593 9.923133 0.000000 11 C 2.200591 1.319582 5.666455 11.312899 2.087823 12 C 2.440104 3.603158 3.364669 10.016977 3.477429 13 C 3.301012 4.419566 2.966886 9.999303 4.296997 14 C 4.615759 5.900855 2.476369 10.045217 5.734273 15 C 5.743687 6.938881 3.180584 10.374898 6.789090 16 C 4.730749 6.443283 1.300710 8.885528 6.000435 17 C 6.070727 8.069072 2.302828 7.749366 7.382813 18 C 5.265976 7.383831 1.381671 6.857003 6.569310 19 C 8.226153 10.372611 6.488061 1.157424 9.084229 20 C 5.639496 7.873006 2.467410 5.383527 6.861190 21 C 6.543182 8.787726 3.729533 4.825835 7.719449 22 C 7.257143 9.502153 4.874451 3.505135 8.325994 23 C 7.175858 9.386574 5.086507 2.591364 8.153995 24 C 6.359766 8.533533 4.254307 3.505570 7.342318 25 C 5.539110 7.738088 2.876186 4.826947 6.655043 26 C 4.021764 4.375266 4.426473 11.336553 4.656854 27 C 4.393867 4.490342 5.187813 11.513534 4.782438 28 C 5.474247 5.062755 6.533740 12.828757 5.625626 29 C 6.164330 5.512884 7.204709 13.912304 6.295184 30 C 5.905868 5.415559 6.681761 13.775868 6.199997 31 C 4.901761 4.864551 5.356418 12.552742 5.428464 32 H 2.098323 2.151024 6.363339 9.627846 1.081073 33 H 3.229524 2.146008 6.160070 12.258425 3.146860 34 H 3.252133 5.042310 1.918616 8.150424 4.395677 35 H 5.092261 6.131151 3.316607 10.936794 6.147735 36 H 6.945783 8.963618 3.345303 7.701513 8.242316 37 H 6.914008 9.108459 4.065499 5.629632 8.113161 38 H 8.084759 10.307719 5.830567 3.487448 9.120645 39 H 6.615020 8.680728 4.894460 3.488269 7.478948 40 H 5.133426 7.230760 2.532489 5.639869 6.228292 41 H 4.189719 4.565220 4.939101 10.715178 4.592486 42 H 7.109597 6.236665 8.277317 14.914512 7.117994 43 H 6.699389 6.080198 7.437632 14.682638 6.964911 44 H 3.266331 3.954835 4.073361 10.943919 4.121132 45 H 2.528053 4.182863 2.756381 9.188481 3.751840 46 H 5.641796 6.970888 3.005504 9.657370 6.672820 47 H 6.642232 7.926500 3.474461 10.554676 7.748806 48 H 6.090206 6.952538 4.187061 11.338879 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391530 1.551704 0.000000 14 C 4.799104 2.544343 1.563211 0.000000 15 C 5.898179 3.918800 2.562606 1.535154 0.000000 16 C 5.462911 2.976892 2.526363 1.506948 2.481667 17 C 7.239495 4.809302 4.825179 3.916769 4.664921 18 C 6.687102 4.391048 4.274784 3.672812 4.350941 19 C 10.359540 8.947343 8.921844 8.919601 9.278029 20 C 7.392660 5.362190 5.284580 4.937100 5.489401 21 C 8.369222 6.395328 6.521600 6.142879 6.775357 22 C 9.241778 7.469139 7.585674 7.340097 7.892973 23 C 9.243445 7.657782 7.619671 7.538490 7.943009 24 C 8.369148 6.821566 6.595811 6.599883 6.886325 25 C 7.401416 5.630715 5.344789 5.240323 5.575432 26 C 3.313442 2.515640 1.525462 2.537342 2.997908 27 C 3.740158 3.584096 2.536407 3.621031 3.662574 28 C 4.397421 4.719196 3.806082 4.763611 4.651693 29 C 4.696400 5.076716 4.348454 5.118535 5.091569 30 C 4.358235 4.386372 3.844265 4.417068 4.633863 31 C 3.668086 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221883 6.638355 7.639450 33 H 1.080373 2.860418 3.598959 4.874867 5.922988 34 H 4.404480 2.664620 1.930537 2.481078 3.076191 35 H 4.909187 2.737901 2.163812 1.091708 2.153264 36 H 8.162321 5.770449 5.884721 4.952552 5.661424 37 H 8.609477 6.547586 6.810317 6.305186 7.047560 38 H 10.073435 8.327027 8.544641 8.268868 8.870007 39 H 8.619407 7.278110 6.937764 7.076266 7.229430 40 H 6.861611 5.149877 4.633797 4.619384 4.805028 41 H 4.036942 3.830742 2.733548 3.865121 3.816579 42 H 5.526411 6.123680 5.431264 6.168387 6.054333 43 H 4.998173 5.062708 4.689753 5.088635 5.344592 44 H 2.719619 1.089644 2.184942 2.812680 4.224802 45 H 3.297440 1.089273 2.176717 2.737937 4.183666 46 H 6.080946 4.222874 2.784298 2.169418 1.091289 47 H 6.848302 4.710608 3.511980 2.171149 1.091836 48 H 5.884193 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737552 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451978 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753898 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761675 10.287685 6.766974 27 C 4.877199 7.243036 6.561268 10.529271 7.377182 28 C 6.126728 8.530429 7.909937 11.864813 8.754484 29 C 6.576019 8.989376 8.553697 12.909117 9.548792 30 C 5.870220 8.219311 7.962841 12.722168 9.092855 31 C 4.531564 6.861890 6.611889 11.478683 7.764395 32 H 6.787068 7.986920 7.085124 8.883238 7.166576 33 H 5.739710 7.646858 7.230625 11.274870 8.085932 34 H 2.439531 4.188754 3.174152 7.094003 3.779780 35 H 2.120371 4.267240 4.332030 9.797811 5.703127 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820155 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401435 39 H 6.184582 5.870662 4.631904 2.673275 3.401519 40 H 3.784774 4.022195 2.686915 4.590047 2.148123 41 H 4.899599 7.145159 6.289967 9.773826 6.919528 42 H 7.639157 10.054634 9.629208 13.927029 10.618569 43 H 6.511065 8.775830 8.659597 13.610893 9.864583 44 H 3.387156 5.160336 5.010071 9.858242 6.122546 45 H 2.569935 3.956522 3.547392 8.105345 4.479151 46 H 2.769310 4.791201 4.198048 8.597450 5.102124 47 H 2.685090 4.464663 4.392282 9.448389 5.588365 48 H 3.436944 5.698699 5.407168 10.257785 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398267 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070356 9.025224 7.924638 6.718102 27 C 8.701734 9.608527 9.365067 8.151018 7.068814 28 C 10.081833 10.989914 10.723915 9.488893 8.429771 29 C 10.838673 11.845707 11.705926 10.526269 9.386614 30 C 10.316419 11.422378 11.444663 10.359952 9.132589 31 C 8.962956 10.091710 10.173514 9.140088 7.882061 32 H 7.934991 8.373627 8.096600 7.338474 6.842632 33 H 9.088300 10.046644 10.107705 9.217909 8.169322 34 H 5.104255 5.995078 5.838664 4.726261 3.538409 35 H 6.797004 8.065396 8.393760 7.543022 6.170853 36 H 2.929263 4.246323 5.260328 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262990 9.055536 8.680470 7.413506 6.432202 42 H 11.915372 12.911659 12.743480 11.543386 10.425194 43 H 11.040865 12.198905 12.304744 11.266693 10.006836 44 H 7.076343 8.228521 8.539477 7.771634 6.543208 45 H 5.409792 6.502833 6.797601 6.086014 4.904850 46 H 6.455232 7.445012 7.325388 6.172419 4.940707 47 H 6.782790 7.941781 8.097647 7.136139 5.822012 48 H 7.837333 8.942451 8.944979 7.838092 6.554931 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625032 5.611858 6.428098 7.187701 7.198938 33 H 3.166924 3.691660 4.096334 4.084758 3.606313 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762822 4.037544 4.989290 5.046448 4.094397 36 H 7.309001 8.318707 9.600883 10.029841 9.215970 37 H 8.331270 9.142048 10.507938 11.150877 10.504460 38 H 10.045630 10.629563 12.012708 12.838475 12.368660 39 H 8.148532 8.190931 9.476234 10.606163 10.581241 40 H 5.904578 6.138628 7.477506 8.484019 8.322432 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988583 4.921050 4.976239 4.040824 45 H 3.461034 4.488503 5.708019 6.129333 5.423664 46 H 3.319627 3.649007 4.727623 5.433281 5.217083 47 H 4.007773 4.724208 5.633686 5.956775 5.404698 48 H 2.671908 3.194779 3.927229 4.236240 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465126 0.000000 33 H 3.108809 4.161478 0.000000 34 H 4.434503 5.026276 4.983583 0.000000 35 H 2.828095 7.126636 4.779179 3.483167 0.000000 36 H 7.861205 8.798067 8.573836 5.229445 5.211595 37 H 9.129059 8.396119 9.261347 5.632013 6.806413 38 H 11.022552 9.126383 10.880927 7.017272 8.931432 39 H 9.437219 7.384878 9.494972 5.012471 8.081791 40 H 7.130500 6.481876 7.592199 2.756261 5.633055 41 H 3.363428 5.278279 4.255496 3.182955 4.521411 42 H 3.383810 7.965813 4.849095 6.933385 6.052598 43 H 2.132516 7.984613 4.102604 6.554029 4.562909 44 H 2.800514 5.158918 2.676916 3.644972 2.560704 45 H 4.099165 4.603037 3.783529 2.559544 3.028966 46 H 4.242056 7.415977 6.260396 2.653093 3.060131 47 H 4.428567 8.596704 6.840291 3.880981 2.513986 48 H 3.069159 7.887750 5.750855 3.754156 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708566 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744414 4.292371 4.950988 2.470143 0.000000 41 H 8.221108 8.814572 10.098937 7.350797 5.456054 42 H 11.091101 12.233128 13.909620 11.582256 9.502333 43 H 9.723650 11.145107 13.113323 11.540797 9.239039 44 H 6.055992 7.086906 9.032281 8.286561 6.107746 45 H 4.864986 5.513113 7.318606 6.655864 4.598852 46 H 5.798725 6.885353 8.468941 6.399727 4.062005 47 H 5.351601 6.963095 8.869840 7.555864 5.164811 48 H 6.691851 8.110827 9.929636 8.105745 5.719982 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479378 5.975365 4.514484 0.000000 45 H 4.571324 7.187103 6.069815 1.770076 0.000000 46 H 3.490857 6.386948 6.050410 4.763254 4.411893 47 H 4.893535 6.869828 5.982836 4.908561 4.829303 48 H 3.558068 5.131256 4.544438 4.417567 4.745178 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 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 3121.4447436811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000790 0.000000233 2 9 0.000000330 0.000001134 0.000000702 3 9 -0.000000424 0.000000399 -0.000000079 4 8 -0.000000200 -0.000000064 -0.000000096 5 7 0.000000721 -0.000000320 0.000000357 6 7 0.000000715 -0.000000534 0.000000277 7 7 0.000001207 -0.000000620 0.000000342 8 7 -0.000000258 0.000000052 -0.000000088 9 7 -0.000000385 -0.000002214 -0.000001101 10 6 0.000000912 -0.000000759 0.000000315 11 6 0.000000924 0.000000012 0.000000569 12 6 0.000000420 0.000000139 0.000000407 13 6 0.000000109 0.000000445 0.000000189 14 6 -0.000000177 0.000000616 0.000000228 15 6 -0.000000631 0.000000882 -0.000000055 16 6 -0.000000241 0.000000441 0.000000096 17 6 -0.000000101 0.000000348 0.000000108 18 6 -0.000000127 -0.000000095 -0.000000261 19 6 -0.000000683 -0.000001632 -0.000001207 20 6 -0.000000191 -0.000000494 -0.000000396 21 6 -0.000000048 -0.000000733 -0.000000216 22 6 0.000000081 -0.000001180 -0.000000570 23 6 -0.000000350 -0.000001376 -0.000000726 24 6 -0.000000548 -0.000001219 -0.000000599 25 6 -0.000000327 -0.000000801 -0.000000589 26 6 -0.000000041 0.000000513 0.000000243 27 6 -0.000000229 0.000000400 0.000000062 28 6 -0.000000166 0.000000576 0.000000064 29 6 -0.000000076 0.000000955 0.000000350 30 6 0.000000133 0.000001149 0.000000582 31 6 0.000000244 0.000000898 0.000000469 32 1 0.000001009 -0.000001160 0.000000150 33 1 0.000000966 0.000000178 0.000000625 34 1 -0.000000187 -0.000000109 -0.000000223 35 1 -0.000000022 0.000000985 0.000000361 36 1 -0.000000045 0.000000286 0.000000124 37 1 0.000000072 -0.000000462 -0.000000142 38 1 -0.000000017 -0.000001214 -0.000000565 39 1 -0.000000690 -0.000001407 -0.000000975 40 1 -0.000000579 -0.000000662 -0.000000576 41 1 -0.000000307 0.000000083 -0.000000161 42 1 -0.000000086 0.000001110 0.000000403 43 1 0.000000259 0.000001446 0.000000750 44 1 0.000000711 0.000000472 0.000000631 45 1 0.000000566 0.000000069 0.000000300 46 1 -0.000000813 0.000000567 -0.000000266 47 1 -0.000000791 0.000001073 -0.000000056 48 1 -0.000000679 0.000001036 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 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 0.000000267 RMS 0.000000059 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 90 175 DE= 2.32D-11 DEPred=-5.40D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-7.62378652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89315497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 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0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.809750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926459 6.673988 2 9 0 -1.988320 10.819615 2.821632 3 9 0 2.368695 9.374722 -0.053922 4 8 0 1.084362 8.418114 4.470997 5 7 0 1.125694 11.198091 5.088914 6 7 0 2.144357 10.918950 5.933724 7 7 0 2.700484 12.625137 4.565929 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769638 4.254577 11.989589 10 6 0 3.060433 11.797968 5.581515 11 6 0 1.478395 12.214617 4.284378 12 6 0 -0.101721 10.427982 5.116298 13 6 0 -0.055004 9.191334 4.180186 14 6 0 -1.351357 8.339594 4.374188 15 6 0 -1.369561 7.118391 3.444118 16 6 0 -1.478635 7.879728 5.803598 17 6 0 -2.193956 7.228459 8.034309 18 6 0 -0.874665 7.012503 7.765519 19 6 0 2.985511 4.722271 11.278226 20 6 0 0.120904 6.429459 8.682176 21 6 0 -0.114470 6.371080 10.060132 22 6 0 0.818276 5.809769 10.914037 23 6 0 2.013883 5.301514 10.396978 24 6 0 2.264301 5.361372 9.023450 25 6 0 1.322285 5.921861 8.177761 26 6 0 0.070374 9.649148 2.730455 27 6 0 1.179540 9.294249 1.966893 28 6 0 1.284298 9.733447 0.659016 29 6 0 0.321851 10.524089 0.058197 30 6 0 -0.789948 10.885366 0.808468 31 6 0 -0.892048 10.445697 2.114861 32 1 0 4.019553 11.849478 6.077654 33 1 0 0.822099 12.620315 3.528144 34 1 0 0.911358 7.972161 5.323312 35 1 0 -2.207657 8.975382 4.141057 36 1 0 -2.744232 7.002615 8.934908 37 1 0 -1.027508 6.781861 10.475326 38 1 0 0.628975 5.770636 11.980292 39 1 0 3.191466 4.967060 8.624162 40 1 0 1.510922 5.962854 7.112284 41 1 0 1.954261 8.676507 2.399712 42 1 0 0.442376 10.846407 -0.968791 43 1 0 -1.578160 11.502476 0.394370 44 1 0 -0.929906 11.080872 4.842128 45 1 0 -0.239434 10.104756 6.147353 46 1 0 -0.487761 6.499153 3.616988 47 1 0 -2.260835 6.514981 3.627512 48 1 0 -1.377741 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647501 4.234263 4.799948 0.000000 5 N 5.482513 3.870516 5.596292 2.848123 0.000000 6 N 5.978590 5.174360 6.187639 3.085019 1.352516 7 N 7.666087 5.318586 5.658472 4.507761 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375887 9 N 9.341927 12.661170 13.161485 9.004164 10.140125 10 C 7.255833 5.836440 6.173230 4.069585 2.084640 11 C 6.630214 4.012950 5.261035 3.821457 1.343503 12 C 4.118024 2.996351 5.826104 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994437 5.875239 2.438906 3.849366 15 C 3.697666 3.803868 5.594807 2.960658 5.057233 16 C 1.734486 4.218392 7.165717 2.938475 4.278415 17 C 1.718345 6.333300 9.531197 4.985964 5.954277 18 C 2.539999 6.338481 8.788807 4.082573 5.355820 19 C 8.187284 11.551215 12.265535 7.975712 9.148921 20 C 3.984752 7.620254 9.489285 4.755736 6.054832 21 C 4.699586 8.700383 10.838914 6.071736 7.039251 22 C 6.072198 9.922829 11.636529 6.956078 7.941069 23 C 6.758094 10.190825 11.222220 6.759767 7.983361 24 C 6.291535 9.291918 9.925550 5.608988 7.130518 25 C 4.977337 7.977231 8.987649 4.475264 6.117044 26 C 5.273792 2.369921 3.620821 2.360742 3.012516 27 C 6.427625 3.618378 2.346115 2.654658 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668440 29 C 7.836241 3.613973 2.350146 4.948672 5.138925 30 C 6.924441 2.343768 3.605938 4.797342 4.699968 31 C 5.611078 1.356890 4.059933 3.683567 3.671835 32 H 8.044512 6.910632 6.815128 4.792802 3.126712 33 H 6.809615 3.411765 5.075139 4.314656 2.133282 34 H 4.117650 4.772267 5.745055 0.977366 3.241529 35 H 2.847755 2.278197 6.220957 3.355115 4.117049 36 H 2.453566 7.246587 10.609805 6.048823 6.882588 37 H 4.423286 8.706644 11.363194 6.571855 7.290597 38 H 6.768760 10.780699 12.682207 7.975339 8.786074 39 H 7.115192 9.734061 9.767988 5.796416 7.455947 40 H 4.919352 7.364952 7.983178 3.631343 5.625846 41 H 6.569713 4.507202 2.584488 2.261352 3.778455 42 H 8.867834 4.502923 2.591051 5.991665 6.106259 43 H 7.360815 2.554630 4.506213 5.763783 5.426068 44 H 4.183483 2.295844 6.145162 3.359359 2.073676 45 H 3.538805 3.824924 6.766912 2.721648 2.044321 46 H 4.193413 4.642269 5.468439 2.623607 5.181682 47 H 3.433350 4.387890 6.569903 3.940015 5.961191 48 H 4.592860 3.471643 4.882128 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447069 6.433784 0.000000 9 N 9.150350 11.239221 7.628150 0.000000 10 C 1.317543 1.358377 5.740594 9.923161 0.000000 11 C 2.200591 1.319582 5.666461 11.312927 2.087823 12 C 2.440103 3.603158 3.364686 10.017010 3.477428 13 C 3.301021 4.419560 2.966891 9.999311 4.297000 14 C 4.615761 5.900852 2.476367 10.045213 5.734272 15 C 5.743692 6.938874 3.180568 10.374867 6.789090 16 C 4.730737 6.443273 1.300711 8.885526 6.000422 17 C 6.070679 8.069036 2.302828 7.749366 7.382765 18 C 5.265957 7.383816 1.381671 6.857002 6.569289 19 C 8.226182 10.372631 6.488059 1.157424 9.084251 20 C 5.639492 7.873001 2.467409 5.383526 6.861182 21 C 6.543138 8.787688 3.729531 4.825835 7.719400 22 C 7.257116 9.502127 4.874449 3.505135 8.325958 23 C 7.175879 9.386587 5.086506 2.591364 8.154009 24 C 6.359831 8.533582 4.254308 3.505570 7.342377 25 C 5.539170 7.738131 2.876188 4.826946 6.655095 26 C 4.021782 4.375266 4.426475 11.336556 4.656868 27 C 4.393891 4.490331 5.187812 11.513529 4.782453 28 C 5.474273 5.062748 6.533739 12.828750 5.625646 29 C 6.164354 5.512889 7.204709 13.912301 6.295207 30 C 5.905889 5.415573 6.681763 13.775872 6.200020 31 C 4.901779 4.864564 5.356421 12.552750 5.428483 32 H 2.098323 2.151024 6.363338 9.627873 1.081073 33 H 3.229524 2.146008 6.160076 12.258451 3.146860 34 H 3.252146 5.042300 1.918614 8.150426 4.395678 35 H 5.092262 6.131156 3.316609 10.936797 6.147738 36 H 6.945724 8.963574 3.345303 7.701513 8.242256 37 H 6.913926 9.108390 4.065495 5.629633 8.113075 38 H 8.084708 10.307673 5.830564 3.487448 9.120585 39 H 6.615126 8.680810 4.894462 3.488268 7.479049 40 H 5.133530 7.230837 2.532493 5.639868 6.228386 41 H 4.189741 4.565197 4.939099 10.715167 4.592494 42 H 7.109622 6.236671 8.277316 14.914507 7.118020 43 H 6.699409 6.080219 7.437634 14.682646 6.964936 44 H 3.266327 3.954841 4.073383 10.943958 4.121131 45 H 2.528044 4.182863 2.756403 9.188524 3.751834 46 H 5.641801 6.970874 3.005483 9.657329 6.672817 47 H 6.642234 7.926495 3.474442 10.554638 7.748804 48 H 6.090217 6.952534 4.187047 11.338848 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976890 2.526361 1.506948 2.481668 17 C 7.239470 4.809281 4.825169 3.916770 4.664932 18 C 6.687095 4.391050 4.274782 3.672811 4.350935 19 C 10.359564 8.947374 8.921851 8.919596 9.278000 20 C 7.392663 5.362204 5.284582 4.937098 5.489386 21 C 8.369199 6.395320 6.521590 6.142874 6.775350 22 C 9.241764 7.469141 7.585667 7.340092 7.892959 23 C 9.243464 7.657809 7.619678 7.538486 7.942983 24 C 8.369194 6.821615 6.595831 6.599881 6.886291 25 C 7.401458 5.630762 5.344809 5.240321 5.575401 26 C 3.313432 2.515640 1.525462 2.537343 2.997909 27 C 3.740134 3.584094 2.536407 3.621032 3.662577 28 C 4.397400 4.719194 3.806082 4.763613 4.651697 29 C 4.696391 5.076715 4.348454 5.118536 5.091573 30 C 4.358238 4.386371 3.844265 4.417068 4.633865 31 C 3.668090 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221889 6.638355 7.639453 33 H 1.080373 2.860420 3.598942 4.874862 5.922973 34 H 4.404469 2.664628 1.930538 2.481074 3.076180 35 H 4.909192 2.737902 2.163812 1.091708 2.153264 36 H 8.162290 5.770423 5.884710 4.952553 5.661439 37 H 8.609427 6.547554 6.810294 6.305181 7.047562 38 H 10.073406 8.327017 8.544627 8.268863 8.869997 39 H 8.619480 7.278177 6.937794 7.076264 7.229388 40 H 6.861681 5.149947 4.633833 4.619384 4.804986 41 H 4.036910 3.830740 2.733548 3.865123 3.816582 42 H 5.526403 6.123678 5.431264 6.168388 6.054336 43 H 4.998184 5.062708 4.689753 5.088635 5.344593 44 H 2.719628 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737935 4.183664 46 H 6.080931 4.222873 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287688 6.766973 27 C 4.877199 7.243032 6.561265 10.529266 7.377178 28 C 6.126728 8.530426 7.909934 11.864806 8.754480 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219306 7.962839 12.722172 9.092856 31 C 4.531562 6.861883 6.611887 11.478690 7.764397 32 H 6.787053 7.986865 7.085096 8.883258 7.166561 33 H 5.739707 7.646844 7.230624 11.274894 8.085940 34 H 2.439526 4.188744 3.174146 7.094004 3.779777 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022190 2.686914 4.590047 2.148122 41 H 4.899599 7.145155 6.289962 9.773816 6.919521 42 H 7.639157 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775825 8.659596 13.610900 9.864585 44 H 3.387160 5.160323 5.010080 9.858279 6.122566 45 H 2.569929 3.956494 3.547395 8.105385 4.479171 46 H 2.769311 4.791212 4.198039 8.597412 5.102103 47 H 2.685092 4.464682 4.392277 9.448353 5.588347 48 H 3.436944 5.698709 5.407163 10.257755 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025227 7.924652 6.718117 27 C 8.701718 9.608512 9.365062 8.151026 7.068823 28 C 10.081818 10.989899 10.723909 9.488899 8.429778 29 C 10.838660 11.845695 11.705923 10.526277 9.386623 30 C 10.316411 11.422372 11.444666 10.359965 9.132601 31 C 8.962949 10.091706 10.173520 9.140103 7.882075 32 H 7.934930 8.373580 8.096611 7.338537 6.842685 33 H 9.088288 10.046639 10.107724 9.217949 8.169358 34 H 5.104238 5.995065 5.838664 4.726277 3.538428 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055517 8.680461 7.413511 6.432210 42 H 11.915359 12.911647 12.743476 11.543392 10.425201 43 H 11.040859 12.198902 12.304750 11.266706 10.006849 44 H 7.076344 8.228532 8.539510 7.771685 6.543257 45 H 5.409787 6.502840 6.797638 6.086075 4.904909 46 H 6.455219 7.444992 7.325354 6.172375 4.940666 47 H 6.782787 7.941769 8.097616 7.136093 5.821968 48 H 7.837325 8.942437 8.944954 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625051 5.611882 6.428129 7.187734 7.198967 33 H 3.166897 3.691611 4.096283 4.084721 3.606298 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046448 4.094397 36 H 7.308993 8.318702 9.600879 10.029837 9.215964 37 H 8.331249 9.142023 10.507914 11.150857 10.504443 38 H 10.045615 10.629541 12.012686 12.838457 12.368648 39 H 8.148555 8.190949 9.476249 10.606178 10.581261 40 H 5.904606 6.138653 7.477526 8.484038 8.322453 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921044 4.976233 4.040819 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319628 3.649010 4.727627 5.433284 5.217085 47 H 4.007774 4.724211 5.633690 5.956779 5.404700 48 H 2.671909 3.194782 3.927233 4.236244 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026280 4.983566 0.000000 35 H 2.828094 7.126638 4.779186 3.483165 0.000000 36 H 7.861197 8.797997 8.573818 5.229434 5.211596 37 H 9.129042 8.396016 9.261314 5.631986 6.806413 38 H 11.022542 9.126307 10.880910 7.017253 8.931433 39 H 9.437243 7.384992 9.495031 5.012498 8.081795 40 H 7.130524 6.481977 7.592255 2.756304 5.633059 41 H 3.363428 5.278299 4.255441 3.182953 4.521412 42 H 3.383810 7.965848 4.849059 6.933383 6.052599 43 H 2.132516 7.984642 4.102603 6.554029 4.562908 44 H 2.800511 5.158916 2.676931 3.644980 2.560710 45 H 4.099163 4.603029 3.783536 2.559556 3.028963 46 H 4.242056 7.415978 6.260372 2.653079 3.060131 47 H 4.428567 8.596704 6.840282 3.880969 2.513987 48 H 3.069160 7.887761 5.750838 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282719 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814543 10.098911 7.350814 5.456079 42 H 11.091098 12.233107 13.909602 11.582270 9.502350 43 H 9.723644 11.145093 13.113315 11.540818 9.239059 44 H 6.055973 7.086886 9.032281 8.286627 6.107812 45 H 4.864951 5.513079 7.318600 6.655943 4.598934 46 H 5.798741 6.885350 8.468925 6.399673 4.061950 47 H 5.351627 6.963108 8.869836 7.555804 5.164749 48 H 6.691866 8.110827 9.929626 8.105704 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975359 4.514481 0.000000 45 H 4.571325 7.187101 6.069813 1.770076 0.000000 46 H 3.490860 6.386952 6.050412 4.763257 4.411892 47 H 4.893539 6.869833 5.982838 4.908567 4.829301 48 H 3.558070 5.131261 4.544440 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450033626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000011 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3345 933. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000027 0.000000742 0.000000310 2 9 0.000000371 0.000001141 0.000000685 3 9 -0.000000351 0.000000366 -0.000000121 4 8 -0.000000104 -0.000000072 -0.000000076 5 7 0.000000759 -0.000000083 0.000000422 6 7 0.000000762 -0.000000617 0.000000183 7 7 0.000001070 -0.000000472 0.000000532 8 7 -0.000000224 0.000000117 -0.000000191 9 7 -0.000000451 -0.000002159 -0.000001142 10 6 0.000000990 -0.000000835 0.000000227 11 6 0.000000904 -0.000000252 0.000000438 12 6 0.000000528 0.000000199 0.000000378 13 6 -0.000000019 0.000000290 0.000000110 14 6 -0.000000197 0.000000709 0.000000175 15 6 -0.000000667 0.000000874 -0.000000035 16 6 -0.000000059 0.000000441 0.000000087 17 6 -0.000000095 0.000000259 0.000000042 18 6 -0.000000191 -0.000000059 0.000000012 19 6 -0.000000449 -0.000001783 -0.000001030 20 6 -0.000000226 -0.000000500 -0.000000368 21 6 -0.000000100 -0.000000680 -0.000000305 22 6 -0.000000177 -0.000001097 -0.000000537 23 6 -0.000000294 -0.000001393 -0.000000754 24 6 -0.000000466 -0.000001195 -0.000000772 25 6 -0.000000438 -0.000000750 -0.000000590 26 6 -0.000000010 0.000000606 0.000000218 27 6 -0.000000183 0.000000377 0.000000040 28 6 -0.000000277 0.000000587 0.000000150 29 6 -0.000000052 0.000000964 0.000000335 30 6 0.000000116 0.000001152 0.000000573 31 6 0.000000181 0.000000935 0.000000474 32 1 0.000001048 -0.000001181 0.000000161 33 1 0.000000961 0.000000203 0.000000671 34 1 -0.000000176 -0.000000156 -0.000000155 35 1 -0.000000011 0.000000970 0.000000389 36 1 -0.000000037 0.000000278 0.000000090 37 1 0.000000092 -0.000000516 -0.000000150 38 1 -0.000000044 -0.000001247 -0.000000520 39 1 -0.000000660 -0.000001374 -0.000000977 40 1 -0.000000538 -0.000000629 -0.000000599 41 1 -0.000000324 0.000000071 -0.000000183 42 1 -0.000000090 0.000001108 0.000000394 43 1 0.000000271 0.000001453 0.000000752 44 1 0.000000647 0.000000480 0.000000584 45 1 0.000000512 0.000000048 0.000000366 46 1 -0.000000794 0.000000557 -0.000000256 47 1 -0.000000794 0.000001084 -0.000000048 48 1 -0.000000685 0.000001040 0.000000009 ------------------------------------------------------------------- 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 0.000000101 RMS 0.000000024 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= -2.00D-11 DEPred=-2.81D-11 R= 7.12D-01 Trust test= 7.12D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.28617210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89315503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01500 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000014 0.000004 NO Predicted change in Energy=-4.042695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926444 6.673983 2 9 0 -1.988317 10.819622 2.821637 3 9 0 2.368687 9.374716 -0.053927 4 8 0 1.084359 8.418108 4.470993 5 7 0 1.125702 11.198084 5.088914 6 7 0 2.144366 10.918937 5.933721 7 7 0 2.700496 12.625126 4.565929 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769643 4.254598 11.989596 10 6 0 3.060445 11.797952 5.581512 11 6 0 1.478405 12.214611 4.284380 12 6 0 -0.101716 10.427980 5.116298 13 6 0 -0.055004 9.191333 4.180186 14 6 0 -1.351360 8.339597 4.374188 15 6 0 -1.369571 7.118396 3.444117 16 6 0 -1.478637 7.879728 5.803598 17 6 0 -2.193962 7.228444 8.034304 18 6 0 -0.874668 7.012499 7.765518 19 6 0 2.985515 4.722287 11.278231 20 6 0 0.120903 6.429460 8.682176 21 6 0 -0.114480 6.371063 10.060130 22 6 0 0.818267 5.809758 10.914036 23 6 0 2.013885 5.301525 10.396981 24 6 0 2.264313 5.361402 9.023456 25 6 0 1.322295 5.921885 8.177766 26 6 0 0.070373 9.649148 2.730455 27 6 0 1.179536 9.294245 1.966890 28 6 0 1.284293 9.733445 0.659013 29 6 0 0.321847 10.524091 0.058197 30 6 0 -0.789948 10.885372 0.808471 31 6 0 -0.892048 10.445701 2.114864 32 1 0 4.019566 11.849457 6.077649 33 1 0 0.822109 12.620314 3.528149 34 1 0 0.911357 7.972159 5.323311 35 1 0 -2.207658 8.975389 4.141061 36 1 0 -2.744239 7.002593 8.934899 37 1 0 -1.027528 6.781826 10.475321 38 1 0 0.628957 5.770610 11.980290 39 1 0 3.191487 4.967107 8.624171 40 1 0 1.510940 5.962891 7.112290 41 1 0 1.954255 8.676500 2.399706 42 1 0 0.442372 10.846410 -0.968791 43 1 0 -1.578159 11.502485 0.394375 44 1 0 -0.929898 11.080873 4.842130 45 1 0 -0.239429 10.104753 6.147354 46 1 0 -0.487773 6.499154 3.616983 47 1 0 -2.260847 6.514989 3.627511 48 1 0 -1.377753 7.428464 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482526 3.870516 5.596293 2.848123 0.000000 6 N 5.978603 5.174359 6.187638 3.085017 1.352516 7 N 7.666101 5.318586 5.658475 4.507762 2.188592 8 N 2.551342 5.245509 7.415059 2.763648 4.375881 9 N 9.341927 12.661165 13.161487 9.004163 10.140110 10 C 7.255847 5.836440 6.173230 4.069584 2.084640 11 C 6.630228 4.012950 5.261037 3.821457 1.343503 12 C 4.118037 2.996350 5.826104 2.421318 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875238 2.438906 3.849366 15 C 3.697657 3.803867 5.594806 2.960658 5.057233 16 C 1.734487 4.218393 7.165716 2.938475 4.278416 17 C 1.718345 6.333304 9.531197 4.985967 5.954287 18 C 2.539999 6.338482 8.788808 4.082575 5.355821 19 C 8.187284 11.551211 12.265537 7.975711 9.148907 20 C 3.984752 7.620252 9.489287 4.755736 6.054827 21 C 4.699585 8.700386 10.838921 6.071742 7.039260 22 C 6.072198 9.922831 11.636535 6.956083 7.941072 23 C 6.758094 10.190822 11.222222 6.759766 7.983349 24 C 6.291535 9.291910 9.925547 5.608980 7.130492 25 C 4.977337 7.977224 8.987644 4.475255 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012516 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836243 3.613972 2.350146 4.948672 5.138926 30 C 6.924444 2.343768 3.605938 4.797342 4.699968 31 C 5.611083 1.356890 4.059933 3.683567 3.671835 32 H 8.044525 6.910631 6.815128 4.792801 3.126712 33 H 6.809628 3.411765 5.075143 4.314657 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241525 35 H 2.847756 2.278198 6.220958 3.355115 4.117049 36 H 2.453565 7.246593 10.609806 6.048826 6.882601 37 H 4.423285 8.706652 11.363205 6.571867 7.290619 38 H 6.768759 10.780703 12.682217 7.975347 8.786085 39 H 7.115193 9.734049 9.767979 5.796403 7.455910 40 H 4.919354 7.364940 7.983167 3.631324 5.625808 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867836 4.502923 2.591051 5.991666 6.106260 43 H 7.360819 2.554630 4.506214 5.763784 5.426069 44 H 4.183498 2.295842 6.145161 3.359359 2.073676 45 H 3.538819 3.824923 6.766913 2.721649 2.044321 46 H 4.193404 4.642268 5.468437 2.623607 5.181682 47 H 3.433335 4.387889 6.569902 3.940016 5.961191 48 H 4.592852 3.471641 4.882127 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433778 0.000000 9 N 9.150331 11.239201 7.628151 0.000000 10 C 1.317543 1.358377 5.740587 9.923139 0.000000 11 C 2.200591 1.319582 5.666456 11.312910 2.087823 12 C 2.440103 3.603158 3.364681 10.017000 3.477429 13 C 3.301020 4.419561 2.966889 9.999308 4.296999 14 C 4.615759 5.900852 2.476367 10.045214 5.734272 15 C 5.743691 6.938875 3.180574 10.374877 6.789090 16 C 4.730737 6.443274 1.300711 8.885527 6.000422 17 C 6.070689 8.069046 2.302828 7.749366 7.382776 18 C 5.265957 7.383816 1.381671 6.857002 6.569289 19 C 8.226165 10.372613 6.488060 1.157424 9.084232 20 C 5.639486 7.872996 2.467410 5.383526 6.861176 21 C 6.543149 8.787698 3.729532 4.825835 7.719411 22 C 7.257120 9.502131 4.874450 3.505135 8.325963 23 C 7.175865 9.386572 5.086507 2.591364 8.153993 24 C 6.359799 8.533551 4.254307 3.505570 7.342342 25 C 5.539139 7.738103 2.876187 4.826946 6.655063 26 C 4.021781 4.375267 4.426474 11.336554 4.656868 27 C 4.393890 4.490333 5.187812 11.513528 4.782453 28 C 5.474272 5.062751 6.533739 12.828750 5.625646 29 C 6.164354 5.512891 7.204709 13.912301 6.295208 30 C 5.905888 5.415574 6.681762 13.775870 6.200020 31 C 4.901778 4.864564 5.356420 12.552747 5.428483 32 H 2.098323 2.151024 6.363330 9.627848 1.081073 33 H 3.229524 2.146008 6.160072 12.258436 3.146860 34 H 3.252140 5.042296 1.918614 8.150424 4.395673 35 H 5.092261 6.131156 3.316608 10.936796 6.147737 36 H 6.945738 8.963588 3.345303 7.701513 8.242271 37 H 6.913952 9.108415 4.065497 5.629632 8.113102 38 H 8.084721 10.307686 5.830565 3.487447 9.120600 39 H 6.615078 8.680764 4.894461 3.488268 7.478997 40 H 5.133483 7.230794 2.532491 5.639868 6.228338 41 H 4.189741 4.565200 4.939099 10.715168 4.592495 42 H 7.109622 6.236673 8.277316 14.914507 7.118020 43 H 6.699408 6.080220 7.437634 14.682643 6.964936 44 H 3.266327 3.954840 4.073379 10.943948 4.121131 45 H 2.528045 4.182863 2.756397 9.188513 3.751835 46 H 5.641800 6.970874 3.005491 9.657343 6.672817 47 H 6.642233 7.926495 3.474448 10.554650 7.748804 48 H 6.090216 6.952535 4.187052 11.338858 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976891 2.526362 1.506948 2.481668 17 C 7.239480 4.809291 4.825173 3.916770 4.664928 18 C 6.687095 4.391051 4.274783 3.672811 4.350937 19 C 10.359549 8.947365 8.921848 8.919598 9.278009 20 C 7.392658 5.362201 5.284581 4.937098 5.489391 21 C 8.369207 6.395327 6.521595 6.142876 6.775352 22 C 9.241768 7.469144 7.585671 7.340094 7.892963 23 C 9.243451 7.657801 7.619675 7.538487 7.942992 24 C 8.369168 6.821597 6.595822 6.599881 6.886303 25 C 7.401434 5.630744 5.344800 5.240321 5.575412 26 C 3.313433 2.515640 1.525462 2.537343 2.997909 27 C 3.740136 3.584095 2.536407 3.621032 3.662576 28 C 4.397402 4.719194 3.806082 4.763612 4.651696 29 C 4.696393 5.076715 4.348454 5.118536 5.091572 30 C 4.358239 4.386371 3.844265 4.417068 4.633864 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221888 6.638354 7.639452 33 H 1.080373 2.860419 3.598943 4.874862 5.922974 34 H 4.404466 2.664626 1.930537 2.481075 3.076185 35 H 4.909192 2.737901 2.163812 1.091708 2.153264 36 H 8.162303 5.770434 5.884715 4.952553 5.661433 37 H 8.609449 6.547571 6.810305 6.305184 7.047561 38 H 10.073417 8.327025 8.544634 8.268865 8.870000 39 H 8.619440 7.278152 6.937781 7.076264 7.229403 40 H 6.861643 5.149919 4.633817 4.619383 4.805001 41 H 4.036912 3.830741 2.733548 3.865123 3.816582 42 H 5.526404 6.123678 5.431264 6.168388 6.054335 43 H 4.998184 5.062707 4.689753 5.088635 5.344592 44 H 2.719627 1.089644 2.184942 2.812685 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183664 46 H 6.080931 4.222873 2.784297 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761673 10.287686 6.766973 27 C 4.877199 7.243033 6.561266 10.529266 7.377179 28 C 6.126728 8.530428 7.909935 11.864807 8.754481 29 C 6.576019 8.989375 8.553696 12.909113 9.548790 30 C 5.870220 8.219309 7.962840 12.722170 9.092856 31 C 4.531563 6.861887 6.611889 11.478687 7.764396 32 H 6.787053 7.986876 7.085096 8.883235 7.166554 33 H 5.739709 7.646854 7.230625 11.274880 8.085936 34 H 2.439527 4.188747 3.174147 7.094003 3.779777 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773817 6.919523 42 H 7.639158 10.054633 9.629207 13.927024 10.618567 43 H 6.511065 8.775828 8.659597 13.610897 9.864585 44 H 3.387162 5.160334 5.010082 9.858270 6.122564 45 H 2.569931 3.956505 3.547396 8.105375 4.479168 46 H 2.769311 4.791207 4.198042 8.597424 5.102110 47 H 2.685092 4.464674 4.392278 9.448365 5.588353 48 H 3.436944 5.698705 5.407164 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070351 9.025225 7.924645 6.718110 27 C 8.701724 9.608517 9.365062 8.151020 7.068817 28 C 10.081824 10.989904 10.723910 9.488894 8.429773 29 C 10.838666 11.845700 11.705923 10.526272 9.386618 30 C 10.316416 11.422376 11.444665 10.359958 9.132595 31 C 8.962954 10.091709 10.173517 9.140096 7.882069 32 H 7.934942 8.373585 8.096592 7.338498 6.842651 33 H 9.088295 10.046642 10.107713 9.217926 8.169337 34 H 5.104244 5.995069 5.838663 4.726269 3.538419 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929267 4.246326 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262978 9.055523 8.680462 7.413506 6.432204 42 H 11.915365 12.911652 12.743476 11.543387 10.425196 43 H 11.040863 12.198905 12.304748 11.266700 10.006843 44 H 7.076351 8.228535 8.539503 7.771669 6.543241 45 H 5.409794 6.502843 6.797629 6.086056 4.904890 46 H 6.455223 7.444998 7.325366 6.172391 4.940681 47 H 6.782786 7.941772 8.097626 7.136109 5.821984 48 H 7.837327 8.942442 8.944962 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625051 5.611882 6.428129 7.187734 7.198967 33 H 3.166899 3.691614 4.096286 4.084724 3.606300 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094398 36 H 7.308996 8.318704 9.600881 10.029839 9.215968 37 H 8.331259 9.142034 10.507924 11.150867 10.504453 38 H 10.045622 10.629549 12.012694 12.838465 12.368654 39 H 8.148543 8.190938 9.476239 10.606169 10.581250 40 H 5.904592 6.138640 7.477515 8.484027 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921043 4.976232 4.040818 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319626 3.649008 4.727625 5.433282 5.217083 47 H 4.007773 4.724210 5.633689 5.956778 5.404699 48 H 2.671908 3.194782 3.927232 4.236243 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026274 4.983565 0.000000 35 H 2.828095 7.126637 4.779187 3.483165 0.000000 36 H 7.861201 8.798013 8.573831 5.229437 5.211596 37 H 9.129052 8.396045 9.261334 5.631996 6.806415 38 H 11.022548 9.126323 10.880920 7.017260 8.931433 39 H 9.437231 7.384933 9.494997 5.012486 8.081793 40 H 7.130512 6.481925 7.592222 2.756285 5.633056 41 H 3.363428 5.278298 4.255444 3.182954 4.521413 42 H 3.383810 7.965848 4.849062 6.933384 6.052600 43 H 2.132516 7.984642 4.102604 6.554029 4.562909 44 H 2.800510 5.158917 2.676929 3.644978 2.560709 45 H 4.099162 4.603030 3.783536 2.559554 3.028960 46 H 4.242055 7.415977 6.260373 2.653085 3.060131 47 H 4.428567 8.596703 6.840283 3.880973 2.513987 48 H 3.069159 7.887760 5.750839 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814555 10.098920 7.350803 5.456066 42 H 11.091100 12.233117 13.909610 11.582261 9.502340 43 H 9.723648 11.145102 13.113320 11.540807 9.239049 44 H 6.055986 7.086903 9.032290 8.286604 6.107787 45 H 4.864965 5.513098 7.318609 6.655916 4.598904 46 H 5.798735 6.885350 8.468929 6.399692 4.061971 47 H 5.351616 6.963101 8.869835 7.555825 5.164772 48 H 6.691860 8.110826 9.929629 8.105718 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975358 4.514479 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490859 6.386950 6.050410 4.763256 4.411893 47 H 4.893538 6.869832 5.982838 4.908566 4.829300 48 H 3.558071 5.131260 4.544439 4.417569 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450417020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000001 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2954 903. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 -0.000000170 0.000000793 0.000000334 2 9 0.000000321 0.000001142 0.000000710 3 9 -0.000000438 0.000000396 -0.000000057 4 8 -0.000000157 -0.000000062 -0.000000134 5 7 0.000000746 -0.000000277 0.000000278 6 7 0.000000748 -0.000000571 0.000000327 7 7 0.000001122 -0.000000629 0.000000350 8 7 -0.000000172 -0.000000075 0.000000172 9 7 -0.000000455 -0.000002176 -0.000001158 10 6 0.000000953 -0.000000773 0.000000267 11 6 0.000000906 0.000000044 0.000000593 12 6 0.000000456 0.000000175 0.000000391 13 6 0.000000155 0.000000364 0.000000268 14 6 -0.000000164 0.000000683 0.000000058 15 6 -0.000000649 0.000000822 -0.000000072 16 6 -0.000000142 0.000000420 0.000000126 17 6 0.000000099 0.000000290 0.000000052 18 6 -0.000000179 -0.000000041 -0.000000258 19 6 -0.000000382 -0.000001809 -0.000000944 20 6 -0.000000245 -0.000000481 -0.000000406 21 6 -0.000000065 -0.000000679 -0.000000400 22 6 -0.000000168 -0.000001072 -0.000000499 23 6 -0.000000376 -0.000001358 -0.000000756 24 6 -0.000000517 -0.000001205 -0.000000865 25 6 -0.000000500 -0.000000736 -0.000000564 26 6 -0.000000013 0.000000512 0.000000286 27 6 -0.000000103 0.000000363 -0.000000037 28 6 -0.000000236 0.000000619 0.000000046 29 6 -0.000000045 0.000000924 0.000000394 30 6 0.000000194 0.000001141 0.000000488 31 6 0.000000092 0.000001008 0.000000429 32 1 0.000001027 -0.000001175 0.000000154 33 1 0.000000971 0.000000173 0.000000656 34 1 -0.000000204 -0.000000122 -0.000000200 35 1 -0.000000060 0.000001016 0.000000371 36 1 -0.000000027 0.000000311 0.000000068 37 1 0.000000112 -0.000000469 -0.000000138 38 1 -0.000000005 -0.000001217 -0.000000516 39 1 -0.000000655 -0.000001432 -0.000000969 40 1 -0.000000559 -0.000000671 -0.000000554 41 1 -0.000000311 0.000000074 -0.000000146 42 1 -0.000000093 0.000001101 0.000000423 43 1 0.000000260 0.000001438 0.000000767 44 1 0.000000678 0.000000475 0.000000601 45 1 0.000000538 0.000000049 0.000000350 46 1 -0.000000796 0.000000567 -0.000000251 47 1 -0.000000809 0.000001079 -0.000000043 48 1 -0.000000682 0.000001050 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002176 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 0.000000264 RMS 0.000000054 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= 2.41D-11 DEPred=-4.04D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.13017424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89315501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03444 D14 -1.55817 -0.00000 0.00000 -0.00001 -0.00001 -1.55818 D15 2.58269 -0.00000 0.00000 -0.00001 -0.00001 2.58268 D16 0.54316 -0.00000 0.00000 -0.00001 -0.00001 0.54314 D17 1.55404 -0.00000 0.00000 -0.00001 -0.00001 1.55403 D18 -0.58828 -0.00000 0.00000 -0.00001 -0.00001 -0.58829 D19 -2.62782 0.00000 0.00000 -0.00001 -0.00001 -2.62783 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00748 D27 -3.12023 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 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0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000218 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.422779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926485 6.673998 2 9 0 -1.988328 10.819600 2.821621 3 9 0 2.368708 9.374733 -0.053914 4 8 0 1.084365 8.418126 4.471004 5 7 0 1.125681 11.198102 5.088915 6 7 0 2.144334 10.918973 5.933741 7 7 0 2.700473 12.625146 4.565933 8 7 0 -0.492535 7.381470 6.490037 9 7 0 3.769633 4.254542 11.989575 10 6 0 3.060412 11.797989 5.581532 11 6 0 1.478388 12.214620 4.284372 12 6 0 -0.101733 10.427989 5.116294 13 6 0 -0.055005 9.191338 4.180187 14 6 0 -1.351354 8.339591 4.374187 15 6 0 -1.369547 7.118384 3.444123 16 6 0 -1.478632 7.879731 5.803600 17 6 0 -2.193947 7.228484 8.034319 18 6 0 -0.874661 7.012511 7.765522 19 6 0 2.985507 4.722243 11.278215 20 6 0 0.120908 6.429459 8.682175 21 6 0 -0.114452 6.371104 10.060135 22 6 0 0.818292 5.809785 10.914037 23 6 0 2.013881 5.301495 10.396970 24 6 0 2.264285 5.361330 9.023438 25 6 0 1.322271 5.921828 8.177754 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179546 9.294255 1.966897 28 6 0 1.284306 9.733451 0.659019 29 6 0 0.321855 10.524084 0.058195 30 6 0 -0.789949 10.885355 0.808461 31 6 0 -0.892051 10.445688 2.114855 32 1 0 4.019526 11.849508 6.077682 33 1 0 0.822101 12.620307 3.528125 34 1 0 0.911359 7.972169 5.323316 35 1 0 -2.207656 8.975373 4.141051 36 1 0 -2.744220 7.002651 8.934921 37 1 0 -1.027476 6.781911 10.475334 38 1 0 0.629002 5.770671 11.980295 39 1 0 3.191436 4.966992 8.624145 40 1 0 1.510896 5.962803 7.112273 41 1 0 1.954270 8.676520 2.399720 42 1 0 0.442381 10.846400 -0.968794 43 1 0 -1.578164 11.502457 0.394358 44 1 0 -0.929918 11.080875 4.842116 45 1 0 -0.239450 10.104766 6.147349 46 1 0 -0.487744 6.499152 3.616998 47 1 0 -2.260818 6.514970 3.627516 48 1 0 -1.377725 7.428446 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918409 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482490 3.870521 5.596291 2.848120 0.000000 6 N 5.978560 5.174366 6.187651 3.085023 1.352516 7 N 7.666063 5.318597 5.658466 4.507753 2.188592 8 N 2.551342 5.245514 7.415059 2.763650 4.375893 9 N 9.341927 12.661180 13.161480 9.004166 10.140149 10 C 7.255805 5.836449 6.173239 4.069584 2.084640 11 C 6.630194 4.012960 5.261022 3.821447 1.343503 12 C 4.118004 2.996352 5.826102 2.421317 1.449264 13 C 4.045237 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994436 5.875240 2.438907 3.849366 15 C 3.697680 3.803867 5.594812 2.960658 5.057232 16 C 1.734486 4.218390 7.165718 2.938475 4.278411 17 C 1.718345 6.333294 9.531196 4.985959 5.954259 18 C 2.539999 6.338481 8.788806 4.082571 5.355816 19 C 8.187284 11.551224 12.265530 7.975714 9.148942 20 C 3.984752 7.620257 9.489283 4.755735 6.054836 21 C 4.699587 8.700381 10.838904 6.071725 7.039238 22 C 6.072199 9.922830 11.636519 6.956070 7.941063 23 C 6.758094 10.190833 11.222216 6.759768 7.983377 24 C 6.291534 9.291930 9.925554 5.608999 7.130554 25 C 4.977335 7.977242 8.987654 4.475276 6.117077 26 C 5.273787 2.369922 3.620821 2.360742 3.012518 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037485 4.668441 29 C 7.836239 3.613973 2.350146 4.948673 5.138928 30 C 6.924436 2.343768 3.605937 4.797342 4.699972 31 C 5.611072 1.356890 4.059933 3.683567 3.671839 32 H 8.044481 6.910641 6.815144 4.792804 3.126712 33 H 6.809601 3.411774 5.075111 4.314641 2.133282 34 H 4.117644 4.772267 5.745054 0.977366 3.241531 35 H 2.847754 2.278195 6.220959 3.355115 4.117050 36 H 2.453566 7.246580 10.609805 6.048817 6.882565 37 H 4.423288 8.706635 11.363179 6.571838 7.290565 38 H 6.768762 10.780697 12.682193 7.975326 8.786058 39 H 7.115190 9.734078 9.767997 5.796435 7.456000 40 H 4.919349 7.364968 7.983191 3.631370 5.625898 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867833 4.502923 2.591051 5.991666 6.106262 43 H 7.360810 2.554630 4.506213 5.763784 5.426074 44 H 4.183465 2.295844 6.145157 3.359359 2.073677 45 H 3.538778 3.824922 6.766912 2.721650 2.044321 46 H 4.193427 4.642268 5.468444 2.623607 5.181680 47 H 3.433372 4.387888 6.569907 3.940016 5.961190 48 H 4.592872 3.471642 4.882132 3.367356 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447074 6.433787 0.000000 9 N 9.150375 11.239243 7.628150 0.000000 10 C 1.317543 1.358377 5.740597 9.923185 0.000000 11 C 2.200591 1.319582 5.666466 11.312948 2.087823 12 C 2.440103 3.603158 3.364695 10.017031 3.477428 13 C 3.301025 4.419558 2.966895 9.999318 4.297001 14 C 4.615761 5.900851 2.476366 10.045211 5.734272 15 C 5.743695 6.938872 3.180560 10.374850 6.789091 16 C 4.730730 6.443268 1.300711 8.885526 6.000415 17 C 6.070652 8.069015 2.302828 7.749366 7.382739 18 C 5.265947 7.383809 1.381670 6.857002 6.569278 19 C 8.226204 10.372649 6.488059 1.157424 9.084272 20 C 5.639493 7.873001 2.467409 5.383526 6.861180 21 C 6.543115 8.787668 3.729529 4.825835 7.719374 22 C 7.257102 9.502114 4.874447 3.505135 8.325941 23 C 7.175896 9.386600 5.086506 2.591364 8.154024 24 C 6.359875 8.533618 4.254308 3.505570 7.342419 25 C 5.539209 7.738163 2.876188 4.826946 6.655131 26 C 4.021791 4.375267 4.426477 11.336560 4.656875 27 C 4.393902 4.490327 5.187813 11.513528 4.782460 28 C 5.474285 5.062746 6.533739 12.828748 5.625656 29 C 6.164366 5.512893 7.204710 13.912302 6.295219 30 C 5.905899 5.415581 6.681764 13.775877 6.200032 31 C 4.901788 4.864571 5.356423 12.552756 5.428493 32 H 2.098323 2.151024 6.363339 9.627898 1.081073 33 H 3.229524 2.146008 6.160081 12.258471 3.146860 34 H 3.252153 5.042297 1.918614 8.150429 4.395681 35 H 5.092262 6.131158 3.316611 10.936799 6.147739 36 H 6.945691 8.963548 3.345303 7.701512 8.242223 37 H 6.913879 9.108349 4.065492 5.629633 8.113025 38 H 8.084681 10.307647 5.830562 3.487448 9.120553 39 H 6.615193 8.680868 4.894463 3.488268 7.479117 40 H 5.133596 7.230890 2.532495 5.639868 6.228449 41 H 4.189752 4.565188 4.939099 10.715164 4.592499 42 H 7.109634 6.236675 8.277317 14.914507 7.118032 43 H 6.699419 6.080230 7.437636 14.682652 6.964949 44 H 3.266325 3.954843 4.073395 10.943983 4.121131 45 H 2.528040 4.182862 2.756416 9.188551 3.751832 46 H 5.641804 6.970869 3.005472 9.657306 6.672817 47 H 6.642235 7.926493 3.474432 10.554615 7.748804 48 H 6.090222 6.952534 4.187040 11.338830 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976888 2.526360 1.506948 2.481669 17 C 7.239454 4.809269 4.825164 3.916770 4.664939 18 C 6.687091 4.391050 4.274781 3.672810 4.350932 19 C 10.359583 8.947394 8.921857 8.919594 9.277984 20 C 7.392666 5.362213 5.284584 4.937096 5.489378 21 C 8.369185 6.395315 6.521583 6.142872 6.775346 22 C 9.241758 7.469142 7.585663 7.340090 7.892952 23 C 9.243479 7.657826 7.619682 7.538484 7.942969 24 C 8.369227 6.821646 6.595843 6.599880 6.886271 25 C 7.401488 5.630791 5.344822 5.240321 5.575382 26 C 3.313429 2.515640 1.525462 2.537343 2.997910 27 C 3.740124 3.584094 2.536407 3.621034 3.662580 28 C 4.397391 4.719193 3.806082 4.763614 4.651700 29 C 4.696388 5.076714 4.348454 5.118537 5.091575 30 C 4.358241 4.386371 3.844265 4.417068 4.633866 31 C 3.668094 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221892 6.638355 7.639455 33 H 1.080373 2.860420 3.598934 4.874859 5.922967 34 H 4.404466 2.664633 1.930538 2.481071 3.076174 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162270 5.770407 5.884703 4.952553 5.661448 37 H 8.609396 6.547534 6.810281 6.305177 7.047564 38 H 10.073389 8.327010 8.544619 8.268860 8.869992 39 H 8.619529 7.278220 6.937813 7.076264 7.229363 40 H 6.861727 5.149990 4.633856 4.619384 4.804961 41 H 4.036896 3.830739 2.733548 3.865125 3.816586 42 H 5.526400 6.123677 5.431264 6.168389 6.054339 43 H 4.998190 5.062708 4.689753 5.088635 5.344594 44 H 2.719631 1.089644 2.184942 2.812686 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183662 46 H 6.080925 4.222873 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792163 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761671 10.287692 6.766974 27 C 4.877200 7.243030 6.561264 10.529265 7.377177 28 C 6.126729 8.530425 7.909933 11.864805 8.754478 29 C 6.576019 8.989371 8.553694 12.909115 9.548789 30 C 5.870219 8.219303 7.962839 12.722176 9.092857 31 C 4.531561 6.861879 6.611887 11.478695 7.764398 32 H 6.787045 7.986835 7.085083 8.883278 7.166557 33 H 5.739705 7.646835 7.230623 11.274912 8.085945 34 H 2.439523 4.188739 3.174143 7.094006 3.779776 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489435 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742014 2.723896 4.581581 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899601 7.145153 6.289961 9.773813 6.919519 42 H 7.639158 10.054630 9.629205 13.927025 10.618565 43 H 6.511063 8.775821 8.659596 13.610905 9.864587 44 H 3.387161 5.160315 5.010085 9.858302 6.122578 45 H 2.569926 3.956477 3.547396 8.105411 4.479183 46 H 2.769311 4.791218 4.198034 8.597390 5.102091 47 H 2.685094 4.464693 4.392274 9.448333 5.588337 48 H 3.436944 5.698715 5.407160 10.257739 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031436 9.070342 9.025229 7.924662 6.718127 27 C 8.701710 9.608504 9.365062 8.151033 7.068831 28 C 10.081809 10.989891 10.723908 9.488904 8.429785 29 C 10.838654 11.845690 11.705924 10.526284 9.386630 30 C 10.316406 11.422369 11.444670 10.359974 9.132609 31 C 8.962945 10.091703 10.173524 9.140114 7.882085 32 H 7.934898 8.373558 8.096624 7.338583 6.842723 33 H 9.088280 10.046637 10.107738 9.217977 8.169384 34 H 5.104229 5.995058 5.838666 4.726287 3.538440 35 H 6.797005 8.065398 8.393764 7.543028 6.170858 36 H 2.929273 4.246330 5.260327 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262960 9.055507 8.680458 7.413517 6.432218 42 H 11.915352 12.911641 12.743476 11.543398 10.425207 43 H 11.040856 12.198900 12.304754 11.266716 10.006857 44 H 7.076345 8.228539 8.539531 7.771717 6.543286 45 H 5.409783 6.502845 6.797661 6.086112 4.904945 46 H 6.455212 7.444980 7.325335 6.172349 4.940642 47 H 6.782785 7.941762 8.097597 7.136065 5.821942 48 H 7.837320 8.942429 8.944939 7.838041 6.554885 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625061 5.611894 6.428144 7.187750 7.198982 33 H 3.166884 3.691588 4.096259 4.084705 3.606292 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762821 4.037546 4.989291 5.046449 4.094396 36 H 7.308988 8.318699 9.600877 10.029834 9.215960 37 H 8.331236 9.142009 10.507900 11.150845 10.504433 38 H 10.045606 10.629529 12.012674 12.838448 12.368642 39 H 8.148571 8.190963 9.476261 10.606191 10.581275 40 H 5.904624 6.138670 7.477541 8.484051 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921040 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319629 3.649013 4.727631 5.433287 5.217086 47 H 4.007774 4.724213 5.633694 5.956782 5.404701 48 H 2.671909 3.194785 3.927237 4.236248 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026284 4.983560 0.000000 35 H 2.828093 7.126639 4.779189 3.483163 0.000000 36 H 7.861192 8.797959 8.573806 5.229428 5.211595 37 H 9.129031 8.395957 9.261291 5.631970 6.806412 38 H 11.022536 9.126266 10.880899 7.017242 8.931433 39 H 9.437259 7.385068 9.495073 5.012516 8.081798 40 H 7.130541 6.482044 7.592294 2.756332 5.633061 41 H 3.363428 5.278308 4.255416 3.182953 4.521413 42 H 3.383810 7.965866 4.849043 6.933383 6.052599 43 H 2.132515 7.984657 4.102604 6.554029 4.562907 44 H 2.800509 5.158916 2.676937 3.644984 2.560712 45 H 4.099162 4.603026 3.783539 2.559564 3.028960 46 H 4.242057 7.415980 6.260362 2.653071 3.060131 47 H 4.428568 8.596705 6.840279 3.880963 2.513987 48 H 3.069160 7.887766 5.750830 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814527 10.098897 7.350827 5.456098 42 H 11.091096 12.233095 13.909593 11.582281 9.502363 43 H 9.723640 11.145084 13.113310 11.540832 9.239072 44 H 6.055961 7.086872 9.032281 8.286669 6.107852 45 H 4.864931 5.513058 7.318596 6.655992 4.598984 46 H 5.798750 6.885349 8.468916 6.399641 4.061918 47 H 5.351641 6.963117 8.869834 7.555767 5.164712 48 H 6.691874 8.110827 9.929620 8.105680 5.719922 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490864 6.386955 6.050413 4.763258 4.411891 47 H 4.893542 6.869836 5.982839 4.908568 4.829299 48 H 3.558073 5.131264 4.544442 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449509886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000007 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000026 0.000000712 0.000000293 2 9 0.000000393 0.000001149 0.000000653 3 9 -0.000000333 0.000000360 -0.000000143 4 8 -0.000000120 -0.000000020 -0.000000118 5 7 0.000000694 -0.000000094 0.000000517 6 7 0.000000732 -0.000000612 0.000000110 7 7 0.000001130 -0.000000426 0.000000600 8 7 -0.000000333 0.000000250 -0.000000413 9 7 -0.000000503 -0.000002120 -0.000001185 10 6 0.000001011 -0.000000833 0.000000158 11 6 0.000000907 -0.000000346 0.000000434 12 6 0.000000601 0.000000247 0.000000377 13 6 -0.000000123 0.000000264 0.000000056 14 6 -0.000000214 0.000000715 0.000000208 15 6 -0.000000661 0.000000873 -0.000000020 16 6 0.000000083 0.000000432 0.000000097 17 6 -0.000000212 0.000000249 0.000000104 18 6 -0.000000160 -0.000000057 0.000000004 19 6 -0.000000373 -0.000001835 -0.000000967 20 6 -0.000000213 -0.000000542 -0.000000298 21 6 -0.000000084 -0.000000683 -0.000000277 22 6 -0.000000195 -0.000001108 -0.000000551 23 6 -0.000000340 -0.000001356 -0.000000804 24 6 -0.000000456 -0.000001177 -0.000000769 25 6 -0.000000421 -0.000000774 -0.000000575 26 6 0.000000046 0.000000628 0.000000178 27 6 -0.000000271 0.000000385 0.000000116 28 6 -0.000000272 0.000000553 0.000000173 29 6 -0.000000048 0.000000984 0.000000326 30 6 0.000000078 0.000001152 0.000000610 31 6 0.000000230 0.000000887 0.000000521 32 1 0.000001044 -0.000001189 0.000000157 33 1 0.000000942 0.000000230 0.000000666 34 1 -0.000000150 -0.000000197 -0.000000102 35 1 0.000000017 0.000000930 0.000000410 36 1 -0.000000053 0.000000258 0.000000130 37 1 0.000000072 -0.000000518 -0.000000145 38 1 -0.000000047 -0.000001260 -0.000000520 39 1 -0.000000658 -0.000001355 -0.000000966 40 1 -0.000000522 -0.000000606 -0.000000625 41 1 -0.000000326 0.000000064 -0.000000183 42 1 -0.000000085 0.000001112 0.000000371 43 1 0.000000268 0.000001464 0.000000742 44 1 0.000000663 0.000000472 0.000000595 45 1 0.000000525 0.000000051 0.000000350 46 1 -0.000000813 0.000000568 -0.000000261 47 1 -0.000000792 0.000001085 -0.000000048 48 1 -0.000000684 0.000001033 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000253 RMS 0.000000054 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= -2.27D-12 DEPred=-2.42D-11 R= 9.38D-02 Trust test= 9.38D-02 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.82693557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89315506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.332227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926444 6.673983 2 9 0 -1.988318 10.819621 2.821636 3 9 0 2.368688 9.374718 -0.053926 4 8 0 1.084359 8.418109 4.470994 5 7 0 1.125701 11.198085 5.088914 6 7 0 2.144364 10.918938 5.933723 7 7 0 2.700497 12.625124 4.565929 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769644 4.254597 11.989595 10 6 0 3.060444 11.797952 5.581513 11 6 0 1.478407 12.214609 4.284378 12 6 0 -0.101717 10.427981 5.116298 13 6 0 -0.055005 9.191333 4.180186 14 6 0 -1.351360 8.339597 4.374188 15 6 0 -1.369571 7.118396 3.444117 16 6 0 -1.478637 7.879728 5.803598 17 6 0 -2.193961 7.228445 8.034304 18 6 0 -0.874668 7.012500 7.765518 19 6 0 2.985515 4.722286 11.278230 20 6 0 0.120904 6.429460 8.682176 21 6 0 -0.114480 6.371063 10.060130 22 6 0 0.818268 5.809758 10.914036 23 6 0 2.013885 5.301524 10.396981 24 6 0 2.264313 5.361401 9.023455 25 6 0 1.322295 5.921885 8.177766 26 6 0 0.070372 9.649148 2.730455 27 6 0 1.179536 9.294246 1.966890 28 6 0 1.284294 9.733445 0.659014 29 6 0 0.321848 10.524091 0.058197 30 6 0 -0.789949 10.885371 0.808470 31 6 0 -0.892048 10.445700 2.114863 32 1 0 4.019564 11.849457 6.077652 33 1 0 0.822112 12.620310 3.528145 34 1 0 0.911357 7.972159 5.323311 35 1 0 -2.207659 8.975389 4.141061 36 1 0 -2.744238 7.002594 8.934900 37 1 0 -1.027527 6.781827 10.475322 38 1 0 0.628958 5.770611 11.980290 39 1 0 3.191487 4.967106 8.624171 40 1 0 1.510940 5.962890 7.112290 41 1 0 1.954255 8.676501 2.399707 42 1 0 0.442373 10.846410 -0.968791 43 1 0 -1.578159 11.502483 0.394374 44 1 0 -0.929899 11.080875 4.842128 45 1 0 -0.239432 10.104755 6.147353 46 1 0 -0.487773 6.499155 3.616983 47 1 0 -2.260847 6.514989 3.627512 48 1 0 -1.377754 7.428465 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482526 3.870517 5.596293 2.848123 0.000000 6 N 5.978601 5.174361 6.187640 3.085018 1.352516 7 N 7.666100 5.318588 5.658471 4.507759 2.188592 8 N 2.551342 5.245510 7.415059 2.763648 4.375880 9 N 9.341927 12.661167 13.161486 9.004163 10.140111 10 C 7.255845 5.836442 6.173230 4.069583 2.084640 11 C 6.630228 4.012952 5.261033 3.821454 1.343503 12 C 4.118037 2.996351 5.826103 2.421318 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697657 3.803866 5.594807 2.960659 5.057233 16 C 1.734487 4.218394 7.165717 2.938475 4.278416 17 C 1.718345 6.333305 9.531197 4.985967 5.954286 18 C 2.539999 6.338483 8.788808 4.082574 5.355820 19 C 8.187285 11.551212 12.265535 7.975711 9.148907 20 C 3.984752 7.620253 9.489286 4.755736 6.054827 21 C 4.699585 8.700387 10.838920 6.071742 7.039259 22 C 6.072198 9.922832 11.636535 6.956083 7.941072 23 C 6.758094 10.190823 11.222221 6.759766 7.983349 24 C 6.291535 9.291911 9.925546 5.608980 7.130493 25 C 4.977337 7.977224 8.987644 4.475255 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012516 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613972 2.350146 4.948672 5.138926 30 C 6.924445 2.343768 3.605938 4.797342 4.699969 31 C 5.611084 1.356890 4.059933 3.683567 3.671836 32 H 8.044523 6.910633 6.815129 4.792800 3.126712 33 H 6.809630 3.411767 5.075136 4.314654 2.133282 34 H 4.117653 4.772267 5.745055 0.977366 3.241524 35 H 2.847756 2.278198 6.220959 3.355115 4.117049 36 H 2.453565 7.246593 10.609806 6.048826 6.882600 37 H 4.423285 8.706653 11.363204 6.571867 7.290618 38 H 6.768759 10.780704 12.682216 7.975347 8.786085 39 H 7.115192 9.734050 9.767978 5.796403 7.455911 40 H 4.919354 7.364941 7.983166 3.631324 5.625808 41 H 6.569714 4.507202 2.584488 2.261353 3.778455 42 H 8.867837 4.502923 2.591051 5.991665 6.106260 43 H 7.360820 2.554630 4.506214 5.763783 5.426070 44 H 4.183499 2.295842 6.145160 3.359359 2.073676 45 H 3.538818 3.824922 6.766913 2.721650 2.044321 46 H 4.193404 4.642267 5.468437 2.623608 5.181682 47 H 3.433335 4.387888 6.569903 3.940016 5.961190 48 H 4.592852 3.471640 4.882129 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433777 0.000000 9 N 9.150331 11.239200 7.628151 0.000000 10 C 1.317543 1.358377 5.740586 9.923138 0.000000 11 C 2.200591 1.319582 5.666455 11.312910 2.087823 12 C 2.440103 3.603158 3.364681 10.017001 3.477429 13 C 3.301020 4.419560 2.966890 9.999309 4.296999 14 C 4.615759 5.900852 2.476368 10.045214 5.734271 15 C 5.743692 6.938874 3.180574 10.374877 6.789090 16 C 4.730736 6.443273 1.300710 8.885527 6.000421 17 C 6.070687 8.069046 2.302828 7.749366 7.382774 18 C 5.265955 7.383815 1.381671 6.857002 6.569287 19 C 8.226164 10.372611 6.488060 1.157424 9.084230 20 C 5.639485 7.872994 2.467410 5.383526 6.861174 21 C 6.543147 8.787697 3.729532 4.825835 7.719408 22 C 7.257118 9.502130 4.874450 3.505135 8.325961 23 C 7.175864 9.386571 5.086507 2.591364 8.153992 24 C 6.359799 8.533549 4.254307 3.505570 7.342341 25 C 5.539139 7.738102 2.876187 4.826946 6.655062 26 C 4.021783 4.375266 4.426474 11.336554 4.656868 27 C 4.393891 4.490331 5.187811 11.513528 4.782453 28 C 5.474274 5.062748 6.533738 12.828749 5.625646 29 C 6.164355 5.512890 7.204709 13.912300 6.295209 30 C 5.905890 5.415575 6.681762 13.775870 6.200022 31 C 4.901780 4.864565 5.356420 12.552747 5.428485 32 H 2.098323 2.151024 6.363328 9.627846 1.081073 33 H 3.229524 2.146008 6.160071 12.258435 3.146860 34 H 3.252140 5.042294 1.918613 8.150424 4.395672 35 H 5.092261 6.131156 3.316608 10.936796 6.147737 36 H 6.945735 8.963587 3.345303 7.701513 8.242269 37 H 6.913949 9.108414 4.065497 5.629632 8.113099 38 H 8.084720 10.307685 5.830565 3.487448 9.120598 39 H 6.615079 8.680762 4.894461 3.488268 7.478996 40 H 5.133483 7.230792 2.532491 5.639868 6.228337 41 H 4.189742 4.565196 4.939099 10.715168 4.592494 42 H 7.109623 6.236672 8.277316 14.914506 7.118021 43 H 6.699410 6.080221 7.437634 14.682643 6.964938 44 H 3.266327 3.954841 4.073380 10.943951 4.121132 45 H 2.528045 4.182863 2.756398 9.188516 3.751835 46 H 5.641800 6.970872 3.005491 9.657343 6.672816 47 H 6.642233 7.926494 3.474448 10.554650 7.748803 48 H 6.090217 6.952534 4.187053 11.338858 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976891 2.526362 1.506948 2.481668 17 C 7.239480 4.809291 4.825173 3.916770 4.664928 18 C 6.687095 4.391052 4.274783 3.672811 4.350937 19 C 10.359548 8.947366 8.921849 8.919598 9.278009 20 C 7.392657 5.362202 5.284582 4.937099 5.489391 21 C 8.369207 6.395328 6.521595 6.142877 6.775352 22 C 9.241768 7.469145 7.585671 7.340094 7.892963 23 C 9.243451 7.657803 7.619676 7.538487 7.942992 24 C 8.369167 6.821599 6.595823 6.599881 6.886303 25 C 7.401433 5.630746 5.344801 5.240321 5.575412 26 C 3.313432 2.515640 1.525462 2.537343 2.997909 27 C 3.740133 3.584094 2.536407 3.621032 3.662577 28 C 4.397399 4.719193 3.806082 4.763613 4.651696 29 C 4.696391 5.076714 4.348454 5.118537 5.091572 30 C 4.358239 4.386371 3.844265 4.417068 4.633864 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221888 6.638353 7.639452 33 H 1.080373 2.860419 3.598941 4.874862 5.922972 34 H 4.404464 2.664626 1.930538 2.481075 3.076185 35 H 4.909192 2.737900 2.163812 1.091708 2.153264 36 H 8.162303 5.770435 5.884714 4.952553 5.661433 37 H 8.609449 6.547572 6.810305 6.305184 7.047561 38 H 10.073417 8.327026 8.544634 8.268865 8.870000 39 H 8.619440 7.278153 6.937781 7.076264 7.229403 40 H 6.861642 5.149920 4.633817 4.619383 4.805001 41 H 4.036908 3.830740 2.733548 3.865123 3.816583 42 H 5.526403 6.123678 5.431264 6.168389 6.054336 43 H 4.998185 5.062707 4.689753 5.088636 5.344592 44 H 2.719628 1.089644 2.184942 2.812685 4.224805 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080929 4.222873 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254425 5.761673 10.287686 6.766973 27 C 4.877199 7.243033 6.561266 10.529265 7.377178 28 C 6.126729 8.530428 7.909935 11.864806 8.754480 29 C 6.576019 8.989375 8.553696 12.909113 9.548790 30 C 5.870220 8.219309 7.962841 12.722170 9.092856 31 C 4.531563 6.861887 6.611889 11.478687 7.764397 32 H 6.787052 7.986873 7.085094 8.883233 7.166552 33 H 5.739709 7.646855 7.230625 11.274880 8.085935 34 H 2.439526 4.188746 3.174147 7.094003 3.779777 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289963 9.773816 6.919522 42 H 7.639158 10.054634 9.629207 13.927024 10.618566 43 H 6.511065 8.775828 8.659598 13.610898 9.864585 44 H 3.387164 5.160335 5.010084 9.858272 6.122566 45 H 2.569930 3.956505 3.547397 8.105378 4.479169 46 H 2.769311 4.791208 4.198042 8.597424 5.102110 47 H 2.685091 4.464674 4.392278 9.448365 5.588352 48 H 3.436944 5.698705 5.407164 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070351 9.025225 7.924645 6.718110 27 C 8.701724 9.608517 9.365062 8.151019 7.068817 28 C 10.081823 10.989904 10.723909 9.488893 8.429773 29 C 10.838666 11.845700 11.705923 10.526271 9.386617 30 C 10.316416 11.422376 11.444665 10.359958 9.132595 31 C 8.962954 10.091709 10.173518 9.140096 7.882069 32 H 7.934938 8.373582 8.096590 7.338497 6.842649 33 H 9.088296 10.046643 10.107713 9.217925 8.169337 34 H 5.104244 5.995069 5.838663 4.726269 3.538419 35 H 6.797005 8.065398 8.393762 7.543024 6.170854 36 H 2.929267 4.246326 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262977 9.055522 8.680461 7.413505 6.432204 42 H 11.915365 12.911652 12.743476 11.543387 10.425196 43 H 11.040864 12.198905 12.304748 11.266700 10.006843 44 H 7.076353 8.228538 8.539505 7.771671 6.543243 45 H 5.409796 6.502845 6.797632 6.086059 4.904892 46 H 6.455223 7.444998 7.325366 6.172391 4.940681 47 H 6.782786 7.941771 8.097625 7.136108 5.821983 48 H 7.837327 8.942442 8.944962 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611882 6.428130 7.187735 7.198969 33 H 3.166896 3.691608 4.096281 4.084720 3.606298 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094398 36 H 7.308996 8.318704 9.600881 10.029839 9.215968 37 H 8.331259 9.142034 10.507924 11.150867 10.504453 38 H 10.045622 10.629549 12.012694 12.838465 12.368655 39 H 8.148543 8.190938 9.476239 10.606168 10.581250 40 H 5.904592 6.138639 7.477515 8.484027 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423661 46 H 3.319626 3.649008 4.727625 5.433282 5.217082 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194783 3.927234 4.236244 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026273 4.983562 0.000000 35 H 2.828096 7.126637 4.779187 3.483165 0.000000 36 H 7.861202 8.798009 8.573832 5.229437 5.211595 37 H 9.129052 8.396041 9.261335 5.631996 6.806415 38 H 11.022548 9.126320 10.880921 7.017260 8.931433 39 H 9.437232 7.384932 9.494996 5.012486 8.081793 40 H 7.130513 6.481924 7.592221 2.756285 5.633056 41 H 3.363428 5.278298 4.255438 3.182954 4.521413 42 H 3.383810 7.965850 4.849058 6.933384 6.052601 43 H 2.132516 7.984645 4.102604 6.554029 4.562910 44 H 2.800509 5.158917 2.676930 3.644979 2.560710 45 H 4.099162 4.603030 3.783536 2.559555 3.028959 46 H 4.242054 7.415977 6.260370 2.653085 3.060131 47 H 4.428567 8.596703 6.840282 3.880973 2.513987 48 H 3.069158 7.887761 5.750836 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814554 10.098919 7.350803 5.456065 42 H 11.091101 12.233117 13.909610 11.582260 9.502340 43 H 9.723649 11.145102 13.113321 11.540808 9.239049 44 H 6.055988 7.086905 9.032292 8.286606 6.107789 45 H 4.864964 5.513099 7.318610 6.655919 4.598907 46 H 5.798735 6.885350 8.468929 6.399692 4.061970 47 H 5.351616 6.963101 8.869835 7.555825 5.164772 48 H 6.691860 8.110827 9.929629 8.105718 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490859 6.386949 6.050409 4.763256 4.411893 47 H 4.893539 6.869833 5.982838 4.908566 4.829300 48 H 3.558073 5.131260 4.544438 4.417568 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450826122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2850 2397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2039 59. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 0.000000769 0.000000258 2 9 0.000000331 0.000001140 0.000000703 3 9 -0.000000443 0.000000392 -0.000000068 4 8 -0.000000195 -0.000000065 -0.000000092 5 7 0.000000819 -0.000000240 0.000000275 6 7 0.000000712 -0.000000595 0.000000284 7 7 0.000001097 -0.000000624 0.000000283 8 7 -0.000000155 -0.000000042 0.000000036 9 7 -0.000000433 -0.000002182 -0.000001139 10 6 0.000000951 -0.000000793 0.000000346 11 6 0.000000865 0.000000055 0.000000611 12 6 0.000000445 0.000000160 0.000000396 13 6 0.000000153 0.000000383 0.000000231 14 6 -0.000000155 0.000000661 0.000000184 15 6 -0.000000636 0.000000837 -0.000000066 16 6 -0.000000316 0.000000505 0.000000075 17 6 0.000000012 0.000000309 0.000000042 18 6 -0.000000185 -0.000000079 -0.000000128 19 6 -0.000000465 -0.000001764 -0.000001014 20 6 -0.000000217 -0.000000485 -0.000000394 21 6 -0.000000077 -0.000000708 -0.000000329 22 6 -0.000000095 -0.000001114 -0.000000528 23 6 -0.000000376 -0.000001354 -0.000000754 24 6 -0.000000521 -0.000001197 -0.000000782 25 6 -0.000000417 -0.000000758 -0.000000573 26 6 -0.000000028 0.000000522 0.000000251 27 6 -0.000000169 0.000000373 0.000000011 28 6 -0.000000176 0.000000588 0.000000054 29 6 -0.000000068 0.000000943 0.000000362 30 6 0.000000152 0.000001155 0.000000540 31 6 0.000000161 0.000000964 0.000000461 32 1 0.000001047 -0.000001177 0.000000152 33 1 0.000000989 0.000000170 0.000000670 34 1 -0.000000186 -0.000000095 -0.000000226 35 1 -0.000000038 0.000000992 0.000000369 36 1 -0.000000017 0.000000296 0.000000077 37 1 0.000000095 -0.000000472 -0.000000149 38 1 -0.000000013 -0.000001223 -0.000000536 39 1 -0.000000665 -0.000001412 -0.000000968 40 1 -0.000000568 -0.000000656 -0.000000574 41 1 -0.000000311 0.000000075 -0.000000158 42 1 -0.000000087 0.000001102 0.000000411 43 1 0.000000264 0.000001444 0.000000757 44 1 0.000000699 0.000000467 0.000000617 45 1 0.000000550 0.000000056 0.000000331 46 1 -0.000000812 0.000000565 -0.000000266 47 1 -0.000000807 0.000001073 -0.000000051 48 1 -0.000000682 0.000001040 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002182 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 0.000000139 RMS 0.000000032 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= -2.46D-11 DEPred=-2.33D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.32922347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89315502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.505992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926466 6.673991 2 9 0 -1.988324 10.819610 2.821628 3 9 0 2.368698 9.374726 -0.053919 4 8 0 1.084362 8.418119 4.470999 5 7 0 1.125690 11.198094 5.088915 6 7 0 2.144346 10.918958 5.933736 7 7 0 2.700486 12.625132 4.565930 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769638 4.254568 11.989584 10 6 0 3.060426 11.797971 5.581526 11 6 0 1.478399 12.214613 4.284374 12 6 0 -0.101726 10.427986 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374188 15 6 0 -1.369558 7.118390 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193954 7.228466 8.034312 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985511 4.722263 11.278222 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114464 6.371085 10.060133 22 6 0 0.818281 5.809772 10.914036 23 6 0 2.013883 5.301509 10.396975 24 6 0 2.264298 5.361363 9.023446 25 6 0 1.322282 5.921855 8.177759 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179541 9.294252 1.966894 28 6 0 1.284300 9.733449 0.659017 29 6 0 0.321851 10.524087 0.058196 30 6 0 -0.789950 10.885362 0.808465 31 6 0 -0.892051 10.445694 2.114858 32 1 0 4.019542 11.849483 6.077672 33 1 0 0.822110 12.620305 3.528131 34 1 0 0.911358 7.972165 5.323314 35 1 0 -2.207658 8.975380 4.141056 36 1 0 -2.744228 7.002625 8.934912 37 1 0 -1.027499 6.781872 10.475328 38 1 0 0.628982 5.770643 11.980292 39 1 0 3.191460 4.967045 8.624157 40 1 0 1.510917 5.962843 7.112281 41 1 0 1.954263 8.676512 2.399714 42 1 0 0.442377 10.846405 -0.968793 43 1 0 -1.578163 11.502469 0.394365 44 1 0 -0.929909 11.080876 4.842121 45 1 0 -0.239443 10.104762 6.147351 46 1 0 -0.487757 6.499153 3.616991 47 1 0 -2.260831 6.514978 3.627514 48 1 0 -1.377738 7.428455 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482505 3.870520 5.596292 2.848120 0.000000 6 N 5.978577 5.174364 6.187649 3.085022 1.352516 7 N 7.666080 5.318594 5.658466 4.507753 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375887 9 N 9.341927 12.661174 13.161483 9.004165 10.140130 10 C 7.255822 5.836447 6.173236 4.069582 2.084640 11 C 6.630210 4.012958 5.261024 3.821447 1.343503 12 C 4.118019 2.996351 5.826103 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697670 3.803866 5.594810 2.960658 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278413 17 C 1.718345 6.333299 9.531197 4.985963 5.954270 18 C 2.539999 6.338482 8.788807 4.082573 5.355817 19 C 8.187284 11.551219 12.265533 7.975713 9.148925 20 C 3.984752 7.620255 9.489285 4.755735 6.054831 21 C 4.699586 8.700384 10.838912 6.071733 7.039247 22 C 6.072198 9.922831 11.636526 6.956076 7.941067 23 C 6.758094 10.190828 11.222218 6.759767 7.983364 24 C 6.291534 9.291921 9.925550 5.608991 7.130525 25 C 4.977336 7.977234 8.987649 4.475266 6.117050 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948672 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671838 32 H 8.044499 6.910639 6.815139 4.792802 3.126712 33 H 6.809615 3.411772 5.075116 4.314643 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241527 35 H 2.847755 2.278197 6.220959 3.355115 4.117050 36 H 2.453566 7.246586 10.609805 6.048821 6.882580 37 H 4.423287 8.706644 11.363191 6.571851 7.290589 38 H 6.768761 10.780700 12.682203 7.975336 8.786069 39 H 7.115191 9.734065 9.767989 5.796421 7.455958 40 H 4.919352 7.364955 7.983180 3.631349 5.625856 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506213 5.763784 5.426073 44 H 4.183481 2.295843 6.145158 3.359359 2.073677 45 H 3.538796 3.824922 6.766913 2.721650 2.044321 46 H 4.193417 4.642268 5.468440 2.623607 5.181681 47 H 3.433355 4.387888 6.569905 3.940016 5.961190 48 H 4.592863 3.471641 4.882131 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447067 6.433781 0.000000 9 N 9.150353 11.239220 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923161 0.000000 11 C 2.200591 1.319582 5.666460 11.312929 2.087823 12 C 2.440103 3.603158 3.364689 10.017018 3.477428 13 C 3.301023 4.419557 2.966892 9.999314 4.297000 14 C 4.615760 5.900851 2.476367 10.045212 5.734271 15 C 5.743694 6.938871 3.180566 10.374862 6.789090 16 C 4.730732 6.443269 1.300711 8.885526 6.000417 17 C 6.070666 8.069028 2.302828 7.749366 7.382753 18 C 5.265949 7.383810 1.381671 6.857002 6.569280 19 C 8.226184 10.372629 6.488059 1.157424 9.084250 20 C 5.639487 7.872996 2.467409 5.383526 6.861175 21 C 6.543127 8.787680 3.729531 4.825835 7.719387 22 C 7.257108 9.502120 4.874448 3.505135 8.325948 23 C 7.175880 9.386584 5.086506 2.591364 8.154006 24 C 6.359839 8.533584 4.254308 3.505570 7.342381 25 C 5.539175 7.738132 2.876188 4.826946 6.655097 26 C 4.021789 4.375265 4.426475 11.336558 4.656873 27 C 4.393900 4.490326 5.187812 11.513528 4.782458 28 C 5.474283 5.062745 6.533739 12.828749 5.625653 29 C 6.164364 5.512891 7.204710 13.912302 6.295216 30 C 5.905897 5.415578 6.681763 13.775874 6.200029 31 C 4.901786 4.864569 5.356422 12.552752 5.428491 32 H 2.098323 2.151024 6.363333 9.627871 1.081073 33 H 3.229524 2.146008 6.160076 12.258453 3.146860 34 H 3.252147 5.042293 1.918614 8.150427 4.395675 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945709 8.963565 3.345303 7.701513 8.242242 37 H 6.913909 9.108378 4.065494 5.629633 8.113056 38 H 8.084696 10.307663 5.830563 3.487448 9.120571 39 H 6.615140 8.680816 4.894462 3.488268 7.479059 40 H 5.133543 7.230842 2.532493 5.639868 6.228395 41 H 4.189750 4.565188 4.939099 10.715166 4.592497 42 H 7.109632 6.236673 8.277317 14.914507 7.118029 43 H 6.699417 6.080228 7.437635 14.682648 6.964946 44 H 3.266326 3.954843 4.073389 10.943969 4.121131 45 H 2.528041 4.182863 2.756408 9.188536 3.751833 46 H 5.641803 6.970868 3.005481 9.657323 6.672816 47 H 6.642234 7.926492 3.474439 10.554631 7.748803 48 H 6.090221 6.952533 4.187046 11.338843 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239466 4.809279 4.825168 3.916770 4.664934 18 C 6.687092 4.391051 4.274782 3.672811 4.350935 19 C 10.359565 8.947382 8.921853 8.919596 9.277995 20 C 7.392661 5.362208 5.284583 4.937097 5.489384 21 C 8.369195 6.395321 6.521589 6.142874 6.775349 22 C 9.241762 7.469144 7.585667 7.340092 7.892957 23 C 9.243464 7.657816 7.619680 7.538486 7.942979 24 C 8.369198 6.821624 6.595834 6.599880 6.886286 25 C 7.401461 5.630770 5.344812 5.240321 5.575396 26 C 3.313429 2.515640 1.525462 2.537343 2.997909 27 C 3.740125 3.584094 2.536407 3.621033 3.662578 28 C 4.397393 4.719193 3.806082 4.763614 4.651698 29 C 4.696388 5.076714 4.348454 5.118537 5.091574 30 C 4.358240 4.386371 3.844265 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221890 6.638354 7.639453 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404463 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162285 5.770419 5.884708 4.952553 5.661441 37 H 8.609420 6.547552 6.810292 6.305180 7.047563 38 H 10.073401 8.327018 8.544626 8.268862 8.869996 39 H 8.619486 7.278190 6.937799 7.076264 7.229381 40 H 6.861686 5.149958 4.633838 4.619384 4.804979 41 H 4.036898 3.830740 2.733548 3.865124 3.816584 42 H 5.526400 6.123677 5.431264 6.168389 6.054338 43 H 4.998188 5.062707 4.689753 5.088635 5.344593 44 H 2.719630 1.089644 2.184942 2.812686 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766974 27 C 4.877200 7.243031 6.561265 10.529266 7.377178 28 C 6.126729 8.530426 7.909934 11.864806 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219305 7.962840 12.722174 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764398 32 H 6.787047 7.986850 7.085086 8.883254 7.166551 33 H 5.739706 7.646844 7.230624 11.274896 8.085940 34 H 2.439525 4.188742 3.174145 7.094005 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659597 13.610902 9.864586 44 H 3.387163 5.160325 5.010085 9.858289 6.122573 45 H 2.569928 3.956490 3.547397 8.105396 4.479178 46 H 2.769311 4.791214 4.198038 8.597406 5.102100 47 H 2.685093 4.464684 4.392276 9.448347 5.588344 48 H 3.436944 5.698710 5.407162 10.257751 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070347 9.025228 7.924655 6.718119 27 C 8.701716 9.608510 9.365062 8.151027 7.068825 28 C 10.081816 10.989897 10.723908 9.488899 8.429779 29 C 10.838659 11.845695 11.705924 10.526278 9.386624 30 C 10.316411 11.422372 11.444668 10.359967 9.132602 31 C 8.962949 10.091706 10.173521 9.140106 7.882078 32 H 7.934913 8.373566 8.096605 7.338540 6.842686 33 H 9.088287 10.046639 10.107725 9.217952 8.169360 34 H 5.104236 5.995063 5.838665 4.726279 3.538430 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680460 7.413512 6.432211 42 H 11.915358 12.911646 12.743476 11.543393 10.425202 43 H 11.040860 12.198903 12.304751 11.266709 10.006851 44 H 7.076350 8.228539 8.539519 7.771696 6.543267 45 H 5.409789 6.502846 6.797648 6.086088 4.904921 46 H 6.455217 7.444988 7.325349 6.172368 4.940660 47 H 6.782785 7.941766 8.097610 7.136085 5.821961 48 H 7.837323 8.942435 8.944950 7.838055 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428140 7.187746 7.198978 33 H 3.166886 3.691592 4.096264 4.084708 3.606293 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215964 37 H 8.331246 9.142020 10.507911 11.150855 10.504442 38 H 10.045613 10.629538 12.012683 12.838456 12.368648 39 H 8.148558 8.190952 9.476251 10.606181 10.581264 40 H 5.904609 6.138656 7.477529 8.484040 8.322456 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194784 3.927235 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026278 4.983558 0.000000 35 H 2.828095 7.126638 4.779188 3.483164 0.000000 36 H 7.861196 8.797979 8.573819 5.229432 5.211595 37 H 9.129041 8.395993 9.261312 5.631982 6.806413 38 H 11.022542 9.126287 10.880910 7.017250 8.931433 39 H 9.437246 7.385003 9.495035 5.012502 8.081796 40 H 7.130528 6.481986 7.592258 2.756311 5.633059 41 H 3.363428 5.278305 4.255420 3.182953 4.521413 42 H 3.383810 7.965862 4.849046 6.933383 6.052600 43 H 2.132515 7.984654 4.102603 6.554029 4.562908 44 H 2.800509 5.158916 2.676935 3.644982 2.560712 45 H 4.099162 4.603027 3.783539 2.559560 3.028959 46 H 4.242056 7.415978 6.260363 2.653078 3.060131 47 H 4.428567 8.596703 6.840279 3.880968 2.513987 48 H 3.069159 7.887764 5.750831 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098907 7.350816 5.456083 42 H 11.091098 12.233106 13.909601 11.582272 9.502353 43 H 9.723643 11.145093 13.113315 11.540821 9.239062 44 H 6.055973 7.086888 9.032287 8.286640 6.107824 45 H 4.864946 5.513077 7.318603 6.655959 4.598949 46 H 5.798744 6.885350 8.468922 6.399664 4.061942 47 H 5.351630 6.963110 8.869834 7.555794 5.164739 48 H 6.691868 8.110827 9.929624 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490862 6.386952 6.050411 4.763258 4.411892 47 H 4.893541 6.869834 5.982838 4.908568 4.829299 48 H 3.558073 5.131262 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450678051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2452 1408. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000073 0.000000702 0.000000300 2 9 0.000000390 0.000001145 0.000000679 3 9 -0.000000387 0.000000367 -0.000000109 4 8 -0.000000101 -0.000000043 -0.000000120 5 7 0.000000705 -0.000000074 0.000000517 6 7 0.000000749 -0.000000682 0.000000026 7 7 0.000001084 -0.000000416 0.000000607 8 7 -0.000000261 0.000000214 -0.000000208 9 7 -0.000000383 -0.000002179 -0.000001078 10 6 0.000001009 -0.000000822 0.000000185 11 6 0.000000960 -0.000000318 0.000000460 12 6 0.000000567 0.000000253 0.000000412 13 6 -0.000000051 0.000000298 0.000000131 14 6 -0.000000208 0.000000716 0.000000162 15 6 -0.000000649 0.000000876 -0.000000024 16 6 0.000000060 0.000000395 0.000000192 17 6 -0.000000193 0.000000242 0.000000097 18 6 -0.000000132 -0.000000019 -0.000000235 19 6 -0.000000722 -0.000001633 -0.000001275 20 6 -0.000000236 -0.000000529 -0.000000301 21 6 -0.000000107 -0.000000716 -0.000000243 22 6 -0.000000022 -0.000001206 -0.000000607 23 6 -0.000000204 -0.000001431 -0.000000700 24 6 -0.000000477 -0.000001164 -0.000000567 25 6 -0.000000359 -0.000000773 -0.000000597 26 6 0.000000020 0.000000592 0.000000208 27 6 -0.000000197 0.000000358 0.000000034 28 6 -0.000000248 0.000000562 0.000000132 29 6 -0.000000053 0.000000965 0.000000352 30 6 0.000000134 0.000001155 0.000000569 31 6 0.000000137 0.000000956 0.000000496 32 1 0.000001046 -0.000001191 0.000000143 33 1 0.000000934 0.000000235 0.000000664 34 1 -0.000000181 -0.000000179 -0.000000120 35 1 -0.000000019 0.000000969 0.000000378 36 1 -0.000000049 0.000000256 0.000000110 37 1 0.000000055 -0.000000541 -0.000000158 38 1 -0.000000073 -0.000001273 -0.000000539 39 1 -0.000000668 -0.000001314 -0.000000975 40 1 -0.000000534 -0.000000581 -0.000000610 41 1 -0.000000327 0.000000055 -0.000000176 42 1 -0.000000086 0.000001109 0.000000390 43 1 0.000000276 0.000001465 0.000000757 44 1 0.000000646 0.000000480 0.000000584 45 1 0.000000520 0.000000032 0.000000357 46 1 -0.000000806 0.000000561 -0.000000258 47 1 -0.000000801 0.000001083 -0.000000045 48 1 -0.000000684 0.000001043 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002179 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 0.000000490 RMS 0.000000095 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= -7.73D-12 DEPred=-7.51D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00289 0.00335 0.00392 0.00457 0.00617 Eigenvalues --- 0.00879 0.01023 0.01291 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02324 0.02350 0.02484 Eigenvalues --- 0.02522 0.02900 0.03191 0.03370 0.04403 Eigenvalues --- 0.04769 0.04848 0.05227 0.05437 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07106 0.07319 Eigenvalues --- 0.07733 0.08408 0.08552 0.09595 0.12715 Eigenvalues --- 0.15357 0.15532 0.15861 0.15967 0.15982 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16119 0.16245 0.17308 0.17924 Eigenvalues --- 0.18883 0.19402 0.21470 0.22024 0.22092 Eigenvalues --- 0.22720 0.23038 0.23217 0.23409 0.23738 Eigenvalues --- 0.24118 0.24505 0.24774 0.24996 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26701 0.26982 Eigenvalues --- 0.28304 0.29348 0.29486 0.30390 0.31132 Eigenvalues --- 0.33036 0.33378 0.33685 0.34532 0.34659 Eigenvalues --- 0.34699 0.34920 0.34985 0.35174 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35625 0.35718 Eigenvalues --- 0.35927 0.36008 0.36119 0.36224 0.37404 Eigenvalues --- 0.39058 0.40570 0.41143 0.42769 0.42976 Eigenvalues --- 0.43416 0.45239 0.45957 0.46114 0.46696 Eigenvalues --- 0.47193 0.47367 0.47459 0.47888 0.48104 Eigenvalues --- 0.48614 0.48763 0.50067 0.51438 0.52593 Eigenvalues --- 0.52962 0.53413 0.54385 0.55908 0.59963 Eigenvalues --- 0.65012 0.66710 1.31064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.49805041D-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= 2.89315504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00001 -0.00001 2.14217 A41 2.15730 0.00000 0.00000 0.00001 0.00001 2.15731 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11239 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10756 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00003 -0.00003 1.27258 D6 -0.83468 -0.00000 0.00000 -0.00003 -0.00003 -0.83471 D7 -2.93359 0.00000 0.00000 -0.00003 -0.00003 -2.93361 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000425 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.166853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978221 7.926387 6.673962 2 9 0 -1.988302 10.819653 2.821660 3 9 0 2.368657 9.374695 -0.053946 4 8 0 1.084351 8.418083 4.470979 5 7 0 1.125732 11.198061 5.088913 6 7 0 2.144410 10.918889 5.933694 7 7 0 2.700529 12.625095 4.565920 8 7 0 -0.492540 7.381490 6.490044 9 7 0 3.769657 4.254677 11.989627 10 6 0 3.060491 11.797900 5.581481 11 6 0 1.478429 12.214597 4.284388 12 6 0 -0.101693 10.427967 5.116306 13 6 0 -0.055004 9.191326 4.180185 14 6 0 -1.351369 8.339606 4.374190 15 6 0 -1.369604 7.118413 3.444107 16 6 0 -1.478644 7.879722 5.803596 17 6 0 -2.193980 7.228388 8.034283 18 6 0 -0.874677 7.012482 7.765512 19 6 0 2.985524 4.722349 11.278255 20 6 0 0.120898 6.429461 8.682177 21 6 0 -0.114521 6.371004 10.060123 22 6 0 0.818231 5.809718 10.914036 23 6 0 2.013890 5.301565 10.396998 24 6 0 2.264353 5.361502 9.023482 25 6 0 1.322330 5.921964 8.177784 26 6 0 0.070370 9.649148 2.730456 27 6 0 1.179521 9.294233 1.966880 28 6 0 1.284275 9.733437 0.659005 29 6 0 0.321837 10.524101 0.058201 30 6 0 -0.789948 10.885395 0.808485 31 6 0 -0.892044 10.445719 2.114876 32 1 0 4.019622 11.849387 6.077599 33 1 0 0.822121 12.620319 3.528177 34 1 0 0.911354 7.972144 5.323302 35 1 0 -2.207661 8.975411 4.141076 36 1 0 -2.744264 7.002513 8.934869 37 1 0 -1.027602 6.781705 10.475303 38 1 0 0.628892 5.770524 11.980283 39 1 0 3.191560 4.967270 8.624210 40 1 0 1.511004 5.963015 7.112315 41 1 0 1.954234 8.676472 2.399687 42 1 0 0.442358 10.846424 -0.968787 43 1 0 -1.578151 11.502523 0.394399 44 1 0 -0.929871 11.080871 4.842149 45 1 0 -0.239400 10.104736 6.147360 46 1 0 -0.487813 6.499158 3.616960 47 1 0 -2.260887 6.515017 3.627504 48 1 0 -1.377792 7.428492 2.397895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918451 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647514 4.234263 4.799947 0.000000 5 N 5.482578 3.870508 5.596295 2.848128 0.000000 6 N 5.978663 5.174351 6.187621 3.085011 1.352516 7 N 7.666153 5.318572 5.658480 4.507771 2.188593 8 N 2.551342 5.245504 7.415060 2.763645 4.375864 9 N 9.341927 12.661146 13.161498 9.004160 10.140058 10 C 7.255906 5.836427 6.173215 4.069583 2.084640 11 C 6.630274 4.012937 5.261054 3.821470 1.343503 12 C 4.118083 2.996349 5.826106 2.421319 1.449264 13 C 4.045268 2.869613 4.882174 1.407336 2.499382 14 C 2.847165 2.994439 5.875235 2.438905 3.849366 15 C 3.697625 3.803866 5.594799 2.960659 5.057233 16 C 1.734487 4.218398 7.165714 2.938476 4.278424 17 C 1.718345 6.333319 9.531198 4.985977 5.954326 18 C 2.539999 6.338484 8.788811 4.082580 5.355827 19 C 8.187285 11.551193 12.265547 7.975709 9.148860 20 C 3.984752 7.620247 9.489292 4.755739 6.054815 21 C 4.699582 8.700395 10.838944 6.071767 7.039292 22 C 6.072195 9.922833 11.636559 6.956104 7.941087 23 C 6.758095 10.190808 11.222231 6.759765 7.983311 24 C 6.291539 9.291882 9.925537 5.608955 7.130408 25 C 4.977341 7.977199 8.987632 4.475226 6.116941 26 C 5.273808 2.369921 3.620821 2.360741 3.012513 27 C 6.427631 3.618378 2.346115 2.654657 3.657122 28 C 7.590389 4.070221 1.346432 4.037483 4.668440 29 C 7.836249 3.613972 2.350146 4.948671 5.138923 30 C 6.924456 2.343768 3.605938 4.797342 4.699962 31 C 5.611099 1.356890 4.059932 3.683567 3.671829 32 H 8.044587 6.910618 6.815103 4.792796 3.126712 33 H 6.809667 3.411751 5.075180 4.314676 2.133282 34 H 4.117665 4.772266 5.745057 0.977366 3.241517 35 H 2.847758 2.278202 6.220958 3.355114 4.117046 36 H 2.453564 7.246610 10.609807 6.048838 6.882650 37 H 4.423280 8.706677 11.363241 6.571909 7.290696 38 H 6.768755 10.780713 12.682251 7.975378 8.786125 39 H 7.115197 9.734009 9.767955 5.796358 7.455785 40 H 4.919361 7.364903 7.983134 3.631260 5.625682 41 H 6.569716 4.507202 2.584487 2.261351 3.778460 42 H 8.867840 4.502923 2.591051 5.991665 6.106257 43 H 7.360833 2.554630 4.506214 5.763783 5.426062 44 H 4.183545 2.295841 6.145166 3.359360 2.073675 45 H 3.538877 3.824924 6.766913 2.721649 2.044323 46 H 4.193373 4.642267 5.468426 2.623608 5.181684 47 H 3.433284 4.387890 6.569894 3.940016 5.961191 48 H 4.592823 3.471638 4.882121 3.367360 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447046 6.433766 0.000000 9 N 9.150271 11.239144 7.628152 0.000000 10 C 1.317543 1.358377 5.740574 9.923078 0.000000 11 C 2.200591 1.319583 5.666442 11.312858 2.087823 12 C 2.440104 3.603158 3.364661 10.016956 3.477429 13 C 3.301014 4.419562 2.966883 9.999296 4.296995 14 C 4.615758 5.900852 2.476370 10.045219 5.734270 15 C 5.743688 6.938876 3.180595 10.374918 6.789087 16 C 4.730748 6.443283 1.300710 8.885527 6.000433 17 C 6.070741 8.069090 2.302828 7.749366 7.382828 18 C 5.265971 7.383828 1.381671 6.857002 6.569305 19 C 8.226112 10.372563 6.488061 1.157424 9.084178 20 C 5.639478 7.872989 2.467410 5.383526 6.861171 21 C 6.543197 8.787743 3.729537 4.825834 7.719465 22 C 7.257147 9.502158 4.874453 3.505134 8.325996 23 C 7.175823 9.386535 5.086508 2.591363 8.153953 24 C 6.359695 8.533457 4.254306 3.505570 7.342236 25 C 5.539044 7.738020 2.876184 4.826946 6.654969 26 C 4.021768 4.375263 4.426471 11.336547 4.656855 27 C 4.393874 4.490336 5.187811 11.513530 4.782440 28 C 5.474255 5.062750 6.533738 12.828754 5.625630 29 C 6.164337 5.512883 7.204708 13.912300 6.295189 30 C 5.905874 5.415561 6.681760 13.775861 6.200002 31 C 4.901766 4.864553 5.356416 12.552735 5.428468 32 H 2.098323 2.151024 6.363319 9.627781 1.081073 33 H 3.229524 2.146008 6.160059 12.258388 3.146860 34 H 3.252123 5.042294 1.918613 8.150420 4.395663 35 H 5.092259 6.131151 3.316606 10.936792 6.147734 36 H 6.945803 8.963644 3.345303 7.701514 8.242338 37 H 6.914055 9.108512 4.065504 5.629631 8.113212 38 H 8.084781 10.307745 5.830570 3.487447 9.120669 39 H 6.614920 8.680617 4.894457 3.488269 7.478830 40 H 5.133326 7.230658 2.532485 5.639868 6.228182 41 H 4.189726 4.565210 4.939099 10.715176 4.592486 42 H 7.109605 6.236665 8.277316 14.914508 7.118000 43 H 6.699395 6.080203 7.437631 14.682631 6.964917 44 H 3.266330 3.954837 4.073357 10.943900 4.121132 45 H 2.528052 4.182864 2.756371 9.188461 3.751840 46 H 5.641797 6.970879 3.005519 9.657397 6.672815 47 H 6.642231 7.926496 3.474473 10.554701 7.748802 48 H 6.090209 6.952533 4.187071 11.338900 6.994662 11 12 13 14 15 11 C 0.000000 12 C 2.526048 0.000000 13 C 3.391525 1.551704 0.000000 14 C 4.799102 2.544343 1.563210 0.000000 15 C 5.898174 3.918800 2.562606 1.535154 0.000000 16 C 5.462912 2.976897 2.526364 1.506948 2.481667 17 C 7.239515 4.809321 4.825186 3.916769 4.664913 18 C 6.687102 4.391052 4.274786 3.672813 4.350945 19 C 10.359503 8.947325 8.921837 8.919602 9.278047 20 C 7.392647 5.362186 5.284579 4.937102 5.489411 21 C 8.369240 6.395345 6.521612 6.142883 6.775361 22 C 9.241784 7.469148 7.585682 7.340101 7.892981 23 C 9.243415 7.657767 7.619667 7.538492 7.943026 24 C 8.369086 6.821530 6.595794 6.599883 6.886350 25 C 7.401360 5.630680 5.344771 5.240323 5.575455 26 C 3.313437 2.515640 1.525462 2.537342 2.997906 27 C 3.740149 3.584096 2.536407 3.621030 3.662571 28 C 4.397414 4.719196 3.806082 4.763610 4.651689 29 C 4.696396 5.076716 4.348454 5.118535 5.091566 30 C 4.358235 4.386371 3.844265 4.417068 4.633860 31 C 3.668086 3.103796 2.557271 3.122690 3.614675 32 H 3.131557 4.464276 5.221882 6.638352 7.639447 33 H 1.080373 2.860418 3.598953 4.874865 5.922980 34 H 4.404466 2.664616 1.930536 2.481080 3.076200 35 H 4.909187 2.737899 2.163811 1.091708 2.153264 36 H 8.162348 5.770472 5.884730 4.952551 5.661412 37 H 8.609526 6.547625 6.810340 6.305193 7.047557 38 H 10.073459 8.327047 8.544655 8.268873 8.870011 39 H 8.619317 7.278058 6.937736 7.076264 7.229461 40 H 6.861524 5.149820 4.633763 4.619382 4.805060 41 H 4.036931 3.830743 2.733548 3.865120 3.816577 42 H 5.526408 6.123679 5.431264 6.168387 6.054329 43 H 4.998175 5.062707 4.689753 5.088636 5.344589 44 H 2.719622 1.089644 2.184942 2.812682 4.224803 45 H 3.297441 1.089273 2.176718 2.737936 4.183666 46 H 6.080938 4.222874 2.784297 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171149 1.091836 48 H 5.884187 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717529 3.027091 2.500913 3.716476 1.399133 22 C 5.973035 4.402160 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933611 3.763208 2.452062 2.418972 25 C 4.161134 3.753901 2.487175 3.717286 1.398358 26 C 3.869690 6.254434 5.761676 10.287680 6.766973 27 C 4.877199 7.243038 6.561269 10.529268 7.377182 28 C 6.126728 8.530431 7.909937 11.864811 8.754484 29 C 6.576020 8.989380 8.553699 12.909113 9.548792 30 C 5.870222 8.219317 7.962843 12.722163 9.092855 31 C 4.531566 6.861897 6.611891 11.478677 7.764394 32 H 6.787064 7.986933 7.085116 8.883178 7.166552 33 H 5.739713 7.646880 7.230627 11.274838 8.085923 34 H 2.439531 4.188758 3.174153 7.093999 3.779779 35 H 2.120371 4.267240 4.332029 9.797808 5.703126 36 H 3.489436 1.079299 2.205187 6.597051 2.932813 37 H 4.820158 2.741996 2.723896 4.581579 2.158339 38 H 6.858709 5.066053 4.644079 2.673056 3.401434 39 H 6.184581 5.870665 4.631905 2.673274 3.401518 40 H 3.784773 4.022201 2.686917 4.590046 2.148123 41 H 4.899597 7.145160 6.289967 9.773824 6.919528 42 H 7.639158 10.054637 9.629209 13.927025 10.618569 43 H 6.511068 8.775837 8.659599 13.610887 9.864583 44 H 3.387165 5.160360 5.010079 9.858225 6.122544 45 H 2.569939 3.956544 3.547397 8.105326 4.479147 46 H 2.769310 4.791193 4.198054 8.597475 5.102138 47 H 2.685089 4.464648 4.392284 9.448412 5.588375 48 H 3.436943 5.698691 5.407171 10.257804 6.537303 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031465 9.070364 9.025221 7.924623 6.718087 27 C 8.701746 9.608536 9.365065 8.151003 7.068798 28 C 10.081845 10.989924 10.723914 9.488880 8.429757 29 C 10.838684 11.845715 11.705923 10.526256 9.386601 30 C 10.316430 11.422386 11.444660 10.359938 9.132575 31 C 8.962967 10.091717 10.173510 9.140073 7.882046 32 H 7.935005 8.373627 8.096551 7.338382 6.842551 33 H 9.088319 10.046652 10.107679 9.217854 8.169272 34 H 5.104266 5.995087 5.838661 4.726245 3.538390 35 H 6.797005 8.065396 8.393759 7.543019 6.170849 36 H 2.929257 4.246319 5.260330 5.271339 4.275272 37 H 1.083866 2.131746 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.263002 9.055547 8.680469 7.413492 6.432186 42 H 11.915383 12.911668 12.743478 11.543373 10.425182 43 H 11.040875 12.198912 12.304740 11.266679 10.006823 44 H 7.076362 8.228532 8.539464 7.771602 6.543179 45 H 5.409811 6.502843 6.797586 6.085978 4.904814 46 H 6.455240 7.445025 7.325412 6.172452 4.940738 47 H 6.782788 7.941786 8.097668 7.136174 5.822045 48 H 7.837338 8.942461 8.944996 7.838116 6.554952 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625035 5.611862 6.428105 7.187709 7.198945 33 H 3.166914 3.691644 4.096318 4.084746 3.606307 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762823 4.037546 4.989292 5.046451 4.094400 36 H 7.309007 8.318710 9.600885 10.029845 9.215978 37 H 8.331292 9.142070 10.507959 11.150898 10.504481 38 H 10.045644 10.629579 12.012724 12.838490 12.368673 39 H 8.148506 8.190906 9.476211 10.606140 10.581218 40 H 5.904549 6.138598 7.477479 8.483994 8.322408 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988581 4.921047 4.976236 4.040821 45 H 3.461033 4.488504 5.708019 6.129332 5.423663 46 H 3.319622 3.649000 4.727616 5.433274 5.217077 47 H 4.007771 4.724205 5.633683 5.956773 5.404696 48 H 2.671906 3.194779 3.927227 4.236237 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465131 0.000000 33 H 3.108805 4.161478 0.000000 34 H 4.434502 5.026262 4.983570 0.000000 35 H 2.828098 7.126634 4.779182 3.483167 0.000000 36 H 7.861214 8.798087 8.573865 5.229449 5.211595 37 H 9.129080 8.396170 9.261396 5.632034 6.806417 38 H 11.022565 9.126407 10.880952 7.017286 8.931433 39 H 9.437195 7.384744 9.494891 5.012444 8.081786 40 H 7.130474 6.481757 7.592121 2.756220 5.633050 41 H 3.363428 5.278281 4.255478 3.182955 4.521412 42 H 3.383810 7.965821 4.849083 6.933385 6.052602 43 H 2.132516 7.984620 4.102602 6.554030 4.562912 44 H 2.800511 5.158919 2.676920 3.644969 2.560705 45 H 4.099163 4.603036 3.783531 2.559542 3.028960 46 H 4.242051 7.415974 6.260385 2.653104 3.060131 47 H 4.428565 8.596701 6.840287 3.880988 2.513987 48 H 3.069155 7.887751 5.750846 3.754165 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317028 0.000000 38 H 4.708558 2.455896 0.000000 39 H 6.282732 4.951772 4.298338 0.000000 40 H 4.744424 4.292372 4.950988 2.470142 0.000000 41 H 8.221108 8.814594 10.098954 7.350772 5.456021 42 H 11.091105 12.233148 13.909635 11.582234 9.502310 43 H 9.723659 11.145127 13.113335 11.540774 9.239017 44 H 6.056021 7.086946 9.032302 8.286513 6.107698 45 H 4.865011 5.513156 7.318628 6.655812 4.598794 46 H 5.798715 6.885352 8.468950 6.399767 4.062047 47 H 5.351582 6.963079 8.869837 7.555909 5.164860 48 H 6.691841 8.110825 9.929642 8.105775 5.720010 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479377 5.975362 4.514481 0.000000 45 H 4.571326 7.187103 6.069813 1.770076 0.000000 46 H 3.490851 6.386940 6.050405 4.763255 4.411896 47 H 4.893533 6.869826 5.982835 4.908563 4.829303 48 H 3.558069 5.131253 4.544433 4.417565 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654912 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451701391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -0.000033 0.000036 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 1733. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000084 0.000000769 0.000000248 2 9 0.000000366 0.000001100 0.000000702 3 9 -0.000000476 0.000000418 -0.000000042 4 8 -0.000000183 -0.000000041 -0.000000029 5 7 0.000000918 -0.000000231 0.000000224 6 7 0.000000673 -0.000000588 0.000000273 7 7 0.000001021 -0.000000740 0.000000237 8 7 -0.000000151 -0.000000146 0.000000065 9 7 -0.000000534 -0.000002132 -0.000001245 10 6 0.000000911 -0.000000725 0.000000433 11 6 0.000000945 0.000000142 0.000000636 12 6 0.000000450 0.000000153 0.000000436 13 6 0.000000176 0.000000353 0.000000208 14 6 -0.000000200 0.000000638 0.000000214 15 6 -0.000000633 0.000000884 -0.000000032 16 6 -0.000000491 0.000000559 -0.000000018 17 6 -0.000000103 0.000000351 0.000000099 18 6 -0.000000106 -0.000000065 -0.000000245 19 6 -0.000000194 -0.000001918 -0.000000737 20 6 -0.000000210 -0.000000496 -0.000000259 21 6 -0.000000139 -0.000000661 -0.000000388 22 6 -0.000000228 -0.000001021 -0.000000496 23 6 -0.000000363 -0.000001365 -0.000000816 24 6 -0.000000511 -0.000001230 -0.000000909 25 6 -0.000000418 -0.000000756 -0.000000637 26 6 -0.000000094 0.000000535 0.000000196 27 6 -0.000000150 0.000000378 -0.000000004 28 6 -0.000000075 0.000000556 0.000000041 29 6 -0.000000110 0.000000957 0.000000350 30 6 0.000000154 0.000001140 0.000000578 31 6 0.000000108 0.000000996 0.000000480 32 1 0.000001045 -0.000001163 0.000000157 33 1 0.000000990 0.000000149 0.000000645 34 1 -0.000000185 -0.000000087 -0.000000243 35 1 -0.000000031 0.000000998 0.000000347 36 1 0.000000010 0.000000306 0.000000064 37 1 0.000000149 -0.000000475 -0.000000161 38 1 0.000000007 -0.000001218 -0.000000480 39 1 -0.000000651 -0.000001443 -0.000000966 40 1 -0.000000587 -0.000000674 -0.000000561 41 1 -0.000000311 0.000000092 -0.000000152 42 1 -0.000000082 0.000001108 0.000000405 43 1 0.000000263 0.000001438 0.000000761 44 1 0.000000661 0.000000479 0.000000599 45 1 0.000000556 0.000000034 0.000000358 46 1 -0.000000796 0.000000542 -0.000000275 47 1 -0.000000798 0.000001066 -0.000000060 48 1 -0.000000676 0.000001038 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002132 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 0.000000385 RMS 0.000000081 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 90 181 DE= 7.32D-11 DEPred=-9.17D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00289 0.00339 0.00393 0.00456 0.00580 Eigenvalues --- 0.00876 0.01025 0.01280 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02325 0.02350 0.02482 Eigenvalues --- 0.02522 0.02897 0.03189 0.03369 0.04405 Eigenvalues --- 0.04767 0.04838 0.05225 0.05439 0.05544 Eigenvalues --- 0.05612 0.05989 0.06663 0.07103 0.07356 Eigenvalues --- 0.07742 0.08409 0.08557 0.09593 0.12733 Eigenvalues --- 0.15358 0.15539 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16120 0.16244 0.17308 0.17925 Eigenvalues --- 0.18879 0.19405 0.21459 0.22024 0.22091 Eigenvalues --- 0.22702 0.23032 0.23218 0.23406 0.23737 Eigenvalues --- 0.24120 0.24506 0.24775 0.24996 0.25031 Eigenvalues --- 0.25081 0.25325 0.25799 0.26699 0.26979 Eigenvalues --- 0.28306 0.29349 0.29484 0.30390 0.31132 Eigenvalues --- 0.33037 0.33430 0.33683 0.34531 0.34659 Eigenvalues --- 0.34699 0.34927 0.34984 0.35184 0.35488 Eigenvalues --- 0.35538 0.35572 0.35601 0.35627 0.35721 Eigenvalues --- 0.35931 0.36009 0.36120 0.36223 0.37405 Eigenvalues --- 0.39127 0.40573 0.41137 0.42768 0.42976 Eigenvalues --- 0.43420 0.45235 0.45966 0.46114 0.46701 Eigenvalues --- 0.47202 0.47354 0.47459 0.47887 0.48117 Eigenvalues --- 0.48614 0.48779 0.50149 0.51441 0.52597 Eigenvalues --- 0.52966 0.53432 0.54443 0.55910 0.59961 Eigenvalues --- 0.65056 0.66712 1.31057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.67355905D-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: 0.55125 0.44875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.882509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978209 7.926423 6.673975 2 9 0 -1.988312 10.819634 2.821646 3 9 0 2.368675 9.374709 -0.053934 4 8 0 1.084355 8.418099 4.470988 5 7 0 1.125713 11.198075 5.088914 6 7 0 2.144380 10.918920 5.933716 7 7 0 2.700513 12.625108 4.565925 8 7 0 -0.492538 7.381483 6.490041 9 7 0 3.769650 4.254630 11.989608 10 6 0 3.060462 11.797930 5.581504 11 6 0 1.478419 12.214601 4.284381 12 6 0 -0.101708 10.427976 5.116301 13 6 0 -0.055005 9.191331 4.180185 14 6 0 -1.351364 8.339601 4.374189 15 6 0 -1.369584 7.118403 3.444113 16 6 0 -1.478640 7.879726 5.803597 17 6 0 -2.193968 7.228423 8.034296 18 6 0 -0.874671 7.012493 7.765516 19 6 0 2.985519 4.722312 11.278240 20 6 0 0.120902 6.429461 8.682176 21 6 0 -0.114497 6.371039 10.060127 22 6 0 0.818253 5.809741 10.914036 23 6 0 2.013887 5.301541 10.396987 24 6 0 2.264330 5.361442 9.023466 25 6 0 1.322310 5.921918 8.177773 26 6 0 0.070371 9.649148 2.730455 27 6 0 1.179529 9.294241 1.966886 28 6 0 1.284285 9.733443 0.659010 29 6 0 0.321842 10.524095 0.058199 30 6 0 -0.789949 10.885381 0.808476 31 6 0 -0.892047 10.445708 2.114868 32 1 0 4.019586 11.849429 6.077637 33 1 0 0.822121 12.620309 3.528153 34 1 0 0.911355 7.972154 5.323307 35 1 0 -2.207660 8.975398 4.141067 36 1 0 -2.744248 7.002564 8.934888 37 1 0 -1.027558 6.781776 10.475314 38 1 0 0.628931 5.770574 11.980286 39 1 0 3.191517 4.967174 8.624187 40 1 0 1.510966 5.962942 7.112300 41 1 0 1.954246 8.676490 2.399699 42 1 0 0.442366 10.846415 -0.968790 43 1 0 -1.578157 11.502499 0.394383 44 1 0 -0.929888 11.080874 4.842136 45 1 0 -0.239420 10.104748 6.147356 46 1 0 -0.487788 6.499156 3.616974 47 1 0 -2.260862 6.515000 3.627508 48 1 0 -1.377768 7.428475 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918436 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482545 3.870514 5.596294 2.848123 0.000000 6 N 5.978623 5.174358 6.187637 3.085016 1.352515 7 N 7.666120 5.318584 5.658472 4.507760 2.188592 8 N 2.551342 5.245507 7.415059 2.763647 4.375874 9 N 9.341927 12.661158 13.161491 9.004162 10.140089 10 C 7.255867 5.836438 6.173227 4.069582 2.084640 11 C 6.630246 4.012948 5.261038 3.821457 1.343503 12 C 4.118055 2.996350 5.826105 2.421318 1.449264 13 C 4.045256 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849366 15 C 3.697645 3.803866 5.594804 2.960659 5.057233 16 C 1.734487 4.218395 7.165716 2.938476 4.278419 17 C 1.718345 6.333310 9.531198 4.985971 5.954301 18 C 2.539999 6.338483 8.788809 4.082576 5.355822 19 C 8.187285 11.551205 12.265540 7.975710 9.148888 20 C 3.984752 7.620251 9.489289 4.755737 6.054821 21 C 4.699584 8.700390 10.838930 6.071752 7.039272 22 C 6.072197 9.922833 11.636545 6.956092 7.941078 23 C 6.758095 10.190817 11.222225 6.759766 7.983333 24 C 6.291537 9.291899 9.925542 5.608970 7.130457 25 C 4.977339 7.977214 8.987639 4.475243 6.116987 26 C 5.273800 2.369921 3.620821 2.360742 3.012516 27 C 6.427628 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668441 29 C 7.836245 3.613973 2.350146 4.948672 5.138926 30 C 6.924449 2.343768 3.605938 4.797342 4.699967 31 C 5.611089 1.356890 4.059933 3.683567 3.671834 32 H 8.044546 6.910629 6.815123 4.792799 3.126712 33 H 6.809645 3.411762 5.075145 4.314658 2.133282 34 H 4.117657 4.772266 5.745056 0.977366 3.241521 35 H 2.847757 2.278199 6.220958 3.355115 4.117048 36 H 2.453565 7.246599 10.609806 6.048831 6.882618 37 H 4.423283 8.706663 11.363220 6.571884 7.290650 38 H 6.768757 10.780708 12.682230 7.975360 8.786101 39 H 7.115195 9.734033 9.767969 5.796385 7.455859 40 H 4.919357 7.364925 7.983153 3.631298 5.625756 41 H 6.569715 4.507202 2.584488 2.261352 3.778457 42 H 8.867838 4.502923 2.591051 5.991665 6.106259 43 H 7.360825 2.554630 4.506214 5.763783 5.426067 44 H 4.183517 2.295842 6.145162 3.359360 2.073676 45 H 3.538841 3.824923 6.766913 2.721649 2.044322 46 H 4.193393 4.642267 5.468432 2.623608 5.181682 47 H 3.433316 4.387889 6.569899 3.940016 5.961191 48 H 4.592841 3.471639 4.882125 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447055 6.433771 0.000000 9 N 9.150306 11.239174 7.628151 0.000000 10 C 1.317543 1.358377 5.740580 9.923111 0.000000 11 C 2.200591 1.319582 5.666449 11.312887 2.087823 12 C 2.440103 3.603158 3.364674 10.016984 3.477429 13 C 3.301019 4.419559 2.966887 9.999304 4.296998 14 C 4.615759 5.900851 2.476369 10.045216 5.734271 15 C 5.743691 6.938873 3.180582 10.374893 6.789089 16 C 4.730740 6.443276 1.300710 8.885527 6.000425 17 C 6.070705 8.069062 2.302828 7.749366 7.382792 18 C 5.265959 7.383819 1.381671 6.857002 6.569292 19 C 8.226142 10.372589 6.488060 1.157424 9.084206 20 C 5.639480 7.872990 2.467410 5.383526 6.861170 21 C 6.543165 8.787714 3.729534 4.825834 7.719429 22 C 7.257128 9.502139 4.874451 3.505135 8.325972 23 C 7.175846 9.386554 5.086507 2.591363 8.153973 24 C 6.359756 8.533509 4.254307 3.505570 7.342296 25 C 5.539099 7.738066 2.876186 4.826946 6.655022 26 C 4.021780 4.375264 4.426473 11.336552 4.656865 27 C 4.393888 4.490331 5.187811 11.513529 4.782450 28 C 5.474270 5.062748 6.533738 12.828752 5.625643 29 C 6.164352 5.512887 7.204709 13.912300 6.295204 30 C 5.905886 5.415570 6.681761 13.775867 6.200017 31 C 4.901777 4.864561 5.356418 12.552743 5.428480 32 H 2.098323 2.151024 6.363323 9.627816 1.081073 33 H 3.229524 2.146008 6.160066 12.258415 3.146860 34 H 3.252134 5.042291 1.918613 8.150423 4.395667 35 H 5.092260 6.131154 3.316608 10.936795 6.147736 36 H 6.945758 8.963608 3.345303 7.701514 8.242293 37 H 6.913990 9.108453 4.065500 5.629632 8.113143 38 H 8.084742 10.307708 5.830567 3.487447 9.120624 39 H 6.615014 8.680699 4.894459 3.488268 7.478926 40 H 5.133419 7.230734 2.532488 5.639868 6.228271 41 H 4.189739 4.565198 4.939099 10.715171 4.592492 42 H 7.109620 6.236669 8.277316 14.914507 7.118016 43 H 6.699406 6.080216 7.437633 14.682639 6.964932 44 H 3.266328 3.954840 4.073372 10.943931 4.121132 45 H 2.528046 4.182863 2.756388 9.188495 3.751836 46 H 5.641800 6.970872 3.005501 9.657364 6.672815 47 H 6.642233 7.926493 3.474457 10.554670 7.748803 48 H 6.090216 6.952533 4.187059 11.338875 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462908 2.976894 2.526363 1.506948 2.481667 17 C 7.239493 4.809302 4.825178 3.916769 4.664922 18 C 6.687097 4.391052 4.274784 3.672812 4.350940 19 C 10.359529 8.947350 8.921844 8.919600 9.278024 20 C 7.392653 5.362196 5.284581 4.937100 5.489399 21 C 8.369220 6.395336 6.521602 6.142879 6.775355 22 C 9.241774 7.469147 7.585675 7.340097 7.892970 23 C 9.243435 7.657789 7.619672 7.538489 7.943005 24 C 8.369132 6.821571 6.595811 6.599882 6.886322 25 C 7.401401 5.630719 5.344789 5.240322 5.575429 26 C 3.313432 2.515640 1.525462 2.537342 2.997907 27 C 3.740136 3.584095 2.536407 3.621031 3.662574 28 C 4.397402 4.719194 3.806082 4.763612 4.651693 29 C 4.696392 5.076715 4.348454 5.118536 5.091569 30 C 4.358237 4.386371 3.844265 4.417068 4.633862 31 C 3.668089 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464276 5.221886 6.638353 7.639450 33 H 1.080373 2.860419 3.598943 4.874862 5.922973 34 H 4.404463 2.664622 1.930537 2.481076 3.076190 35 H 4.909191 2.737900 2.163811 1.091708 2.153264 36 H 8.162320 5.770448 5.884720 4.952552 5.661425 37 H 8.609481 6.547594 6.810320 6.305188 7.047559 38 H 10.073434 8.327036 8.544643 8.268868 8.870004 39 H 8.619387 7.278115 6.937763 7.076264 7.229426 40 H 6.861591 5.149880 4.633795 4.619382 4.805025 41 H 4.036913 3.830741 2.733548 3.865122 3.816580 42 H 5.526404 6.123678 5.431264 6.168388 6.054333 43 H 4.998182 5.062707 4.689753 5.088636 5.344591 44 H 2.719627 1.089644 2.184942 2.812685 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183665 46 H 6.080930 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753899 2.487174 3.717286 1.398358 26 C 3.869689 6.254428 5.761674 10.287684 6.766973 27 C 4.877199 7.243035 6.561267 10.529267 7.377180 28 C 6.126728 8.530429 7.909936 11.864808 8.754482 29 C 6.576019 8.989377 8.553697 12.909113 9.548790 30 C 5.870221 8.219312 7.962841 12.722168 9.092856 31 C 4.531564 6.861891 6.611889 11.478683 7.764396 32 H 6.787056 7.986893 7.085100 8.883207 7.166549 33 H 5.739711 7.646865 7.230626 11.274862 8.085930 34 H 2.439528 4.188750 3.174149 7.094002 3.779778 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742002 2.723896 4.581579 2.158339 38 H 6.858707 5.066056 4.644080 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022196 2.686916 4.590047 2.148123 41 H 4.899599 7.145157 6.289964 9.773820 6.919524 42 H 7.639158 10.054635 9.629208 13.927025 10.618567 43 H 6.511066 8.775831 8.659598 13.610894 9.864585 44 H 3.387165 5.160345 5.010082 9.858254 6.122558 45 H 2.569934 3.956520 3.547397 8.105358 4.479161 46 H 2.769311 4.791202 4.198046 8.597444 5.102121 47 H 2.685091 4.464664 4.392281 9.448383 5.588361 48 H 3.436944 5.698700 5.407167 10.257780 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031455 9.070357 9.025224 7.924637 6.718100 27 C 8.701733 9.608525 9.365063 8.151013 7.068809 28 C 10.081832 10.989912 10.723911 9.488888 8.429766 29 C 10.838673 11.845706 11.705923 10.526265 9.386611 30 C 10.316422 11.422380 11.444663 10.359951 9.132587 31 C 8.962960 10.091713 10.173515 9.140087 7.882060 32 H 7.934962 8.373597 8.096571 7.338447 6.842606 33 H 9.088306 10.046647 10.107698 9.217894 8.169308 34 H 5.104253 5.995077 5.838662 4.726259 3.538407 35 H 6.797006 8.065398 8.393761 7.543022 6.170853 36 H 2.929262 4.246323 5.260329 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262987 9.055532 8.680464 7.413500 6.432197 42 H 11.915372 12.911658 12.743477 11.543382 10.425190 43 H 11.040869 12.198908 12.304745 11.266692 10.006835 44 H 7.076358 8.228537 8.539490 7.771644 6.543218 45 H 5.409803 6.502845 6.797614 6.086027 4.904861 46 H 6.455229 7.445009 7.325384 6.172415 4.940703 47 H 6.782786 7.941777 8.097642 7.136135 5.822008 48 H 7.837331 8.942449 8.944976 7.838089 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611878 6.428124 7.187729 7.198963 33 H 3.166899 3.691615 4.096288 4.084725 3.606299 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094399 36 H 7.309000 8.318706 9.600882 10.029841 9.215971 37 H 8.331273 9.142049 10.507938 11.150880 10.504465 38 H 10.045631 10.629561 12.012706 12.838475 12.368663 39 H 8.148528 8.190925 9.476228 10.606157 10.581237 40 H 5.904574 6.138623 7.477500 8.484013 8.322428 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988579 4.921044 4.976232 4.040818 45 H 3.461033 4.488504 5.708019 6.129331 5.423662 46 H 3.319624 3.649005 4.727621 5.433278 5.217080 47 H 4.007772 4.724208 5.633687 5.956776 5.404698 48 H 2.671907 3.194781 3.927230 4.236241 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465145 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026268 4.983562 0.000000 35 H 2.828096 7.126636 4.779186 3.483166 0.000000 36 H 7.861206 8.798036 8.573846 5.229441 5.211595 37 H 9.129064 8.396090 9.261362 5.632011 6.806416 38 H 11.022555 9.126351 10.880935 7.017271 8.931434 39 H 9.437217 7.384853 9.494950 5.012469 8.081790 40 H 7.130497 6.481854 7.592177 2.756259 5.633054 41 H 3.363428 5.278294 4.255447 3.182954 4.521412 42 H 3.383810 7.965843 4.849063 6.933384 6.052601 43 H 2.132516 7.984638 4.102602 6.554029 4.562910 44 H 2.800510 5.158917 2.676928 3.644975 2.560709 45 H 4.099162 4.603032 3.783535 2.559550 3.028960 46 H 4.242053 7.415976 6.260372 2.653092 3.060131 47 H 4.428566 8.596702 6.840282 3.880979 2.513987 48 H 3.069157 7.887758 5.750837 3.754156 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317042 0.000000 38 H 4.708565 2.455896 0.000000 39 H 6.282727 4.951772 4.298338 0.000000 40 H 4.744417 4.292372 4.950988 2.470143 0.000000 41 H 8.221106 8.814570 10.098934 7.350790 5.456047 42 H 11.091102 12.233130 13.909621 11.582250 9.502328 43 H 9.723652 11.145113 13.113327 11.540794 9.239036 44 H 6.056000 7.086923 9.032297 8.286569 6.107753 45 H 4.864982 5.513123 7.318618 6.655877 4.598862 46 H 5.798728 6.885351 8.468937 6.399722 4.062001 47 H 5.351604 6.963092 8.869835 7.555859 5.164807 48 H 6.691853 8.110826 9.929634 8.105741 5.719979 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975358 4.514479 0.000000 45 H 4.571326 7.187102 6.069812 1.770076 0.000000 46 H 3.490856 6.386946 6.050407 4.763256 4.411894 47 H 4.893536 6.869830 5.982836 4.908566 4.829301 48 H 3.558071 5.131257 4.544436 4.417568 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451604644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000008 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000017 0.000000728 0.000000302 2 9 0.000000366 0.000001128 0.000000686 3 9 -0.000000405 0.000000390 -0.000000088 4 8 -0.000000129 -0.000000055 -0.000000081 5 7 0.000000788 -0.000000100 0.000000328 6 7 0.000000785 -0.000000638 0.000000215 7 7 0.000001007 -0.000000546 0.000000427 8 7 -0.000000123 0.000000053 -0.000000054 9 7 -0.000000413 -0.000002183 -0.000001115 10 6 0.000000942 -0.000000819 0.000000312 11 6 0.000000967 -0.000000101 0.000000506 12 6 0.000000490 0.000000174 0.000000408 13 6 0.000000058 0.000000297 0.000000135 14 6 -0.000000178 0.000000699 0.000000177 15 6 -0.000000659 0.000000887 -0.000000022 16 6 -0.000000284 0.000000489 0.000000011 17 6 -0.000000112 0.000000300 0.000000038 18 6 -0.000000178 -0.000000098 -0.000000074 19 6 -0.000000594 -0.000001696 -0.000001139 20 6 -0.000000233 -0.000000495 -0.000000330 21 6 -0.000000098 -0.000000680 -0.000000329 22 6 -0.000000058 -0.000001139 -0.000000573 23 6 -0.000000257 -0.000001416 -0.000000728 24 6 -0.000000499 -0.000001210 -0.000000658 25 6 -0.000000414 -0.000000768 -0.000000597 26 6 -0.000000033 0.000000574 0.000000220 27 6 -0.000000170 0.000000370 0.000000023 28 6 -0.000000209 0.000000572 0.000000112 29 6 -0.000000073 0.000000965 0.000000346 30 6 0.000000152 0.000001144 0.000000558 31 6 0.000000142 0.000000959 0.000000489 32 1 0.000001038 -0.000001173 0.000000148 33 1 0.000000972 0.000000189 0.000000679 34 1 -0.000000184 -0.000000130 -0.000000190 35 1 -0.000000023 0.000000977 0.000000372 36 1 -0.000000013 0.000000282 0.000000081 37 1 0.000000092 -0.000000510 -0.000000149 38 1 -0.000000040 -0.000001247 -0.000000522 39 1 -0.000000664 -0.000001371 -0.000000977 40 1 -0.000000548 -0.000000627 -0.000000598 41 1 -0.000000323 0.000000072 -0.000000166 42 1 -0.000000088 0.000001107 0.000000403 43 1 0.000000269 0.000001454 0.000000758 44 1 0.000000641 0.000000495 0.000000587 45 1 0.000000534 0.000000036 0.000000379 46 1 -0.000000786 0.000000549 -0.000000261 47 1 -0.000000795 0.000001075 -0.000000052 48 1 -0.000000678 0.000001040 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002183 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 0.000000179 RMS 0.000000022 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= -4.46D-11 DEPred=-4.88D-11 R= 9.13D-01 Trust test= 9.13D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00289 0.00339 0.00393 0.00456 0.00580 Eigenvalues --- 0.00876 0.01025 0.01280 0.01568 0.01661 Eigenvalues --- 0.01850 0.01969 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02325 0.02350 0.02482 Eigenvalues --- 0.02522 0.02897 0.03189 0.03369 0.04405 Eigenvalues --- 0.04767 0.04838 0.05225 0.05439 0.05544 Eigenvalues --- 0.05612 0.05989 0.06663 0.07103 0.07356 Eigenvalues --- 0.07742 0.08409 0.08557 0.09593 0.12733 Eigenvalues --- 0.15358 0.15539 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16120 0.16244 0.17308 0.17925 Eigenvalues --- 0.18879 0.19405 0.21459 0.22024 0.22091 Eigenvalues --- 0.22702 0.23032 0.23218 0.23406 0.23737 Eigenvalues --- 0.24120 0.24506 0.24775 0.24996 0.25031 Eigenvalues --- 0.25081 0.25325 0.25799 0.26699 0.26979 Eigenvalues --- 0.28306 0.29349 0.29484 0.30390 0.31132 Eigenvalues --- 0.33037 0.33430 0.33683 0.34531 0.34659 Eigenvalues --- 0.34699 0.34927 0.34984 0.35184 0.35488 Eigenvalues --- 0.35538 0.35572 0.35601 0.35627 0.35721 Eigenvalues --- 0.35931 0.36009 0.36120 0.36223 0.37405 Eigenvalues --- 0.39127 0.40573 0.41137 0.42768 0.42976 Eigenvalues --- 0.43420 0.45235 0.45966 0.46114 0.46701 Eigenvalues --- 0.47202 0.47354 0.47459 0.47887 0.48117 Eigenvalues --- 0.48614 0.48779 0.50149 0.51441 0.52597 Eigenvalues --- 0.52966 0.53432 0.54443 0.55910 0.59961 Eigenvalues --- 0.65056 0.66712 1.31057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.76216349D-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= 2.89067966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 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D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.488548D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978211 7.926417 6.673974 2 9 0 -1.988311 10.819637 2.821647 3 9 0 2.368671 9.374705 -0.053936 4 8 0 1.084355 8.418097 4.470987 5 7 0 1.125717 11.198073 5.088913 6 7 0 2.144384 10.918916 5.933714 7 7 0 2.700517 12.625105 4.565923 8 7 0 -0.492539 7.381485 6.490042 9 7 0 3.769651 4.254636 11.989610 10 6 0 3.060467 11.797926 5.581501 11 6 0 1.478422 12.214599 4.284380 12 6 0 -0.101706 10.427976 5.116301 13 6 0 -0.055005 9.191330 4.180185 14 6 0 -1.351365 8.339602 4.374190 15 6 0 -1.369588 7.118405 3.444113 16 6 0 -1.478641 7.879726 5.803598 17 6 0 -2.193970 7.228418 8.034295 18 6 0 -0.874672 7.012492 7.765516 19 6 0 2.985520 4.722317 11.278242 20 6 0 0.120901 6.429461 8.682177 21 6 0 -0.114502 6.371030 10.060126 22 6 0 0.818248 5.809733 10.914035 23 6 0 2.013888 5.301544 10.396989 24 6 0 2.264335 5.361455 9.023469 25 6 0 1.322314 5.921929 8.177775 26 6 0 0.070370 9.649148 2.730455 27 6 0 1.179528 9.294239 1.966885 28 6 0 1.284283 9.733441 0.659009 29 6 0 0.321841 10.524095 0.058199 30 6 0 -0.789949 10.885382 0.808477 31 6 0 -0.892047 10.445709 2.114869 32 1 0 4.019591 11.849424 6.077633 33 1 0 0.822124 12.620308 3.528153 34 1 0 0.911355 7.972153 5.323307 35 1 0 -2.207660 8.975401 4.141069 36 1 0 -2.744251 7.002555 8.934886 37 1 0 -1.027567 6.781758 10.475312 38 1 0 0.628922 5.770559 11.980285 39 1 0 3.191527 4.967195 8.624190 40 1 0 1.510975 5.962960 7.112303 41 1 0 1.954244 8.676486 2.399697 42 1 0 0.442364 10.846415 -0.968790 43 1 0 -1.578156 11.502502 0.394385 44 1 0 -0.929885 11.080875 4.842137 45 1 0 -0.239417 10.104748 6.147356 46 1 0 -0.487793 6.499157 3.616972 47 1 0 -2.260867 6.515003 3.627509 48 1 0 -1.377773 7.428478 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918439 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482551 3.870514 5.596294 2.848124 0.000000 6 N 5.978629 5.174358 6.187637 3.085017 1.352516 7 N 7.666127 5.318583 5.658474 4.507761 2.188592 8 N 2.551342 5.245507 7.415059 2.763646 4.375872 9 N 9.341927 12.661157 13.161492 9.004161 10.140085 10 C 7.255874 5.836437 6.173228 4.069583 2.084640 11 C 6.630252 4.012947 5.261039 3.821458 1.343503 12 C 4.118060 2.996350 5.826105 2.421318 1.449264 13 C 4.045259 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849366 15 C 3.697642 3.803866 5.594803 2.960659 5.057233 16 C 1.734487 4.218396 7.165715 2.938476 4.278420 17 C 1.718345 6.333312 9.531198 4.985972 5.954306 18 C 2.539999 6.338484 8.788809 4.082577 5.355824 19 C 8.187285 11.551203 12.265541 7.975710 9.148884 20 C 3.984752 7.620251 9.489289 4.755737 6.054821 21 C 4.699584 8.700393 10.838933 6.071756 7.039279 22 C 6.072197 9.922835 11.636548 6.956094 7.941083 23 C 6.758095 10.190816 11.222226 6.759766 7.983330 24 C 6.291537 9.291896 9.925540 5.608967 7.130448 25 C 4.977340 7.977211 8.987636 4.475239 6.116978 26 C 5.273802 2.369921 3.620821 2.360742 3.012516 27 C 6.427629 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668441 29 C 7.836246 3.613973 2.350146 4.948672 5.138925 30 C 6.924451 2.343768 3.605938 4.797342 4.699967 31 C 5.611091 1.356890 4.059933 3.683567 3.671833 32 H 8.044553 6.910628 6.815124 4.792799 3.126712 33 H 6.809651 3.411761 5.075146 4.314658 2.133282 34 H 4.117658 4.772266 5.745056 0.977366 3.241520 35 H 2.847757 2.278200 6.220958 3.355115 4.117048 36 H 2.453565 7.246602 10.609806 6.048832 6.882624 37 H 4.423282 8.706668 11.363225 6.571890 7.290663 38 H 6.768757 10.780711 12.682235 7.975364 8.786109 39 H 7.115195 9.734028 9.767964 5.796378 7.455843 40 H 4.919358 7.364919 7.983147 3.631288 5.625739 41 H 6.569715 4.507202 2.584488 2.261352 3.778457 42 H 8.867838 4.502923 2.591051 5.991665 6.106259 43 H 7.360827 2.554630 4.506213 5.763783 5.426067 44 H 4.183524 2.295841 6.145162 3.359360 2.073676 45 H 3.538847 3.824923 6.766913 2.721649 2.044322 46 H 4.193389 4.642267 5.468431 2.623608 5.181682 47 H 3.433310 4.387889 6.569898 3.940016 5.961191 48 H 4.592838 3.471639 4.882125 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447053 6.433770 0.000000 9 N 9.150301 11.239170 7.628151 0.000000 10 C 1.317543 1.358377 5.740579 9.923106 0.000000 11 C 2.200591 1.319582 5.666448 11.312883 2.087823 12 C 2.440103 3.603158 3.364672 10.016981 3.477429 13 C 3.301019 4.419560 2.966886 9.999303 4.296998 14 C 4.615759 5.900851 2.476369 10.045217 5.734271 15 C 5.743692 6.938873 3.180584 10.374896 6.789089 16 C 4.730741 6.443277 1.300710 8.885527 6.000426 17 C 6.070711 8.069067 2.302828 7.749366 7.382798 18 C 5.265962 7.383821 1.381671 6.857002 6.569294 19 C 8.226138 10.372585 6.488060 1.157424 9.084202 20 C 5.639480 7.872990 2.467410 5.383526 6.861170 21 C 6.543173 8.787722 3.729535 4.825834 7.719437 22 C 7.257134 9.502145 4.874452 3.505135 8.325979 23 C 7.175843 9.386551 5.086508 2.591363 8.153970 24 C 6.359744 8.533498 4.254307 3.505570 7.342284 25 C 5.539088 7.738055 2.876185 4.826946 6.655010 26 C 4.021779 4.375264 4.426472 11.336551 4.656865 27 C 4.393888 4.490332 5.187811 11.513529 4.782450 28 C 5.474270 5.062748 6.533738 12.828752 5.625643 29 C 6.164351 5.512887 7.204709 13.912300 6.295204 30 C 5.905886 5.415569 6.681761 13.775866 6.200016 31 C 4.901776 4.864561 5.356418 12.552742 5.428480 32 H 2.098323 2.151024 6.363322 9.627811 1.081073 33 H 3.229524 2.146008 6.160064 12.258411 3.146860 34 H 3.252133 5.042291 1.918613 8.150423 4.395667 35 H 5.092260 6.131154 3.316607 10.936794 6.147736 36 H 6.945766 8.963615 3.345303 7.701514 8.242300 37 H 6.914005 9.108468 4.065502 5.629631 8.113159 38 H 8.084753 10.307719 5.830568 3.487447 9.120636 39 H 6.614995 8.680681 4.894458 3.488268 7.478906 40 H 5.133399 7.230715 2.532487 5.639868 6.228251 41 H 4.189740 4.565200 4.939099 10.715171 4.592493 42 H 7.109619 6.236669 8.277316 14.914507 7.118016 43 H 6.699406 6.080215 7.437633 14.682638 6.964931 44 H 3.266328 3.954840 4.073371 10.943928 4.121132 45 H 2.528046 4.182863 2.756386 9.188491 3.751836 46 H 5.641801 6.970873 3.005504 9.657368 6.672816 47 H 6.642233 7.926494 3.474460 10.554674 7.748803 48 H 6.090216 6.952533 4.187061 11.338878 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462909 2.976895 2.526363 1.506948 2.481667 17 C 7.239498 4.809306 4.825180 3.916769 4.664920 18 C 6.687099 4.391053 4.274785 3.672812 4.350941 19 C 10.359525 8.947347 8.921843 8.919600 9.278027 20 C 7.392652 5.362196 5.284581 4.937100 5.489400 21 C 8.369227 6.395341 6.521606 6.142880 6.775356 22 C 9.241779 7.469150 7.585678 7.340098 7.892971 23 C 9.243433 7.657787 7.619672 7.538490 7.943008 24 C 8.369122 6.821564 6.595808 6.599882 6.886326 25 C 7.401392 5.630712 5.344785 5.240322 5.575433 26 C 3.313432 2.515640 1.525462 2.537342 2.997907 27 C 3.740137 3.584095 2.536407 3.621031 3.662573 28 C 4.397403 4.719194 3.806082 4.763611 4.651693 29 C 4.696391 5.076715 4.348454 5.118536 5.091568 30 C 4.358237 4.386371 3.844265 4.417068 4.633862 31 C 3.668088 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464276 5.221887 6.638353 7.639451 33 H 1.080373 2.860419 3.598943 4.874862 5.922972 34 H 4.404462 2.664621 1.930536 2.481077 3.076192 35 H 4.909190 2.737900 2.163811 1.091708 2.153264 36 H 8.162327 5.770454 5.884722 4.952552 5.661423 37 H 8.609494 6.547604 6.810326 6.305190 7.047558 38 H 10.073444 8.327042 8.544647 8.268870 8.870004 39 H 8.619371 7.278104 6.937757 7.076263 7.229431 40 H 6.861575 5.149867 4.633787 4.619381 4.805031 41 H 4.036914 3.830741 2.733548 3.865121 3.816579 42 H 5.526403 6.123678 5.431264 6.168388 6.054332 43 H 4.998181 5.062707 4.689753 5.088636 5.344590 44 H 2.719626 1.089644 2.184942 2.812685 4.224805 45 H 3.297443 1.089273 2.176718 2.737935 4.183665 46 H 6.080930 4.222874 2.784297 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716477 1.399133 22 C 5.973035 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933610 3.763208 2.452062 2.418972 25 C 4.161134 3.753899 2.487174 3.717286 1.398358 26 C 3.869689 6.254429 5.761675 10.287683 6.766974 27 C 4.877199 7.243036 6.561267 10.529266 7.377180 28 C 6.126728 8.530429 7.909936 11.864808 8.754482 29 C 6.576020 8.989377 8.553698 12.909113 9.548791 30 C 5.870221 8.219313 7.962842 12.722167 9.092856 31 C 4.531565 6.861892 6.611890 11.478682 7.764396 32 H 6.787057 7.986899 7.085102 8.883203 7.166549 33 H 5.739711 7.646870 7.230627 11.274858 8.085930 34 H 2.439529 4.188752 3.174150 7.094001 3.779778 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742001 2.723896 4.581579 2.158339 38 H 6.858708 5.066055 4.644080 2.673056 3.401434 39 H 6.184581 5.870663 4.631904 2.673274 3.401518 40 H 3.784773 4.022197 2.686916 4.590046 2.148123 41 H 4.899598 7.145157 6.289965 9.773820 6.919525 42 H 7.639158 10.054635 9.629208 13.927025 10.618568 43 H 6.511067 8.775833 8.659599 13.610893 9.864585 44 H 3.387166 5.160350 5.010083 9.858251 6.122557 45 H 2.569935 3.956525 3.547399 8.105355 4.479160 46 H 2.769311 4.791200 4.198047 8.597448 5.102123 47 H 2.685090 4.464661 4.392281 9.448387 5.588363 48 H 3.436943 5.698698 5.407168 10.257783 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031458 9.070359 9.025224 7.924633 6.718097 27 C 8.701736 9.608528 9.365064 8.151010 7.068806 28 C 10.081836 10.989915 10.723911 9.488885 8.429764 29 C 10.838676 11.845709 11.705923 10.526263 9.386608 30 C 10.316425 11.422383 11.444663 10.359948 9.132584 31 C 8.962962 10.091715 10.173514 9.140084 7.882057 32 H 7.934972 8.373604 8.096567 7.338434 6.842594 33 H 9.088312 10.046651 10.107695 9.217885 8.169300 34 H 5.104256 5.995079 5.838662 4.726256 3.538403 35 H 6.797007 8.065398 8.393761 7.543021 6.170852 36 H 2.929261 4.246322 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.262991 9.055535 8.680465 7.413497 6.432193 42 H 11.915375 12.911661 12.743477 11.543379 10.425187 43 H 11.040871 12.198910 12.304745 11.266689 10.006832 44 H 7.076362 8.228539 8.539487 7.771637 6.543211 45 H 5.409808 6.502848 6.797612 6.086019 4.904853 46 H 6.455230 7.445010 7.325388 6.172421 4.940709 47 H 6.782785 7.941777 8.097646 7.136141 5.822014 48 H 7.837332 8.942450 8.944979 7.838093 6.554932 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611878 6.428124 7.187728 7.198962 33 H 3.166899 3.691616 4.096289 4.084725 3.606298 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094399 36 H 7.309001 8.318707 9.600883 10.029842 9.215973 37 H 8.331279 9.142054 10.507944 11.150885 10.504470 38 H 10.045635 10.629566 12.012711 12.838479 12.368666 39 H 8.148523 8.190920 9.476222 10.606152 10.581232 40 H 5.904568 6.138616 7.477494 8.484008 8.322423 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988579 4.921044 4.976232 4.040818 45 H 3.461033 4.488504 5.708019 6.129331 5.423662 46 H 3.319624 3.649004 4.727620 5.433277 5.217079 47 H 4.007772 4.724208 5.633686 5.956776 5.404697 48 H 2.671907 3.194780 3.927230 4.236240 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465145 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026268 4.983561 0.000000 35 H 2.828096 7.126636 4.779185 3.483166 0.000000 36 H 7.861208 8.798044 8.573852 5.229442 5.211595 37 H 9.129069 8.396107 9.261374 5.632017 6.806418 38 H 11.022559 9.126364 10.880943 7.017274 8.931434 39 H 9.437211 7.384830 9.494936 5.012463 8.081789 40 H 7.130491 6.481832 7.592162 2.756249 5.633052 41 H 3.363428 5.278295 4.255448 3.182955 4.521412 42 H 3.383810 7.965843 4.849063 6.933384 6.052601 43 H 2.132516 7.984637 4.102601 6.554029 4.562911 44 H 2.800510 5.158917 2.676928 3.644974 2.560708 45 H 4.099162 4.603032 3.783535 2.559549 3.028959 46 H 4.242052 7.415977 6.260372 2.653094 3.060131 47 H 4.428566 8.596703 6.840282 3.880980 2.513987 48 H 3.069156 7.887758 5.750836 3.754157 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708563 2.455896 0.000000 39 H 6.282728 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470143 0.000000 41 H 8.221106 8.814576 10.098939 7.350784 5.456040 42 H 11.091103 12.233135 13.909625 11.582245 9.502322 43 H 9.723654 11.145118 13.113331 11.540789 9.239030 44 H 6.056006 7.086932 9.032303 8.286558 6.107741 45 H 4.864988 5.513134 7.318625 6.655865 4.598848 46 H 5.798725 6.885350 8.468938 6.399729 4.062009 47 H 5.351599 6.963088 8.869834 7.555867 5.164817 48 H 6.691850 8.110825 9.929634 8.105746 5.719984 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975358 4.514479 0.000000 45 H 4.571327 7.187102 6.069812 1.770076 0.000000 46 H 3.490854 6.386945 6.050407 4.763256 4.411895 47 H 4.893535 6.869829 5.982836 4.908566 4.829302 48 H 3.558070 5.131256 4.544435 4.417567 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 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 3121.4451231352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000774 0.000000259 2 9 0.000000356 0.000001132 0.000000690 3 9 -0.000000408 0.000000393 -0.000000088 4 8 -0.000000183 -0.000000069 -0.000000075 5 7 0.000000658 -0.000000250 0.000000346 6 7 0.000000738 -0.000000575 0.000000242 7 7 0.000001140 -0.000000530 0.000000408 8 7 -0.000000271 0.000000007 -0.000000088 9 7 -0.000000530 -0.000002130 -0.000001226 10 6 0.000000977 -0.000000795 0.000000280 11 6 0.000000944 -0.000000078 0.000000554 12 6 0.000000430 0.000000125 0.000000392 13 6 0.000000102 0.000000453 0.000000199 14 6 -0.000000170 0.000000658 0.000000209 15 6 -0.000000637 0.000000837 -0.000000062 16 6 -0.000000193 0.000000465 0.000000078 17 6 -0.000000023 0.000000290 0.000000068 18 6 -0.000000156 -0.000000061 -0.000000121 19 6 -0.000000177 -0.000001930 -0.000000764 20 6 -0.000000207 -0.000000500 -0.000000387 21 6 -0.000000058 -0.000000693 -0.000000337 22 6 -0.000000243 -0.000001043 -0.000000482 23 6 -0.000000468 -0.000001306 -0.000000810 24 6 -0.000000520 -0.000001185 -0.000000970 25 6 -0.000000440 -0.000000766 -0.000000578 26 6 -0.000000037 0.000000541 0.000000244 27 6 -0.000000191 0.000000388 0.000000037 28 6 -0.000000194 0.000000577 0.000000095 29 6 -0.000000069 0.000000962 0.000000344 30 6 0.000000140 0.000001147 0.000000549 31 6 0.000000183 0.000000927 0.000000501 32 1 0.000001035 -0.000001162 0.000000159 33 1 0.000000962 0.000000186 0.000000647 34 1 -0.000000159 -0.000000121 -0.000000208 35 1 -0.000000029 0.000000982 0.000000373 36 1 -0.000000032 0.000000290 0.000000109 37 1 0.000000102 -0.000000466 -0.000000141 38 1 0.000000002 -0.000001221 -0.000000524 39 1 -0.000000650 -0.000001433 -0.000000963 40 1 -0.000000563 -0.000000665 -0.000000563 41 1 -0.000000312 0.000000084 -0.000000163 42 1 -0.000000087 0.000001109 0.000000401 43 1 0.000000256 0.000001446 0.000000752 44 1 0.000000705 0.000000464 0.000000613 45 1 0.000000555 0.000000064 0.000000306 46 1 -0.000000818 0.000000571 -0.000000267 47 1 -0.000000798 0.000001074 -0.000000054 48 1 -0.000000678 0.000001034 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002130 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 0.000000260 RMS 0.000000051 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 90 183 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00289 0.00343 0.00393 0.00456 0.00578 Eigenvalues --- 0.00875 0.01026 0.01275 0.01570 0.01661 Eigenvalues --- 0.01851 0.01968 0.02101 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02327 0.02350 0.02481 Eigenvalues --- 0.02523 0.02900 0.03181 0.03369 0.04405 Eigenvalues --- 0.04766 0.04837 0.05225 0.05439 0.05544 Eigenvalues --- 0.05612 0.05989 0.06663 0.07101 0.07376 Eigenvalues --- 0.07742 0.08412 0.08561 0.09594 0.12738 Eigenvalues --- 0.15357 0.15545 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16120 0.16242 0.17307 0.17927 Eigenvalues --- 0.18879 0.19408 0.21474 0.22024 0.22097 Eigenvalues --- 0.22707 0.23034 0.23218 0.23404 0.23739 Eigenvalues --- 0.24121 0.24510 0.24775 0.24997 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26699 0.26985 Eigenvalues --- 0.28309 0.29349 0.29483 0.30391 0.31141 Eigenvalues --- 0.33037 0.33442 0.33682 0.34530 0.34659 Eigenvalues --- 0.34700 0.34925 0.34984 0.35186 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35626 0.35722 Eigenvalues --- 0.35932 0.36009 0.36121 0.36223 0.37405 Eigenvalues --- 0.39131 0.40574 0.41129 0.42766 0.42978 Eigenvalues --- 0.43420 0.45233 0.45981 0.46114 0.46700 Eigenvalues --- 0.47197 0.47354 0.47460 0.47887 0.48118 Eigenvalues --- 0.48614 0.48794 0.50156 0.51445 0.52607 Eigenvalues --- 0.52971 0.53445 0.54456 0.55909 0.59959 Eigenvalues --- 0.65065 0.66700 1.31045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.44447439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89298952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11342 0.00000 0.00000 0.00001 0.00001 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00000 0.00001 0.00001 1.27260 D6 -0.83469 0.00000 0.00000 0.00001 0.00001 -0.83468 D7 -2.93360 -0.00000 0.00000 0.00001 0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 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-0.00000 0.00000 -0.00000 -0.00000 -3.14050 D30 0.92810 -0.00000 0.00000 -0.00000 -0.00000 0.92809 D31 3.04307 0.00000 0.00000 -0.00000 -0.00000 3.04306 D32 -1.12151 -0.00000 0.00000 -0.00000 -0.00000 -1.12152 D33 3.05368 -0.00000 0.00000 -0.00000 -0.00000 3.05367 D34 -1.11454 0.00000 0.00000 -0.00000 -0.00000 -1.11454 D35 1.00407 -0.00000 0.00000 -0.00000 -0.00000 1.00407 D36 -1.13925 -0.00000 0.00000 -0.00000 -0.00000 -1.13926 D37 0.97572 -0.00000 0.00000 -0.00000 -0.00000 0.97571 D38 3.09433 -0.00000 0.00000 -0.00000 -0.00000 3.09432 D39 -1.05559 -0.00000 0.00000 0.00000 0.00000 -1.05559 D40 1.07429 0.00000 0.00000 0.00000 0.00000 1.07429 D41 3.13975 -0.00000 0.00000 0.00000 0.00000 3.13975 D42 3.11829 -0.00000 0.00000 0.00000 0.00000 3.11829 D43 -1.03501 -0.00000 0.00000 0.00000 0.00000 -1.03501 D44 1.03044 -0.00000 0.00000 0.00000 0.00000 1.03045 D45 1.00805 -0.00000 0.00000 0.00000 0.00000 1.00805 D46 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D47 -1.07980 -0.00000 0.00000 0.00000 0.00000 -1.07980 D48 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D49 -3.13609 -0.00000 0.00000 -0.00000 -0.00000 -3.13609 D50 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 D51 -1.05844 0.00000 0.00000 -0.00000 -0.00000 -1.05844 D52 -2.10655 -0.00000 0.00000 -0.00000 -0.00000 -2.10655 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00383 -0.00000 0.00000 0.00000 0.00000 1.00383 D55 3.09783 -0.00000 0.00000 0.00000 0.00000 3.09783 D56 -1.09492 -0.00000 0.00000 0.00000 0.00000 -1.09492 D57 -1.14017 0.00000 0.00000 0.00000 0.00000 -1.14017 D58 0.95383 0.00000 0.00000 0.00000 0.00000 0.95383 D59 3.04427 0.00000 0.00000 0.00000 0.00000 3.04427 D60 3.08046 -0.00000 0.00000 0.00000 0.00000 3.08046 D61 -1.10873 -0.00000 0.00000 0.00000 0.00000 -1.10873 D62 0.98171 -0.00000 0.00000 0.00000 0.00000 0.98171 D63 2.38698 -0.00000 0.00000 -0.00004 -0.00004 2.38695 D64 -0.78602 -0.00000 0.00000 -0.00003 -0.00003 -0.78605 D65 -1.74326 -0.00000 0.00000 -0.00004 -0.00004 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D84 3.14064 -0.00000 0.00000 0.00000 0.00000 3.14064 D85 0.00657 -0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11770 -0.00000 0.00000 0.00000 0.00000 -3.11770 D88 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D89 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D90 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D91 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D92 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D95 -0.00348 0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D97 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13384 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D99 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00431 0.00000 0.00000 -0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01500 -0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000224 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.372063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926458 6.673988 2 9 0 -1.988322 10.819615 2.821632 3 9 0 2.368692 9.374721 -0.053923 4 8 0 1.084360 8.418115 4.470997 5 7 0 1.125695 11.198089 5.088915 6 7 0 2.144353 10.918949 5.933732 7 7 0 2.700493 12.625127 4.565930 8 7 0 -0.492537 7.381476 6.490039 9 7 0 3.769641 4.254581 11.989589 10 6 0 3.060434 11.797962 5.581523 11 6 0 1.478405 12.214610 4.284375 12 6 0 -0.101722 10.427984 5.116296 13 6 0 -0.055005 9.191335 4.180186 14 6 0 -1.351359 8.339596 4.374188 15 6 0 -1.369564 7.118393 3.444119 16 6 0 -1.478636 7.879729 5.803598 17 6 0 -2.193957 7.228458 8.034309 18 6 0 -0.874665 7.012503 7.765519 19 6 0 2.985513 4.722274 11.278225 20 6 0 0.120905 6.429460 8.682176 21 6 0 -0.114472 6.371073 10.060131 22 6 0 0.818274 5.809764 10.914036 23 6 0 2.013884 5.301516 10.396977 24 6 0 2.264306 5.361382 9.023450 25 6 0 1.322289 5.921870 8.177762 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179538 9.294249 1.966892 28 6 0 1.284296 9.733447 0.659015 29 6 0 0.321848 10.524088 0.058196 30 6 0 -0.789950 10.885366 0.808467 31 6 0 -0.892050 10.445696 2.114861 32 1 0 4.019551 11.849472 6.077668 33 1 0 0.822115 12.620305 3.528135 34 1 0 0.911357 7.972163 5.323312 35 1 0 -2.207658 8.975384 4.141058 36 1 0 -2.744232 7.002613 8.934907 37 1 0 -1.027513 6.781848 10.475325 38 1 0 0.628970 5.770625 11.980291 39 1 0 3.191474 4.967076 8.624163 40 1 0 1.510929 5.962868 7.112285 41 1 0 1.954259 8.676507 2.399711 42 1 0 0.442374 10.846406 -0.968793 43 1 0 -1.578162 11.502475 0.394369 44 1 0 -0.929904 11.080876 4.842123 45 1 0 -0.239438 10.104759 6.147352 46 1 0 -0.487764 6.499154 3.616988 47 1 0 -2.260838 6.514983 3.627513 48 1 0 -1.377745 7.428459 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482514 3.870519 5.596293 2.848120 0.000000 6 N 5.978586 5.174363 6.187648 3.085021 1.352516 7 N 7.666089 5.318593 5.658469 4.507754 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375884 9 N 9.341927 12.661170 13.161484 9.004164 10.140121 10 C 7.255831 5.836446 6.173237 4.069583 2.084640 11 C 6.630218 4.012956 5.261027 3.821449 1.343503 12 C 4.118026 2.996351 5.826103 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438906 3.849366 15 C 3.697665 3.803866 5.594808 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278414 17 C 1.718345 6.333301 9.531197 4.985964 5.954277 18 C 2.539999 6.338482 8.788807 4.082573 5.355818 19 C 8.187285 11.551215 12.265534 7.975712 9.148916 20 C 3.984752 7.620254 9.489285 4.755735 6.054829 21 C 4.699585 8.700386 10.838916 6.071738 7.039254 22 C 6.072198 9.922832 11.636531 6.956080 7.941070 23 C 6.758094 10.190826 11.222219 6.759767 7.983357 24 C 6.291535 9.291916 9.925548 5.608985 7.130508 25 C 4.977337 7.977229 8.987646 4.475260 6.117035 26 C 5.273793 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836242 3.613973 2.350146 4.948672 5.138928 30 C 6.924442 2.343768 3.605938 4.797342 4.699971 31 C 5.611080 1.356890 4.059933 3.683567 3.671838 32 H 8.044508 6.910637 6.815140 4.792802 3.126712 33 H 6.809622 3.411771 5.075121 4.314645 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241525 35 H 2.847755 2.278197 6.220958 3.355115 4.117050 36 H 2.453565 7.246588 10.609805 6.048823 6.882588 37 H 4.423286 8.706649 11.363198 6.571859 7.290604 38 H 6.768760 10.780702 12.682210 7.975342 8.786078 39 H 7.115192 9.734057 9.767983 5.796411 7.455934 40 H 4.919353 7.364947 7.983173 3.631336 5.625831 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360816 2.554630 4.506213 5.763783 5.426072 44 H 4.183489 2.295842 6.145159 3.359359 2.073677 45 H 3.538805 3.824922 6.766913 2.721650 2.044321 46 H 4.193412 4.642267 5.468438 2.623608 5.181681 47 H 3.433347 4.387888 6.569903 3.940016 5.961190 48 H 4.592858 3.471640 4.882129 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150342 11.239209 7.628151 0.000000 10 C 1.317543 1.358377 5.740588 9.923149 0.000000 11 C 2.200591 1.319582 5.666457 11.312919 2.087823 12 C 2.440103 3.603158 3.364686 10.017011 3.477428 13 C 3.301023 4.419558 2.966891 9.999312 4.297000 14 C 4.615760 5.900851 2.476367 10.045213 5.734272 15 C 5.743694 6.938872 3.180569 10.374869 6.789090 16 C 4.730733 6.443271 1.300711 8.885527 6.000419 17 C 6.070674 8.069035 2.302828 7.749366 7.382760 18 C 5.265950 7.383812 1.381671 6.857002 6.569282 19 C 8.226174 10.372619 6.488060 1.157424 9.084239 20 C 5.639485 7.872994 2.467409 5.383526 6.861173 21 C 6.543136 8.787688 3.729532 4.825835 7.719396 22 C 7.257112 9.502124 4.874449 3.505135 8.325953 23 C 7.175872 9.386576 5.086507 2.591364 8.153998 24 C 6.359819 8.533565 4.254308 3.505570 7.342360 25 C 5.539157 7.738115 2.876187 4.826946 6.655078 26 C 4.021788 4.375266 4.426475 11.336556 4.656873 27 C 4.393898 4.490329 5.187812 11.513528 4.782458 28 C 5.474281 5.062748 6.533739 12.828749 5.625653 29 C 6.164362 5.512892 7.204709 13.912301 6.295216 30 C 5.905896 5.415579 6.681763 13.775872 6.200028 31 C 4.901785 4.864569 5.356421 12.552750 5.428490 32 H 2.098323 2.151024 6.363330 9.627857 1.081073 33 H 3.229524 2.146008 6.160074 12.258444 3.146860 34 H 3.252144 5.042292 1.918614 8.150426 4.395674 35 H 5.092261 6.131157 3.316609 10.936797 6.147738 36 H 6.945718 8.963574 3.345303 7.701513 8.242251 37 H 6.913928 9.108396 4.065496 5.629633 8.113077 38 H 8.084707 10.307674 5.830565 3.487448 9.120583 39 H 6.615109 8.680787 4.894461 3.488268 7.479026 40 H 5.133513 7.230814 2.532491 5.639868 6.228364 41 H 4.189749 4.565192 4.939099 10.715167 4.592498 42 H 7.109631 6.236675 8.277316 14.914507 7.118029 43 H 6.699415 6.080227 7.437635 14.682646 6.964944 44 H 3.266326 3.954842 4.073386 10.943961 4.121131 45 H 2.528042 4.182863 2.756404 9.188527 3.751833 46 H 5.641803 6.970869 3.005485 9.657332 6.672816 47 H 6.642234 7.926493 3.474443 10.554639 7.748804 48 H 6.090220 6.952533 4.187048 11.338850 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976891 2.526362 1.506948 2.481668 17 C 7.239472 4.809284 4.825170 3.916770 4.664932 18 C 6.687093 4.391051 4.274783 3.672811 4.350936 19 C 10.359557 8.947375 8.921851 8.919597 9.278001 20 C 7.392659 5.362206 5.284582 4.937098 5.489387 21 C 8.369201 6.395326 6.521593 6.142875 6.775350 22 C 9.241765 7.469146 7.585669 7.340093 7.892959 23 C 9.243457 7.657810 7.619678 7.538486 7.942985 24 C 8.369181 6.821612 6.595828 6.599881 6.886293 25 C 7.401446 5.630758 5.344806 5.240321 5.575403 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740128 3.584094 2.536407 3.621032 3.662577 28 C 4.397395 4.719193 3.806082 4.763613 4.651697 29 C 4.696389 5.076714 4.348454 5.118536 5.091572 30 C 4.358240 4.386371 3.844265 4.417068 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638354 7.639453 33 H 1.080373 2.860420 3.598936 4.874860 5.922968 34 H 4.404462 2.664628 1.930538 2.481074 3.076181 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162292 5.770426 5.884711 4.952553 5.661438 37 H 8.609436 6.547563 6.810299 6.305182 7.047561 38 H 10.073410 8.327024 8.544631 8.268864 8.869997 39 H 8.619461 7.278172 6.937790 7.076264 7.229391 40 H 6.861662 5.149939 4.633827 4.619383 4.804989 41 H 4.036901 3.830740 2.733548 3.865123 3.816583 42 H 5.526401 6.123677 5.431264 6.168388 6.054336 43 H 4.998188 5.062707 4.689753 5.088635 5.344592 44 H 2.719630 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080926 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766973 27 C 4.877199 7.243032 6.561265 10.529265 7.377178 28 C 6.126729 8.530427 7.909934 11.864806 8.754480 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219307 7.962840 12.722172 9.092856 31 C 4.531562 6.861884 6.611888 11.478690 7.764397 32 H 6.787049 7.986858 7.085088 8.883242 7.166549 33 H 5.739708 7.646850 7.230625 11.274888 8.085938 34 H 2.439526 4.188744 3.174145 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148122 41 H 4.899599 7.145155 6.289962 9.773816 6.919521 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775826 8.659597 13.610900 9.864586 44 H 3.387164 5.160330 5.010085 9.858282 6.122571 45 H 2.569929 3.956496 3.547397 8.105389 4.479174 46 H 2.769311 4.791211 4.198039 8.597414 5.102104 47 H 2.685092 4.464680 4.392277 9.448355 5.588348 48 H 3.436944 5.698708 5.407163 10.257757 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070349 9.025227 7.924650 6.718114 27 C 8.701720 9.608513 9.365062 8.151023 7.068820 28 C 10.081820 10.989901 10.723909 9.488896 8.429776 29 C 10.838663 11.845697 11.705923 10.526274 9.386620 30 C 10.316414 11.422374 11.444666 10.359962 9.132598 31 C 8.962952 10.091708 10.173520 9.140101 7.882073 32 H 7.934924 8.373572 8.096596 7.338517 6.842666 33 H 9.088293 10.046642 10.107719 9.217937 8.169347 34 H 5.104240 5.995067 5.838664 4.726274 3.538424 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055518 8.680460 7.413508 6.432207 42 H 11.915362 12.911649 12.743476 11.543390 10.425199 43 H 11.040862 12.198904 12.304750 11.266704 10.006847 44 H 7.076353 8.228540 8.539514 7.771684 6.543256 45 H 5.409794 6.502847 6.797641 6.086074 4.904908 46 H 6.455219 7.444992 7.325356 6.172378 4.940669 47 H 6.782785 7.941768 8.097617 7.136096 5.821971 48 H 7.837325 8.942437 8.944955 7.838062 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625058 5.611891 6.428140 7.187745 7.198977 33 H 3.166888 3.691596 4.096268 4.084711 3.606294 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094397 36 H 7.308993 8.318702 9.600879 10.029837 9.215965 37 H 8.331253 9.142027 10.507918 11.150861 10.504448 38 H 10.045618 10.629544 12.012689 12.838461 12.368652 39 H 8.148551 8.190944 9.476244 10.606174 10.581257 40 H 5.904600 6.138647 7.477521 8.484033 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649009 4.727626 5.433283 5.217083 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194783 3.927234 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026276 4.983558 0.000000 35 H 2.828094 7.126638 4.779189 3.483165 0.000000 36 H 7.861198 8.797990 8.573825 5.229434 5.211596 37 H 9.129047 8.396015 9.261326 5.631989 6.806415 38 H 11.022545 9.126301 10.880917 7.017255 8.931434 39 H 9.437239 7.384966 9.495013 5.012494 8.081794 40 H 7.130520 6.481954 7.592237 2.756297 5.633057 41 H 3.363428 5.278305 4.255424 3.182953 4.521413 42 H 3.383810 7.965861 4.849049 6.933383 6.052600 43 H 2.132515 7.984653 4.102604 6.554029 4.562908 44 H 2.800509 5.158916 2.676934 3.644981 2.560711 45 H 4.099161 4.603028 3.783538 2.559558 3.028959 46 H 4.242055 7.415979 6.260365 2.653081 3.060131 47 H 4.428567 8.596704 6.840280 3.880970 2.513987 48 H 3.069158 7.887764 5.750832 3.754147 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814547 10.098913 7.350809 5.456073 42 H 11.091099 12.233112 13.909606 11.582266 9.502346 43 H 9.723645 11.145098 13.113318 11.540814 9.239054 44 H 6.055980 7.086898 9.032291 8.286624 6.107807 45 H 4.864953 5.513089 7.318608 6.655940 4.598928 46 H 5.798740 6.885349 8.468925 6.399677 4.061955 47 H 5.351625 6.963105 8.869834 7.555808 5.164755 48 H 6.691865 8.110827 9.929626 8.105707 5.719947 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490860 6.386951 6.050410 4.763258 4.411893 47 H 4.893539 6.869833 5.982838 4.908568 4.829300 48 H 3.558072 5.131260 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450908306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000005 0.000017 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1221 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000307 0.000000746 0.000000377 2 9 0.000000385 0.000001147 0.000000666 3 9 -0.000000387 0.000000369 -0.000000100 4 8 -0.000000061 -0.000000029 -0.000000163 5 7 0.000000903 -0.000000069 0.000000458 6 7 0.000000625 -0.000000582 0.000000089 7 7 0.000001125 -0.000000439 0.000000489 8 7 -0.000000276 0.000000136 0.000000003 9 7 -0.000000495 -0.000002117 -0.000001181 10 6 0.000000975 -0.000000907 0.000000232 11 6 0.000000780 -0.000000337 0.000000558 12 6 0.000000688 0.000000323 0.000000403 13 6 -0.000000092 0.000000222 0.000000156 14 6 -0.000000201 0.000000728 0.000000021 15 6 -0.000000659 0.000000875 -0.000000030 16 6 0.000000299 0.000000291 0.000000338 17 6 -0.000000113 0.000000225 0.000000097 18 6 -0.000000058 0.000000052 -0.000000482 19 6 -0.000000416 -0.000001814 -0.000000995 20 6 -0.000000277 -0.000000529 -0.000000256 21 6 -0.000000136 -0.000000669 -0.000000380 22 6 -0.000000169 -0.000001134 -0.000000562 23 6 -0.000000262 -0.000001390 -0.000000812 24 6 -0.000000449 -0.000001170 -0.000000703 25 6 -0.000000468 -0.000000730 -0.000000596 26 6 0.000000044 0.000000586 0.000000225 27 6 -0.000000117 0.000000342 -0.000000022 28 6 -0.000000300 0.000000596 0.000000131 29 6 -0.000000040 0.000000952 0.000000383 30 6 0.000000169 0.000001142 0.000000536 31 6 0.000000047 0.000001022 0.000000454 32 1 0.000001062 -0.000001184 0.000000151 33 1 0.000000951 0.000000240 0.000000660 34 1 -0.000000234 -0.000000193 -0.000000086 35 1 -0.000000039 0.000000993 0.000000381 36 1 -0.000000050 0.000000268 0.000000084 37 1 0.000000086 -0.000000549 -0.000000149 38 1 -0.000000059 -0.000001280 -0.000000482 39 1 -0.000000642 -0.000001341 -0.000000968 40 1 -0.000000524 -0.000000595 -0.000000591 41 1 -0.000000326 0.000000056 -0.000000167 42 1 -0.000000090 0.000001105 0.000000404 43 1 0.000000278 0.000001455 0.000000763 44 1 0.000000612 0.000000481 0.000000573 45 1 0.000000504 0.000000015 0.000000385 46 1 -0.000000788 0.000000559 -0.000000246 47 1 -0.000000810 0.000001081 -0.000000039 48 1 -0.000000684 0.000001049 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 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 0.000000394 RMS 0.000000082 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.14D-11 DEPred=-2.37D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00289 0.00343 0.00393 0.00456 0.00578 Eigenvalues --- 0.00875 0.01026 0.01275 0.01570 0.01661 Eigenvalues --- 0.01851 0.01968 0.02101 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02327 0.02350 0.02481 Eigenvalues --- 0.02523 0.02900 0.03181 0.03369 0.04405 Eigenvalues --- 0.04766 0.04837 0.05225 0.05439 0.05544 Eigenvalues --- 0.05612 0.05989 0.06663 0.07101 0.07376 Eigenvalues --- 0.07742 0.08412 0.08561 0.09594 0.12738 Eigenvalues --- 0.15357 0.15545 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16120 0.16242 0.17307 0.17927 Eigenvalues --- 0.18879 0.19408 0.21474 0.22024 0.22097 Eigenvalues --- 0.22707 0.23034 0.23218 0.23404 0.23739 Eigenvalues --- 0.24121 0.24510 0.24775 0.24997 0.25031 Eigenvalues --- 0.25081 0.25324 0.25799 0.26699 0.26985 Eigenvalues --- 0.28309 0.29349 0.29483 0.30391 0.31141 Eigenvalues --- 0.33037 0.33442 0.33682 0.34530 0.34659 Eigenvalues --- 0.34700 0.34925 0.34984 0.35186 0.35488 Eigenvalues --- 0.35537 0.35572 0.35601 0.35626 0.35722 Eigenvalues --- 0.35932 0.36009 0.36121 0.36223 0.37405 Eigenvalues --- 0.39131 0.40574 0.41129 0.42766 0.42978 Eigenvalues --- 0.43420 0.45233 0.45981 0.46114 0.46700 Eigenvalues --- 0.47197 0.47354 0.47460 0.47887 0.48118 Eigenvalues --- 0.48614 0.48794 0.50156 0.51445 0.52607 Eigenvalues --- 0.52971 0.53445 0.54456 0.55909 0.59959 Eigenvalues --- 0.65065 0.66700 1.31045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.67082876D-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= 2.89298957D-03 Quartic linear search produced a step of -0.22615. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 -0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 -0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A71 2.10073 0.00000 -0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 -0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 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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=-1.263963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926458 6.673988 2 9 0 -1.988322 10.819622 2.821635 3 9 0 2.368681 9.374717 -0.053930 4 8 0 1.084361 8.418118 4.470995 5 7 0 1.125700 11.198088 5.088915 6 7 0 2.144355 10.918946 5.933735 7 7 0 2.700505 12.625115 4.565926 8 7 0 -0.492536 7.381478 6.490040 9 7 0 3.769640 4.254589 11.989594 10 6 0 3.060441 11.797953 5.581522 11 6 0 1.478415 12.214603 4.284371 12 6 0 -0.101720 10.427987 5.116296 13 6 0 -0.055006 9.191338 4.180185 14 6 0 -1.351358 8.339597 4.374189 15 6 0 -1.369559 7.118392 3.444122 16 6 0 -1.478635 7.879732 5.803600 17 6 0 -2.193958 7.228454 8.034307 18 6 0 -0.874666 7.012502 7.765519 19 6 0 2.985512 4.722279 11.278229 20 6 0 0.120904 6.429459 8.682176 21 6 0 -0.114482 6.371058 10.060130 22 6 0 0.818264 5.809750 10.914035 23 6 0 2.013883 5.301519 10.396980 24 6 0 2.264313 5.361400 9.023455 25 6 0 1.322296 5.921886 8.177766 26 6 0 0.070370 9.649151 2.730453 27 6 0 1.179532 9.294248 1.966888 28 6 0 1.284288 9.733445 0.659011 29 6 0 0.321841 10.524089 0.058194 30 6 0 -0.789955 10.885370 0.808468 31 6 0 -0.892053 10.445701 2.114862 32 1 0 4.019558 11.849459 6.077667 33 1 0 0.822127 12.620298 3.528128 34 1 0 0.911357 7.972163 5.323309 35 1 0 -2.207659 8.975383 4.141057 36 1 0 -2.744235 7.002608 8.934904 37 1 0 -1.027530 6.781819 10.475321 38 1 0 0.628953 5.770599 11.980288 39 1 0 3.191488 4.967108 8.624171 40 1 0 1.510943 5.962895 7.112291 41 1 0 1.954253 8.676504 2.399705 42 1 0 0.442364 10.846406 -0.968795 43 1 0 -1.578166 11.502481 0.394371 44 1 0 -0.929901 11.080881 4.842124 45 1 0 -0.239437 10.104761 6.147351 46 1 0 -0.487758 6.499155 3.616994 47 1 0 -2.260833 6.514982 3.627515 48 1 0 -1.377738 7.428457 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715012 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482516 3.870520 5.596298 2.848116 0.000000 6 N 5.978586 5.174364 6.187657 3.085018 1.352515 7 N 7.666091 5.318595 5.658469 4.507744 2.188592 8 N 2.551343 5.245512 7.415060 2.763651 4.375883 9 N 9.341927 12.661171 13.161492 9.004167 10.140117 10 C 7.255832 5.836447 6.173243 4.069576 2.084640 11 C 6.630221 4.012958 5.261025 3.821440 1.343503 12 C 4.118029 2.996350 5.826106 2.421316 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994440 5.875236 2.438906 3.849366 15 C 3.697664 3.803874 5.594802 2.960655 5.057230 16 C 1.734487 4.218394 7.165715 2.938476 4.278413 17 C 1.718345 6.333302 9.531197 4.985967 5.954280 18 C 2.539999 6.338484 8.788808 4.082576 5.355819 19 C 8.187285 11.551216 12.265541 7.975716 9.148913 20 C 3.984752 7.620256 9.489289 4.755739 6.054829 21 C 4.699584 8.700391 10.838924 6.071746 7.039264 22 C 6.072197 9.922836 11.636539 6.956088 7.941079 23 C 6.758094 10.190827 11.222226 6.759771 7.983355 24 C 6.291536 9.291914 9.925549 5.608984 7.130496 25 C 4.977338 7.977227 8.987646 4.475258 6.117022 26 C 5.273793 2.369921 3.620821 2.360742 3.012519 27 C 6.427624 3.618378 2.346115 2.654659 3.657124 28 C 7.590384 4.070221 1.346432 4.037485 4.668445 29 C 7.836240 3.613973 2.350146 4.948673 5.138932 30 C 6.924441 2.343768 3.605938 4.797343 4.699974 31 C 5.611079 1.356890 4.059933 3.683567 3.671839 32 H 8.044508 6.910638 6.815147 4.792795 3.126712 33 H 6.809627 3.411772 5.075113 4.314636 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241523 35 H 2.847755 2.278201 6.220954 3.355115 4.117054 36 H 2.453565 7.246589 10.609805 6.048826 6.882593 37 H 4.423284 8.706657 11.363208 6.571871 7.290624 38 H 6.768758 10.780709 12.682221 7.975352 8.786092 39 H 7.115194 9.734052 9.767982 5.796406 7.455912 40 H 4.919356 7.364942 7.983168 3.631327 5.625807 41 H 6.569712 4.507202 2.584488 2.261353 3.778457 42 H 8.867833 4.502923 2.591051 5.991666 6.106266 43 H 7.360816 2.554630 4.506213 5.763784 5.426075 44 H 4.183494 2.295841 6.145160 3.359359 2.073677 45 H 3.538807 3.824920 6.766915 2.721649 2.044321 46 H 4.193410 4.642275 5.468435 2.623603 5.181676 47 H 3.433347 4.387896 6.569895 3.940013 5.961189 48 H 4.592859 3.471651 4.882119 3.367352 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433775 0.000000 9 N 9.150336 11.239200 7.628150 0.000000 10 C 1.317543 1.358377 5.740583 9.923139 0.000000 11 C 2.200591 1.319582 5.666455 11.312913 2.087823 12 C 2.440102 3.603158 3.364688 10.017010 3.477428 13 C 3.301023 4.419554 2.966893 9.999314 4.296998 14 C 4.615759 5.900849 2.476367 10.045213 5.734269 15 C 5.743690 6.938866 3.180566 10.374866 6.789084 16 C 4.730731 6.443269 1.300710 8.885526 6.000415 17 C 6.070675 8.069039 2.302828 7.749366 7.382762 18 C 5.265950 7.383811 1.381671 6.857002 6.569281 19 C 8.226169 10.372611 6.488060 1.157424 9.084230 20 C 5.639484 7.872992 2.467409 5.383526 6.861170 21 C 6.543146 8.787699 3.729533 4.825835 7.719407 22 C 7.257121 9.502133 4.874450 3.505135 8.325961 23 C 7.175867 9.386570 5.086507 2.591364 8.153991 24 C 6.359802 8.533545 4.254307 3.505570 7.342338 25 C 5.539140 7.738096 2.876186 4.826946 6.655058 26 C 4.021791 4.375264 4.426476 11.336560 4.656873 27 C 4.393905 4.490326 5.187813 11.513534 4.782461 28 C 5.474289 5.062747 6.533740 12.828755 5.625658 29 C 6.164369 5.512894 7.204710 13.912306 6.295221 30 C 5.905900 5.415581 6.681764 13.775875 6.200032 31 C 4.901787 4.864569 5.356422 12.552752 5.428492 32 H 2.098323 2.151024 6.363324 9.627845 1.081073 33 H 3.229524 2.146008 6.160073 12.258439 3.146860 34 H 3.252143 5.042285 1.918615 8.150429 4.395668 35 H 5.092264 6.131161 3.316610 10.936798 6.147741 36 H 6.945721 8.963579 3.345303 7.701514 8.242255 37 H 6.913948 9.108419 4.065498 5.629632 8.113099 38 H 8.084722 10.307691 5.830566 3.487447 9.120600 39 H 6.615082 8.680754 4.894459 3.488268 7.478992 40 H 5.133483 7.230782 2.532489 5.639868 6.228330 41 H 4.189756 4.565188 4.939100 10.715173 4.592500 42 H 7.109638 6.236677 8.277317 14.914512 7.118035 43 H 6.699419 6.080230 7.437636 14.682648 6.964949 44 H 3.266326 3.954844 4.073389 10.943961 4.121132 45 H 2.528041 4.182864 2.756405 9.188526 3.751833 46 H 5.641796 6.970859 3.005480 9.657326 6.672806 47 H 6.642230 7.926488 3.474440 10.554636 7.748798 48 H 6.090217 6.952527 4.187046 11.338846 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898163 3.918800 2.562605 1.535154 0.000000 16 C 5.462902 2.976891 2.526362 1.506948 2.481667 17 C 7.239476 4.809288 4.825172 3.916769 4.664928 18 C 6.687094 4.391055 4.274785 3.672811 4.350932 19 C 10.359551 8.947375 8.921853 8.919597 9.277998 20 C 7.392659 5.362209 5.284585 4.937098 5.489383 21 C 8.369213 6.395336 6.521600 6.142877 6.775344 22 C 9.241774 7.469154 7.585676 7.340094 7.892954 23 C 9.243454 7.657811 7.619680 7.538487 7.942981 24 C 8.369166 6.821606 6.595827 6.599880 6.886291 25 C 7.401431 5.630752 5.344804 5.240320 5.575401 26 C 3.313426 2.515640 1.525462 2.537342 2.997908 27 C 3.740124 3.584096 2.536407 3.621030 3.662572 28 C 4.397393 4.719195 3.806082 4.763611 4.651693 29 C 4.696389 5.076715 4.348454 5.118536 5.091572 30 C 4.358241 4.386371 3.844265 4.417069 4.633868 31 C 3.668092 3.103796 2.557271 3.122690 3.614682 32 H 3.131557 4.464275 5.221888 6.638351 7.639446 33 H 1.080373 2.860420 3.598932 4.874860 5.922965 34 H 4.404457 2.664629 1.930538 2.481071 3.076174 35 H 4.909198 2.737906 2.163812 1.091708 2.153264 36 H 8.162299 5.770431 5.884713 4.952552 5.661434 37 H 8.609458 6.547580 6.810310 6.305185 7.047555 38 H 10.073426 8.327036 8.544639 8.268865 8.869991 39 H 8.619435 7.278159 6.937784 7.076262 7.229390 40 H 6.861635 5.149924 4.633819 4.619381 4.804990 41 H 4.036896 3.830742 2.733548 3.865120 3.816574 42 H 5.526402 6.123679 5.431264 6.168387 6.054336 43 H 4.998190 5.062707 4.689753 5.088637 5.344598 44 H 2.719632 1.089644 2.184943 2.812690 4.224811 45 H 3.297445 1.089273 2.176717 2.737933 4.183662 46 H 6.080918 4.222872 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511979 2.171149 1.091836 48 H 5.884178 4.244414 2.834412 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763208 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761675 10.287691 6.766976 27 C 4.877199 7.243032 6.561266 10.529271 7.377181 28 C 6.126728 8.530426 7.909935 11.864812 8.754483 29 C 6.576019 8.989373 8.553697 12.909118 9.548792 30 C 5.870220 8.219307 7.962841 12.722175 9.092859 31 C 4.531563 6.861885 6.611890 11.478692 7.764399 32 H 6.787044 7.986859 7.085085 8.883231 7.166545 33 H 5.739708 7.646856 7.230627 11.274884 8.085939 34 H 2.439525 4.188746 3.174148 7.094008 3.779780 35 H 2.120372 4.267241 4.332032 9.797814 5.703130 36 H 3.489435 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742004 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022194 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289964 9.773822 6.919525 42 H 7.639157 10.054632 9.629207 13.927029 10.618569 43 H 6.511065 8.775826 8.659598 13.610902 9.864588 44 H 3.387167 5.160336 5.010089 9.858282 6.122574 45 H 2.569929 3.956501 3.547400 8.105388 4.479177 46 H 2.769309 4.791206 4.198033 8.597408 5.102097 47 H 2.685092 4.464676 4.392273 9.448351 5.588343 48 H 3.436944 5.698705 5.407159 10.257753 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070356 9.025230 7.924649 6.718113 27 C 8.701728 9.608522 9.365067 8.151023 7.068820 28 C 10.081827 10.989909 10.723914 9.488897 8.429775 29 C 10.838670 11.845705 11.705927 10.526275 9.386620 30 C 10.316420 11.422381 11.444670 10.359962 9.132597 31 C 8.962958 10.091714 10.173522 9.140100 7.882072 32 H 7.934934 8.373579 8.096587 7.338492 6.842643 33 H 9.088305 10.046652 10.107717 9.217924 8.169335 34 H 5.104248 5.995074 5.838668 4.726273 3.538422 35 H 6.797009 8.065401 8.393764 7.543025 6.170855 36 H 2.929264 4.246325 5.260329 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082823 41 H 8.262981 9.055527 8.680466 7.413509 6.432207 42 H 11.915368 12.911656 12.743480 11.543390 10.425198 43 H 11.040868 12.198910 12.304752 11.266704 10.006845 44 H 7.076364 8.228549 8.539515 7.771679 6.543251 45 H 5.409805 6.502856 6.797642 6.086067 4.904900 46 H 6.455210 7.444984 7.325350 6.172375 4.940666 47 H 6.782777 7.941761 8.097613 7.136096 5.821972 48 H 7.837320 8.942433 8.944951 7.838059 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625058 5.611894 6.428145 7.187751 7.198982 33 H 3.166882 3.691588 4.096260 4.084706 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037543 4.989288 5.046447 4.094396 36 H 7.308994 8.318703 9.600879 10.029837 9.215965 37 H 8.331264 9.142038 10.507928 11.150871 10.504457 38 H 10.045627 10.629554 12.012699 12.838470 12.368660 39 H 8.148546 8.190941 9.476242 10.606171 10.581253 40 H 5.904594 6.138641 7.477516 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040816 45 H 3.461033 4.488505 5.708020 6.129331 5.423661 46 H 3.319629 3.649007 4.727626 5.433286 5.217089 47 H 4.007772 4.724205 5.633685 5.956777 5.404702 48 H 2.671907 3.194775 3.927227 4.236243 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026270 4.983552 0.000000 35 H 2.828095 7.126640 4.779194 3.483164 0.000000 36 H 7.861199 8.797992 8.573833 5.229437 5.211596 37 H 9.129056 8.396037 9.261348 5.632000 6.806419 38 H 11.022553 9.126318 10.880933 7.017265 8.931437 39 H 9.437235 7.384926 9.494990 5.012489 8.081793 40 H 7.130514 6.481916 7.592213 2.756287 5.633055 41 H 3.363428 5.278308 4.255416 3.182953 4.521409 42 H 3.383810 7.965868 4.849045 6.933383 6.052597 43 H 2.132515 7.984657 4.102604 6.554029 4.562909 44 H 2.800508 5.158917 2.676937 3.644982 2.560719 45 H 4.099161 4.603028 3.783540 2.559560 3.028962 46 H 4.242061 7.415967 6.260359 2.653071 3.060131 47 H 4.428570 8.596697 6.840278 3.880964 2.513986 48 H 3.069164 7.887757 5.750829 3.754139 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317048 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814558 10.098925 7.350806 5.456067 42 H 11.091098 12.233121 13.909615 11.582264 9.502341 43 H 9.723645 11.145107 13.113326 11.540810 9.239050 44 H 6.055986 7.086916 9.032304 8.286612 6.107794 45 H 4.864959 5.513108 7.318621 6.655927 4.598912 46 H 5.798734 6.885340 8.468916 6.399675 4.061955 47 H 5.351620 6.963095 8.869824 7.555811 5.164760 48 H 6.691862 8.110822 9.929620 8.105704 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479373 5.975355 4.514477 0.000000 45 H 4.571329 7.187102 6.069810 1.770076 0.000000 46 H 3.490854 6.386954 6.050418 4.763260 4.411889 47 H 4.893530 6.869831 5.982842 4.908573 4.829299 48 H 3.558059 5.131260 4.544447 4.417575 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451260851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000017 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 4.46D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000033 0.000000627 0.000000153 2 9 0.000000336 0.000001124 0.000000702 3 9 -0.000000408 0.000000397 -0.000000086 4 8 -0.000000246 -0.000000184 -0.000000038 5 7 0.000000644 -0.000000202 0.000000370 6 7 0.000000826 -0.000000648 0.000000217 7 7 0.000001086 -0.000000560 0.000000403 8 7 -0.000000275 0.000000105 -0.000000094 9 7 -0.000000430 -0.000002192 -0.000001138 10 6 0.000000968 -0.000000773 0.000000309 11 6 0.000000962 0.000000019 0.000000502 12 6 0.000000402 0.000000074 0.000000371 13 6 0.000000138 0.000000406 0.000000129 14 6 -0.000000182 0.000000648 0.000000176 15 6 -0.000000721 0.000000794 -0.000000094 16 6 -0.000000307 0.000000555 -0.000000104 17 6 0.000000058 0.000000383 0.000000112 18 6 -0.000000198 -0.000000184 0.000000076 19 6 -0.000000430 -0.000001776 -0.000000982 20 6 -0.000000187 -0.000000478 -0.000000432 21 6 -0.000000057 -0.000000793 -0.000000332 22 6 -0.000000106 -0.000001076 -0.000000499 23 6 -0.000000429 -0.000001338 -0.000000754 24 6 -0.000000532 -0.000001222 -0.000000842 25 6 -0.000000433 -0.000000670 -0.000000522 26 6 0.000000006 0.000000560 0.000000265 27 6 -0.000000257 0.000000390 0.000000084 28 6 -0.000000167 0.000000560 0.000000085 29 6 -0.000000073 0.000000967 0.000000337 30 6 0.000000114 0.000001150 0.000000556 31 6 0.000000258 0.000000890 0.000000528 32 1 0.000001021 -0.000001164 0.000000157 33 1 0.000000963 0.000000178 0.000000689 34 1 -0.000000054 -0.000000042 -0.000000211 35 1 0.000000034 0.000001059 0.000000447 36 1 -0.000000013 0.000000297 0.000000106 37 1 0.000000085 -0.000000453 -0.000000140 38 1 0.000000004 -0.000001218 -0.000000562 39 1 -0.000000669 -0.000001425 -0.000000962 40 1 -0.000000571 -0.000000677 -0.000000590 41 1 -0.000000303 0.000000082 -0.000000164 42 1 -0.000000085 0.000001110 0.000000397 43 1 0.000000259 0.000001453 0.000000747 44 1 0.000000711 0.000000450 0.000000594 45 1 0.000000550 0.000000108 0.000000336 46 1 -0.000000834 0.000000578 -0.000000284 47 1 -0.000000805 0.000001073 -0.000000049 48 1 -0.000000685 0.000001037 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 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 0.000000269 RMS 0.000000058 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 90 185 DE= 1.50D-11 DEPred=-1.26D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00290 0.00350 0.00393 0.00457 0.00590 Eigenvalues --- 0.00875 0.01027 0.01276 0.01578 0.01661 Eigenvalues --- 0.01851 0.01968 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02238 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02329 0.02350 0.02482 Eigenvalues --- 0.02523 0.02902 0.03180 0.03369 0.04403 Eigenvalues --- 0.04771 0.04838 0.05226 0.05437 0.05544 Eigenvalues --- 0.05612 0.05988 0.06662 0.07100 0.07370 Eigenvalues --- 0.07742 0.08406 0.08558 0.09594 0.12738 Eigenvalues --- 0.15358 0.15538 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16118 0.16243 0.17303 0.17924 Eigenvalues --- 0.18881 0.19405 0.21488 0.22024 0.22095 Eigenvalues --- 0.22722 0.23039 0.23218 0.23403 0.23739 Eigenvalues --- 0.24121 0.24518 0.24782 0.24995 0.25028 Eigenvalues --- 0.25084 0.25324 0.25799 0.26694 0.26995 Eigenvalues --- 0.28301 0.29336 0.29483 0.30393 0.31129 Eigenvalues --- 0.33042 0.33425 0.33681 0.34532 0.34659 Eigenvalues --- 0.34700 0.34919 0.34984 0.35187 0.35489 Eigenvalues --- 0.35537 0.35572 0.35602 0.35625 0.35722 Eigenvalues --- 0.35929 0.36010 0.36120 0.36222 0.37404 Eigenvalues --- 0.39137 0.40577 0.41130 0.42760 0.42974 Eigenvalues --- 0.43418 0.45233 0.45989 0.46114 0.46699 Eigenvalues --- 0.47216 0.47352 0.47464 0.47884 0.48120 Eigenvalues --- 0.48614 0.48794 0.50153 0.51455 0.52588 Eigenvalues --- 0.52962 0.53451 0.54472 0.55908 0.59959 Eigenvalues --- 0.65022 0.66698 1.31037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.62717671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.90333556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.414573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926463 6.673990 2 9 0 -1.988322 10.819612 2.821630 3 9 0 2.368695 9.374723 -0.053922 4 8 0 1.084361 8.418116 4.470998 5 7 0 1.125693 11.198091 5.088915 6 7 0 2.144349 10.918953 5.933734 7 7 0 2.700489 12.625131 4.565932 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769640 4.254574 11.989586 10 6 0 3.060430 11.797967 5.581525 11 6 0 1.478402 12.214611 4.284375 12 6 0 -0.101724 10.427984 5.116296 13 6 0 -0.055005 9.191335 4.180186 14 6 0 -1.351358 8.339594 4.374187 15 6 0 -1.369561 7.118391 3.444119 16 6 0 -1.478635 7.879729 5.803598 17 6 0 -2.193955 7.228463 8.034311 18 6 0 -0.874665 7.012505 7.765520 19 6 0 2.985512 4.722269 11.278223 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114468 6.371079 10.060132 22 6 0 0.818278 5.809768 10.914036 23 6 0 2.013884 5.301513 10.396976 24 6 0 2.264302 5.361373 9.023448 25 6 0 1.322286 5.921863 8.177761 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179540 9.294250 1.966893 28 6 0 1.284298 9.733448 0.659016 29 6 0 0.321849 10.524087 0.058196 30 6 0 -0.789950 10.885364 0.808466 31 6 0 -0.892050 10.445695 2.114860 32 1 0 4.019546 11.849478 6.077671 33 1 0 0.822112 12.620306 3.528134 34 1 0 0.911358 7.972163 5.323312 35 1 0 -2.207658 8.975382 4.141056 36 1 0 -2.744230 7.002621 8.934910 37 1 0 -1.027506 6.781860 10.475326 38 1 0 0.628976 5.770634 11.980291 39 1 0 3.191467 4.967061 8.624160 40 1 0 1.510923 5.962857 7.112283 41 1 0 1.954261 8.676509 2.399712 42 1 0 0.442375 10.846405 -0.968793 43 1 0 -1.578162 11.502472 0.394367 44 1 0 -0.929906 11.080875 4.842122 45 1 0 -0.239440 10.104760 6.147351 46 1 0 -0.487761 6.499153 3.616989 47 1 0 -2.260835 6.514981 3.627512 48 1 0 -1.377741 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482509 3.870519 5.596293 2.848121 0.000000 6 N 5.978581 5.174363 6.187649 3.085021 1.352515 7 N 7.666083 5.318594 5.658470 4.507755 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375885 9 N 9.341927 12.661172 13.161484 9.004164 10.140125 10 C 7.255826 5.836446 6.173238 4.069583 2.084640 11 C 6.630213 4.012957 5.261027 3.821449 1.343503 12 C 4.118022 2.996351 5.826103 2.421317 1.449264 13 C 4.045244 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438906 3.849366 15 C 3.697668 3.803866 5.594808 2.960659 5.057233 16 C 1.734486 4.218392 7.165717 2.938475 4.278414 17 C 1.718345 6.333299 9.531197 4.985963 5.954273 18 C 2.539999 6.338481 8.788806 4.082573 5.355817 19 C 8.187285 11.551216 12.265533 7.975712 9.148920 20 C 3.984752 7.620254 9.489285 4.755735 6.054829 21 C 4.699586 8.700384 10.838914 6.071736 7.039250 22 C 6.072198 9.922831 11.636528 6.956078 7.941068 23 C 6.758094 10.190826 11.222219 6.759767 7.983360 24 C 6.291535 9.291918 9.925549 5.608988 7.130516 25 C 4.977337 7.977231 8.987647 4.475263 6.117042 26 C 5.273792 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836241 3.613973 2.350146 4.948672 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671838 32 H 8.044503 6.910638 6.815141 4.792802 3.126713 33 H 6.809618 3.411771 5.075120 4.314645 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241527 35 H 2.847755 2.278196 6.220958 3.355115 4.117050 36 H 2.453566 7.246586 10.609805 6.048822 6.882583 37 H 4.423286 8.706646 11.363195 6.571855 7.290596 38 H 6.768760 10.780701 12.682207 7.975339 8.786074 39 H 7.115192 9.734060 9.767985 5.796416 7.455945 40 H 4.919352 7.364950 7.983176 3.631342 5.625842 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360815 2.554630 4.506213 5.763783 5.426072 44 H 4.183484 2.295842 6.145158 3.359359 2.073677 45 H 3.538800 3.824921 6.766913 2.721650 2.044321 46 H 4.193414 4.642268 5.468440 2.623608 5.181681 47 H 3.433352 4.387888 6.569903 3.940016 5.961190 48 H 4.592862 3.471641 4.882128 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447066 6.433780 0.000000 9 N 9.150347 11.239215 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923155 0.000000 11 C 2.200591 1.319582 5.666459 11.312924 2.087823 12 C 2.440103 3.603158 3.364688 10.017014 3.477428 13 C 3.301023 4.419558 2.966892 9.999312 4.297001 14 C 4.615760 5.900852 2.476367 10.045213 5.734272 15 C 5.743694 6.938873 3.180567 10.374866 6.789091 16 C 4.730733 6.443270 1.300711 8.885527 6.000418 17 C 6.070669 8.069030 2.302828 7.749366 7.382756 18 C 5.265949 7.383810 1.381671 6.857002 6.569281 19 C 8.226179 10.372624 6.488060 1.157424 9.084244 20 C 5.639486 7.872995 2.467409 5.383526 6.861173 21 C 6.543132 8.787683 3.729531 4.825835 7.719392 22 C 7.257110 9.502122 4.874449 3.505135 8.325950 23 C 7.175875 9.386580 5.086506 2.591364 8.154002 24 C 6.359828 8.533574 4.254308 3.505570 7.342370 25 C 5.539165 7.738123 2.876187 4.826946 6.655087 26 C 4.021788 4.375267 4.426475 11.336557 4.656873 27 C 4.393899 4.490329 5.187812 11.513528 4.782459 28 C 5.474282 5.062748 6.533738 12.828749 5.625654 29 C 6.164363 5.512893 7.204709 13.912301 6.295217 30 C 5.905896 5.415579 6.681763 13.775873 6.200029 31 C 4.901785 4.864569 5.356421 12.552751 5.428491 32 H 2.098323 2.151024 6.363332 9.627864 1.081073 33 H 3.229524 2.146008 6.160075 12.258448 3.146860 34 H 3.252146 5.042294 1.918614 8.150426 4.395675 35 H 5.092262 6.131158 3.316609 10.936797 6.147739 36 H 6.945712 8.963568 3.345303 7.701513 8.242245 37 H 6.913919 9.108387 4.065496 5.629633 8.113067 38 H 8.084702 10.307668 5.830564 3.487448 9.120577 39 H 6.615124 8.680801 4.894461 3.488268 7.479042 40 H 5.133527 7.230828 2.532492 5.639868 6.228379 41 H 4.189749 4.565192 4.939099 10.715166 4.592499 42 H 7.109631 6.236676 8.277316 14.914507 7.118030 43 H 6.699416 6.080228 7.437635 14.682647 6.964945 44 H 3.266326 3.954842 4.073388 10.943965 4.121131 45 H 2.528042 4.182863 2.756406 9.188531 3.751833 46 H 5.641803 6.970870 3.005482 9.657327 6.672817 47 H 6.642234 7.926493 3.474442 10.554636 7.748804 48 H 6.090220 6.952534 4.187047 11.338846 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976890 2.526361 1.506948 2.481668 17 C 7.239468 4.809280 4.825169 3.916770 4.664933 18 C 6.687092 4.391051 4.274782 3.672811 4.350935 19 C 10.359561 8.947378 8.921852 8.919596 9.277998 20 C 7.392660 5.362206 5.284582 4.937098 5.489385 21 C 8.369198 6.395323 6.521591 6.142875 6.775349 22 C 9.241763 7.469144 7.585668 7.340093 7.892958 23 C 9.243461 7.657812 7.619679 7.538486 7.942982 24 C 8.369189 6.821618 6.595831 6.599880 6.886290 25 C 7.401453 5.630764 5.344809 5.240321 5.575400 26 C 3.313430 2.515640 1.525462 2.537342 2.997909 27 C 3.740128 3.584094 2.536407 3.621032 3.662577 28 C 4.397395 4.719193 3.806082 4.763613 4.651697 29 C 4.696390 5.076714 4.348453 5.118536 5.091572 30 C 4.358241 4.386371 3.844265 4.417068 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221891 6.638355 7.639454 33 H 1.080373 2.860420 3.598936 4.874860 5.922968 34 H 4.404464 2.664630 1.930538 2.481073 3.076180 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162287 5.770421 5.884709 4.952553 5.661440 37 H 8.609428 6.547558 6.810296 6.305182 7.047562 38 H 10.073405 8.327021 8.544628 8.268863 8.869997 39 H 8.619473 7.278180 6.937794 7.076264 7.229386 40 H 6.861673 5.149948 4.633832 4.619383 4.804984 41 H 4.036901 3.830740 2.733548 3.865123 3.816583 42 H 5.526402 6.123677 5.431264 6.168388 6.054336 43 H 4.998188 5.062707 4.689753 5.088635 5.344593 44 H 2.719630 1.089644 2.184942 2.812687 4.224807 45 H 3.297443 1.089273 2.176718 2.737934 4.183663 46 H 6.080927 4.222874 2.784298 2.169418 1.091289 47 H 6.848295 4.710609 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761672 10.287688 6.766973 27 C 4.877199 7.243031 6.561264 10.529265 7.377177 28 C 6.126728 8.530426 7.909933 11.864806 8.754479 29 C 6.576019 8.989372 8.553695 12.909114 9.548789 30 C 5.870219 8.219305 7.962839 12.722172 9.092856 31 C 4.531562 6.861883 6.611887 11.478690 7.764397 32 H 6.787048 7.986853 7.085086 8.883248 7.166550 33 H 5.739707 7.646846 7.230624 11.274891 8.085938 34 H 2.439526 4.188743 3.174145 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773815 6.919521 42 H 7.639157 10.054631 9.629206 13.927024 10.618566 43 H 6.511064 8.775824 8.659596 13.610900 9.864586 44 H 3.387164 5.160326 5.010084 9.858285 6.122571 45 H 2.569929 3.956492 3.547397 8.105392 4.479175 46 H 2.769311 4.791213 4.198039 8.597409 5.102102 47 H 2.685093 4.464684 4.392278 9.448352 5.588347 48 H 3.436944 5.698710 5.407163 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070348 9.025227 7.924652 6.718116 27 C 8.701718 9.608512 9.365062 8.151025 7.068822 28 C 10.081818 10.989899 10.723908 9.488897 8.429777 29 C 10.838661 11.845696 11.705923 10.526276 9.386622 30 C 10.316412 11.422373 11.444667 10.359964 9.132600 31 C 8.962950 10.091707 10.173520 9.140103 7.882075 32 H 7.934919 8.373569 8.096600 7.338528 6.842676 33 H 9.088290 10.046640 10.107722 9.217944 8.169353 34 H 5.104238 5.995065 5.838664 4.726276 3.538427 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055516 8.680460 7.413510 6.432209 42 H 11.915360 12.911647 12.743476 11.543391 10.425200 43 H 11.040860 12.198903 12.304750 11.266706 10.006848 44 H 7.076351 8.228539 8.539516 7.771690 6.543261 45 H 5.409791 6.502846 6.797644 6.086081 4.904914 46 H 6.455218 7.444990 7.325352 6.172373 4.940665 47 H 6.782786 7.941768 8.097615 7.136091 5.821967 48 H 7.837324 8.942436 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625058 5.611892 6.428141 7.187747 7.198978 33 H 3.166888 3.691595 4.096267 4.084711 3.606294 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094397 36 H 7.308992 8.318701 9.600879 10.029836 9.215964 37 H 8.331250 9.142024 10.507914 11.150858 10.504445 38 H 10.045616 10.629541 12.012686 12.838458 12.368650 39 H 8.148554 8.190947 9.476247 10.606177 10.581260 40 H 5.904604 6.138651 7.477525 8.484036 8.322451 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319628 3.649010 4.727628 5.433284 5.217084 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194783 3.927233 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026278 4.983559 0.000000 35 H 2.828094 7.126639 4.779189 3.483165 0.000000 36 H 7.861196 8.797983 8.573820 5.229433 5.211595 37 H 9.129044 8.396004 9.261319 5.631986 6.806414 38 H 11.022543 9.126294 10.880913 7.017253 8.931434 39 H 9.437242 7.384984 9.495024 5.012497 8.081795 40 H 7.130523 6.481970 7.592247 2.756303 5.633058 41 H 3.363428 5.278307 4.255424 3.182953 4.521413 42 H 3.383810 7.965862 4.849049 6.933383 6.052600 43 H 2.132515 7.984654 4.102604 6.554029 4.562908 44 H 2.800508 5.158916 2.676934 3.644982 2.560712 45 H 4.099161 4.603028 3.783538 2.559560 3.028959 46 H 4.242056 7.415980 6.260365 2.653079 3.060131 47 H 4.428567 8.596705 6.840279 3.880969 2.513987 48 H 3.069159 7.887764 5.750832 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814544 10.098910 7.350812 5.456078 42 H 11.091098 12.233109 13.909603 11.582268 9.502349 43 H 9.723643 11.145095 13.113316 11.540817 9.239057 44 H 6.055975 7.086893 9.032289 8.286631 6.107814 45 H 4.864948 5.513083 7.318606 6.655949 4.598938 46 H 5.798742 6.885349 8.468923 6.399670 4.061949 47 H 5.351629 6.963109 8.869835 7.555802 5.164748 48 H 6.691867 8.110827 9.929625 8.105702 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975355 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490862 6.386952 6.050411 4.763258 4.411893 47 H 4.893540 6.869832 5.982837 4.908568 4.829300 48 H 3.558071 5.131260 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450943789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000016 0.000004 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3404 3302. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000007 0.000000712 0.000000351 2 9 0.000000358 0.000001165 0.000000667 3 9 -0.000000382 0.000000369 -0.000000108 4 8 -0.000000105 -0.000000028 -0.000000177 5 7 0.000000710 -0.000000185 0.000000430 6 7 0.000000736 -0.000000580 0.000000278 7 7 0.000001143 -0.000000549 0.000000540 8 7 -0.000000177 0.000000167 -0.000000353 9 7 -0.000000549 -0.000002090 -0.000001223 10 6 0.000000957 -0.000000786 0.000000098 11 6 0.000000944 -0.000000179 0.000000495 12 6 0.000000563 0.000000220 0.000000406 13 6 -0.000000057 0.000000235 0.000000206 14 6 -0.000000191 0.000000621 0.000000194 15 6 -0.000000675 0.000000903 -0.000000026 16 6 0.000000011 0.000000470 0.000000204 17 6 -0.000000217 0.000000268 0.000000056 18 6 -0.000000257 -0.000000035 -0.000000050 19 6 -0.000000266 -0.000001900 -0.000000879 20 6 -0.000000221 -0.000000532 -0.000000272 21 6 -0.000000117 -0.000000678 -0.000000269 22 6 -0.000000247 -0.000001103 -0.000000566 23 6 -0.000000358 -0.000001342 -0.000000841 24 6 -0.000000443 -0.000001157 -0.000000798 25 6 -0.000000358 -0.000000791 -0.000000605 26 6 0.000000076 0.000000578 0.000000222 27 6 -0.000000149 0.000000358 -0.000000002 28 6 -0.000000294 0.000000593 0.000000134 29 6 -0.000000032 0.000000953 0.000000369 30 6 0.000000136 0.000001154 0.000000543 31 6 0.000000120 0.000000983 0.000000440 32 1 0.000001026 -0.000001201 0.000000150 33 1 0.000000940 0.000000222 0.000000637 34 1 -0.000000237 -0.000000149 -0.000000104 35 1 0.000000012 0.000000977 0.000000385 36 1 -0.000000038 0.000000266 0.000000090 37 1 0.000000084 -0.000000536 -0.000000158 38 1 -0.000000052 -0.000001269 -0.000000498 39 1 -0.000000646 -0.000001353 -0.000000967 40 1 -0.000000522 -0.000000603 -0.000000617 41 1 -0.000000331 0.000000070 -0.000000171 42 1 -0.000000090 0.000001104 0.000000397 43 1 0.000000269 0.000001453 0.000000756 44 1 0.000000652 0.000000478 0.000000593 45 1 0.000000529 0.000000040 0.000000348 46 1 -0.000000794 0.000000566 -0.000000252 47 1 -0.000000783 0.000001090 -0.000000045 48 1 -0.000000683 0.000001033 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002090 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 0.000000302 RMS 0.000000064 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= -3.23D-11 DEPred=-8.41D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00290 0.00350 0.00393 0.00457 0.00590 Eigenvalues --- 0.00875 0.01027 0.01276 0.01578 0.01661 Eigenvalues --- 0.01851 0.01968 0.02100 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02238 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02297 0.02300 0.02329 0.02350 0.02482 Eigenvalues --- 0.02523 0.02902 0.03180 0.03369 0.04403 Eigenvalues --- 0.04771 0.04838 0.05226 0.05437 0.05544 Eigenvalues --- 0.05612 0.05988 0.06662 0.07100 0.07370 Eigenvalues --- 0.07742 0.08406 0.08558 0.09594 0.12738 Eigenvalues --- 0.15358 0.15538 0.15860 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16025 0.16118 0.16243 0.17303 0.17924 Eigenvalues --- 0.18881 0.19405 0.21488 0.22024 0.22095 Eigenvalues --- 0.22722 0.23039 0.23218 0.23403 0.23739 Eigenvalues --- 0.24121 0.24518 0.24782 0.24995 0.25028 Eigenvalues --- 0.25084 0.25324 0.25799 0.26694 0.26995 Eigenvalues --- 0.28301 0.29336 0.29483 0.30393 0.31129 Eigenvalues --- 0.33042 0.33425 0.33681 0.34532 0.34659 Eigenvalues --- 0.34700 0.34919 0.34984 0.35187 0.35489 Eigenvalues --- 0.35537 0.35572 0.35602 0.35625 0.35722 Eigenvalues --- 0.35929 0.36010 0.36120 0.36222 0.37404 Eigenvalues --- 0.39137 0.40577 0.41130 0.42760 0.42974 Eigenvalues --- 0.43418 0.45233 0.45989 0.46114 0.46699 Eigenvalues --- 0.47216 0.47352 0.47464 0.47884 0.48120 Eigenvalues --- 0.48614 0.48794 0.50153 0.51455 0.52588 Eigenvalues --- 0.52962 0.53451 0.54472 0.55908 0.59959 Eigenvalues --- 0.65022 0.66698 1.31037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.00517609D-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= 2.90333554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.226541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926423 6.673977 2 9 0 -1.988315 10.819634 2.821643 3 9 0 2.368673 9.374705 -0.053934 4 8 0 1.084353 8.418103 4.470990 5 7 0 1.125714 11.198075 5.088915 6 7 0 2.144372 10.918923 5.933728 7 7 0 2.700526 12.625094 4.565922 8 7 0 -0.492539 7.381486 6.490042 9 7 0 3.769654 4.254633 11.989605 10 6 0 3.060463 11.797924 5.581513 11 6 0 1.478431 12.214590 4.284373 12 6 0 -0.101710 10.427980 5.116299 13 6 0 -0.055007 9.191333 4.180185 14 6 0 -1.351366 8.339604 4.374191 15 6 0 -1.369587 7.118406 3.444115 16 6 0 -1.478641 7.879729 5.803599 17 6 0 -2.193969 7.228422 8.034297 18 6 0 -0.874672 7.012494 7.765516 19 6 0 2.985523 4.722314 11.278238 20 6 0 0.120902 6.429462 8.682176 21 6 0 -0.114501 6.371027 10.060125 22 6 0 0.818249 5.809729 10.914033 23 6 0 2.013890 5.301543 10.396986 24 6 0 2.264337 5.361457 9.023466 25 6 0 1.322316 5.921932 8.177774 26 6 0 0.070368 9.649149 2.730455 27 6 0 1.179527 9.294240 1.966886 28 6 0 1.284283 9.733440 0.659010 29 6 0 0.321841 10.524092 0.058197 30 6 0 -0.789951 10.885379 0.808474 31 6 0 -0.892049 10.445708 2.114867 32 1 0 4.019582 11.849423 6.077653 33 1 0 0.822142 12.620293 3.528136 34 1 0 0.911353 7.972158 5.323309 35 1 0 -2.207662 8.975400 4.141069 36 1 0 -2.744249 7.002561 8.934888 37 1 0 -1.027567 6.781753 10.475312 38 1 0 0.628923 5.770552 11.980283 39 1 0 3.191530 4.967199 8.624187 40 1 0 1.510977 5.962966 7.112302 41 1 0 1.954244 8.676490 2.399700 42 1 0 0.442364 10.846411 -0.968792 43 1 0 -1.578158 11.502497 0.394380 44 1 0 -0.929887 11.080881 4.842130 45 1 0 -0.239426 10.104755 6.147354 46 1 0 -0.487791 6.499159 3.616975 47 1 0 -2.260865 6.515002 3.627512 48 1 0 -1.377772 7.428478 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918439 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482547 3.870519 5.596295 2.848120 0.000000 6 N 5.978618 5.174363 6.187650 3.085019 1.352515 7 N 7.666123 5.318592 5.658465 4.507748 2.188592 8 N 2.551342 5.245508 7.415058 2.763646 4.375871 9 N 9.341928 12.661160 13.161487 9.004160 10.140085 10 C 7.255864 5.836444 6.173235 4.069578 2.084640 11 C 6.630252 4.012955 5.261025 3.821444 1.343503 12 C 4.118058 2.996350 5.826104 2.421318 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849365 15 C 3.697644 3.803865 5.594803 2.960660 5.057232 16 C 1.734487 4.218397 7.165715 2.938475 4.278418 17 C 1.718345 6.333313 9.531197 4.985970 5.954302 18 C 2.539999 6.338486 8.788807 4.082576 5.355821 19 C 8.187285 11.551207 12.265536 7.975709 9.148884 20 C 3.984752 7.620253 9.489287 4.755736 6.054820 21 C 4.699583 8.700397 10.838932 6.071755 7.039279 22 C 6.072197 9.922839 11.636545 6.956094 7.941083 23 C 6.758095 10.190819 11.222221 6.759765 7.983330 24 C 6.291538 9.291897 9.925535 5.608965 7.130445 25 C 4.977340 7.977211 8.987632 4.475237 6.116975 26 C 5.273802 2.369921 3.620821 2.360742 3.012518 27 C 6.427628 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836247 3.613972 2.350146 4.948672 5.138929 30 C 6.924451 2.343768 3.605938 4.797342 4.699971 31 C 5.611092 1.356890 4.059933 3.683567 3.671838 32 H 8.044540 6.910636 6.815137 4.792796 3.126712 33 H 6.809656 3.411770 5.075118 4.314641 2.133282 34 H 4.117656 4.772266 5.745056 0.977366 3.241517 35 H 2.847757 2.278200 6.220960 3.355115 4.117049 36 H 2.453565 7.246603 10.609805 6.048830 6.882620 37 H 4.423282 8.706674 11.363225 6.571890 7.290664 38 H 6.768757 10.780717 12.682233 7.975364 8.786111 39 H 7.115195 9.734028 9.767957 5.796376 7.455840 40 H 4.919358 7.364918 7.983141 3.631286 5.625734 41 H 6.569714 4.507202 2.584488 2.261352 3.778456 42 H 8.867839 4.502923 2.591051 5.991665 6.106263 43 H 7.360828 2.554630 4.506213 5.763783 5.426072 44 H 4.183526 2.295841 6.145159 3.359359 2.073677 45 H 3.538841 3.824921 6.766914 2.721651 2.044321 46 H 4.193391 4.642266 5.468430 2.623609 5.181681 47 H 3.433313 4.387888 6.569898 3.940017 5.961190 48 H 4.592839 3.471637 4.882125 3.367361 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447049 6.433764 0.000000 9 N 9.150298 11.239160 7.628152 0.000000 10 C 1.317543 1.358377 5.740572 9.923097 0.000000 11 C 2.200591 1.319583 5.666445 11.312879 2.087823 12 C 2.440103 3.603158 3.364676 10.016987 3.477428 13 C 3.301022 4.419555 2.966887 9.999304 4.296998 14 C 4.615759 5.900849 2.476369 10.045217 5.734269 15 C 5.743693 6.938868 3.180582 10.374893 6.789087 16 C 4.730736 6.443273 1.300710 8.885527 6.000420 17 C 6.070699 8.069062 2.302828 7.749367 7.382788 18 C 5.265953 7.383814 1.381671 6.857003 6.569284 19 C 8.226134 10.372576 6.488061 1.157424 9.084193 20 C 5.639474 7.872983 2.467410 5.383527 6.861160 21 C 6.543166 8.787718 3.729535 4.825835 7.719429 22 C 7.257128 9.502141 4.874452 3.505135 8.325970 23 C 7.175838 9.386542 5.086507 2.591364 8.153960 24 C 6.359740 8.533485 4.254306 3.505570 7.342272 25 C 5.539083 7.738043 2.876184 4.826946 6.654999 26 C 4.021788 4.375262 4.426472 11.336551 4.656869 27 C 4.393899 4.490324 5.187810 11.513527 4.782455 28 C 5.474283 5.062743 6.533737 12.828749 5.625651 29 C 6.164363 5.512888 7.204708 13.912298 6.295214 30 C 5.905896 5.415575 6.681762 13.775866 6.200026 31 C 4.901784 4.864565 5.356419 12.552743 5.428488 32 H 2.098323 2.151024 6.363314 9.627797 1.081073 33 H 3.229524 2.146008 6.160063 12.258408 3.146860 34 H 3.252133 5.042280 1.918612 8.150422 4.395661 35 H 5.092260 6.131156 3.316607 10.936795 6.147736 36 H 6.945752 8.963610 3.345303 7.701515 8.242288 37 H 6.913998 9.108468 4.065503 5.629632 8.113152 38 H 8.084747 10.307717 5.830569 3.487447 9.120628 39 H 6.614992 8.680665 4.894458 3.488269 7.478893 40 H 5.133394 7.230699 2.532485 5.639868 6.228239 41 H 4.189750 4.565187 4.939097 10.715168 4.592495 42 H 7.109632 6.236671 8.277316 14.914505 7.118027 43 H 6.699415 6.080224 7.437634 14.682639 6.964943 44 H 3.266326 3.954843 4.073378 10.943936 4.121132 45 H 2.528043 4.182864 2.756391 9.188501 3.751835 46 H 5.641803 6.970864 3.005502 9.657364 6.672812 47 H 6.642233 7.926489 3.474457 10.554669 7.748801 48 H 6.090220 6.952528 4.187059 11.338875 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976895 2.526363 1.506948 2.481667 17 C 7.239498 4.809307 4.825179 3.916769 4.664920 18 C 6.687096 4.391056 4.274785 3.672812 4.350939 19 C 10.359521 8.947353 8.921845 8.919600 9.278024 20 C 7.392650 5.362200 5.284581 4.937100 5.489398 21 C 8.369228 6.395346 6.521607 6.142881 6.775353 22 C 9.241779 7.469156 7.585680 7.340098 7.892968 23 C 9.243429 7.657792 7.619673 7.538489 7.943005 24 C 8.369114 6.821568 6.595807 6.599881 6.886322 25 C 7.401384 5.630715 5.344784 5.240320 5.575430 26 C 3.313426 2.515640 1.525462 2.537342 2.997907 27 C 3.740125 3.584095 2.536407 3.621031 3.662573 28 C 4.397392 4.719194 3.806082 4.763612 4.651692 29 C 4.696387 5.076714 4.348454 5.118536 5.091568 30 C 4.358238 4.386371 3.844265 4.417069 4.633861 31 C 3.668090 3.103796 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221887 6.638351 7.639450 33 H 1.080373 2.860420 3.598934 4.874859 5.922964 34 H 4.404452 2.664623 1.930537 2.481076 3.076191 35 H 4.909193 2.737900 2.163811 1.091708 2.153264 36 H 8.162326 5.770454 5.884721 4.952552 5.661423 37 H 8.609499 6.547611 6.810328 6.305191 7.047556 38 H 10.073446 8.327049 8.544649 8.268870 8.870001 39 H 8.619360 7.278107 6.937756 7.076262 7.229427 40 H 6.861562 5.149868 4.633785 4.619379 4.805027 41 H 4.036898 3.830741 2.733548 3.865121 3.816580 42 H 5.526399 6.123678 5.431264 6.168388 6.054332 43 H 4.998186 5.062707 4.689753 5.088636 5.344590 44 H 2.719630 1.089644 2.184943 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183664 46 H 6.080921 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226103 0.000000 21 C 4.717529 3.027093 2.500914 3.716477 1.399133 22 C 5.973035 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933610 3.763208 2.452063 2.418972 25 C 4.161134 3.753900 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761675 10.287683 6.766973 27 C 4.877198 7.243035 6.561266 10.529264 7.377179 28 C 6.126728 8.530429 7.909935 11.864806 8.754481 29 C 6.576020 8.989378 8.553697 12.909111 9.548790 30 C 5.870222 8.219314 7.962842 12.722167 9.092857 31 C 4.531565 6.861893 6.611891 11.478684 7.764397 32 H 6.787049 7.986885 7.085089 8.883189 7.166536 33 H 5.739711 7.646874 7.230628 11.274856 8.085930 34 H 2.439527 4.188749 3.174148 7.094001 3.779777 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820158 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066055 4.644080 2.673057 3.401434 39 H 6.184581 5.870664 4.631904 2.673274 3.401518 40 H 3.784772 4.022198 2.686916 4.590047 2.148123 41 H 4.899597 7.145156 6.289963 9.773816 6.919522 42 H 7.639158 10.054636 9.629208 13.927023 10.618567 43 H 6.511067 8.775834 8.659600 13.610894 9.864586 44 H 3.387171 5.160355 5.010090 9.858260 6.122565 45 H 2.569934 3.956524 3.547402 8.105364 4.479167 46 H 2.769310 4.791200 4.198045 8.597444 5.102120 47 H 2.685090 4.464661 4.392279 9.448383 5.588360 48 H 3.436943 5.698698 5.407166 10.257780 6.537291 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031459 9.070360 9.025223 7.924632 6.718095 27 C 8.701736 9.608527 9.365061 8.151007 7.068803 28 C 10.081835 10.989914 10.723909 9.488881 8.429760 29 C 10.838677 11.845709 11.705922 10.526259 9.386605 30 C 10.316427 11.422384 11.444663 10.359946 9.132582 31 C 8.962965 10.091717 10.173515 9.140083 7.882056 32 H 7.934958 8.373590 8.096553 7.338419 6.842580 33 H 9.088318 10.046655 10.107693 9.217878 8.169293 34 H 5.104256 5.995078 5.838661 4.726255 3.538402 35 H 6.797008 8.065399 8.393761 7.543021 6.170851 36 H 2.929260 4.246322 5.260330 5.271338 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262989 9.055533 8.680461 7.413493 6.432189 42 H 11.915376 12.911661 12.743475 11.543375 10.425184 43 H 11.040874 12.198913 12.304745 11.266688 10.006831 44 H 7.076373 8.228549 8.539496 7.771643 6.543217 45 H 5.409816 6.502857 6.797621 6.086026 4.904860 46 H 6.455227 7.445006 7.325383 6.172416 4.940705 47 H 6.782782 7.941773 8.097641 7.136137 5.822010 48 H 7.837330 8.942448 8.944975 7.838089 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611887 6.428136 7.187742 7.198975 33 H 3.166885 3.691592 4.096264 4.084708 3.606291 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989293 5.046452 4.094400 36 H 7.309001 8.318706 9.600882 10.029842 9.215974 37 H 8.331281 9.142055 10.507945 11.150887 10.504474 38 H 10.045637 10.629565 12.012710 12.838480 12.368669 39 H 8.148520 8.190915 9.476217 10.606147 10.581229 40 H 5.904564 6.138611 7.477489 8.484003 8.322419 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976229 4.040815 45 H 3.461033 4.488505 5.708020 6.129331 5.423661 46 H 3.319623 3.649003 4.727619 5.433276 5.217078 47 H 4.007772 4.724208 5.633686 5.956776 5.404697 48 H 2.671907 3.194781 3.927230 4.236240 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026262 4.983550 0.000000 35 H 2.828098 7.126636 4.779189 3.483165 0.000000 36 H 7.861209 8.798027 8.573857 5.229440 5.211595 37 H 9.129073 8.396095 9.261384 5.632016 6.806420 38 H 11.022562 9.126351 10.880950 7.017274 8.931436 39 H 9.437209 7.384816 9.494924 5.012462 8.081788 40 H 7.130488 6.481819 7.592150 2.756247 5.633051 41 H 3.363428 5.278301 4.255421 3.182954 4.521413 42 H 3.383810 7.965858 4.849046 6.933384 6.052603 43 H 2.132516 7.984651 4.102601 6.554029 4.562912 44 H 2.800508 5.158917 2.676935 3.644977 2.560711 45 H 4.099161 4.603029 3.783539 2.559553 3.028956 46 H 4.242051 7.415974 6.260360 2.653093 3.060131 47 H 4.428566 8.596700 6.840277 3.880979 2.513987 48 H 3.069155 7.887761 5.750827 3.754157 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708563 2.455896 0.000000 39 H 6.282730 4.951772 4.298338 0.000000 40 H 4.744420 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814575 10.098937 7.350779 5.456035 42 H 11.091103 12.233138 13.909626 11.582240 9.502318 43 H 9.723655 11.145123 13.113335 11.540787 9.239027 44 H 6.056011 7.086944 9.032314 8.286563 6.107744 45 H 4.864986 5.513141 7.318634 6.655872 4.598853 46 H 5.798726 6.885347 8.468934 6.399724 4.062005 47 H 5.351600 6.963085 8.869830 7.555863 5.164814 48 H 6.691851 8.110824 9.929632 8.105742 5.719980 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975355 4.514476 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490854 6.386943 6.050406 4.763258 4.411896 47 H 4.893536 6.869829 5.982836 4.908568 4.829300 48 H 3.558071 5.131256 4.544435 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724522 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 3121.4453379165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000001 -0.000017 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000007 0.000000767 0.000000239 2 9 0.000000349 0.000001125 0.000000703 3 9 -0.000000421 0.000000398 -0.000000076 4 8 -0.000000202 -0.000000059 -0.000000089 5 7 0.000000781 -0.000000112 0.000000255 6 7 0.000000819 -0.000000683 0.000000219 7 7 0.000000945 -0.000000577 0.000000341 8 7 -0.000000114 -0.000000093 0.000000157 9 7 -0.000000424 -0.000002198 -0.000001135 10 6 0.000000974 -0.000000797 0.000000418 11 6 0.000000950 0.000000009 0.000000507 12 6 0.000000370 0.000000138 0.000000402 13 6 0.000000247 0.000000358 0.000000181 14 6 -0.000000175 0.000000679 0.000000163 15 6 -0.000000655 0.000000863 -0.000000057 16 6 -0.000000449 0.000000518 0.000000009 17 6 0.000000063 0.000000314 0.000000024 18 6 -0.000000133 -0.000000104 -0.000000103 19 6 -0.000000441 -0.000001770 -0.000000990 20 6 -0.000000215 -0.000000470 -0.000000439 21 6 -0.000000057 -0.000000690 -0.000000396 22 6 -0.000000110 -0.000001087 -0.000000480 23 6 -0.000000410 -0.000001347 -0.000000747 24 6 -0.000000528 -0.000001214 -0.000000855 25 6 -0.000000487 -0.000000738 -0.000000558 26 6 -0.000000088 0.000000567 0.000000211 27 6 -0.000000221 0.000000390 0.000000067 28 6 -0.000000147 0.000000569 0.000000059 29 6 -0.000000087 0.000000963 0.000000340 30 6 0.000000128 0.000001150 0.000000578 31 6 0.000000219 0.000000912 0.000000488 32 1 0.000001057 -0.000001169 0.000000164 33 1 0.000001003 0.000000150 0.000000702 34 1 -0.000000169 -0.000000101 -0.000000221 35 1 -0.000000037 0.000000999 0.000000365 36 1 -0.000000031 0.000000303 0.000000091 37 1 0.000000105 -0.000000461 -0.000000136 38 1 0.000000005 -0.000001211 -0.000000533 39 1 -0.000000659 -0.000001439 -0.000000965 40 1 -0.000000568 -0.000000681 -0.000000551 41 1 -0.000000312 0.000000080 -0.000000160 42 1 -0.000000084 0.000001108 0.000000400 43 1 0.000000259 0.000001445 0.000000752 44 1 0.000000687 0.000000473 0.000000605 45 1 0.000000543 0.000000055 0.000000350 46 1 -0.000000790 0.000000555 -0.000000259 47 1 -0.000000805 0.000001070 -0.000000050 48 1 -0.000000681 0.000001045 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002198 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 0.000000302 RMS 0.000000064 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 90 187 DE= 3.00D-11 DEPred=-3.23D-11 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00290 0.00354 0.00393 0.00456 0.00585 Eigenvalues --- 0.00875 0.01028 0.01270 0.01575 0.01660 Eigenvalues --- 0.01851 0.01968 0.02101 0.02126 0.02134 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02237 Eigenvalues --- 0.02238 0.02242 0.02264 0.02276 0.02286 Eigenvalues --- 0.02298 0.02301 0.02329 0.02350 0.02481 Eigenvalues --- 0.02523 0.02900 0.03174 0.03367 0.04406 Eigenvalues --- 0.04770 0.04836 0.05224 0.05438 0.05544 Eigenvalues --- 0.05612 0.05990 0.06662 0.07099 0.07402 Eigenvalues --- 0.07746 0.08409 0.08562 0.09594 0.12744 Eigenvalues --- 0.15357 0.15530 0.15859 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16025 0.16120 0.16242 0.17308 0.17928 Eigenvalues --- 0.18879 0.19408 0.21471 0.22024 0.22095 Eigenvalues --- 0.22702 0.23040 0.23218 0.23407 0.23737 Eigenvalues --- 0.24120 0.24523 0.24783 0.24996 0.25027 Eigenvalues --- 0.25086 0.25325 0.25799 0.26686 0.26993 Eigenvalues --- 0.28303 0.29338 0.29482 0.30391 0.31127 Eigenvalues --- 0.33041 0.33456 0.33681 0.34530 0.34659 Eigenvalues --- 0.34701 0.34922 0.34983 0.35192 0.35488 Eigenvalues --- 0.35537 0.35572 0.35602 0.35625 0.35723 Eigenvalues --- 0.35931 0.36013 0.36122 0.36222 0.37404 Eigenvalues --- 0.39139 0.40575 0.41141 0.42759 0.42962 Eigenvalues --- 0.43420 0.45233 0.45978 0.46114 0.46701 Eigenvalues --- 0.47201 0.47346 0.47462 0.47882 0.48120 Eigenvalues --- 0.48614 0.48800 0.50143 0.51449 0.52606 Eigenvalues --- 0.52974 0.53446 0.54459 0.55908 0.59959 Eigenvalues --- 0.65074 0.66697 1.31045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.86710424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89779164D-03 Quartic linear search produced a step of -0.75714. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 0.00000 2.09320 A58 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0.00000 -0.00000 2.09977 A77 2.12211 0.00000 -0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 0.00000 2.07934 A79 2.12240 0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 -0.00000 0.00000 2.05369 A83 2.15155 0.00000 -0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11342 0.00000 0.00001 -0.00000 0.00000 3.11343 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00001 0.00001 0.00001 1.27260 D6 -0.83469 0.00000 0.00001 0.00000 0.00001 -0.83468 D7 -2.93360 -0.00000 0.00001 0.00001 0.00001 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00000 -0.00000 0.00000 3.11843 D10 -0.00141 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D119 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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=-2.831550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926464 6.673991 2 9 0 -1.988322 10.819617 2.821632 3 9 0 2.368689 9.374717 -0.053925 4 8 0 1.084361 8.418119 4.470999 5 7 0 1.125696 11.198093 5.088913 6 7 0 2.144352 10.918954 5.933733 7 7 0 2.700496 12.625125 4.565923 8 7 0 -0.492536 7.381478 6.490041 9 7 0 3.769639 4.254576 11.989588 10 6 0 3.060435 11.797964 5.581520 11 6 0 1.478408 12.214609 4.284369 12 6 0 -0.101722 10.427989 5.116296 13 6 0 -0.055005 9.191339 4.180187 14 6 0 -1.351357 8.339598 4.374190 15 6 0 -1.369559 7.118392 3.444123 16 6 0 -1.478635 7.879733 5.803601 17 6 0 -2.193957 7.228460 8.034310 18 6 0 -0.874666 7.012504 7.765521 19 6 0 2.985511 4.722269 11.278225 20 6 0 0.120904 6.429459 8.682177 21 6 0 -0.114477 6.371063 10.060131 22 6 0 0.818269 5.809752 10.914035 23 6 0 2.013883 5.301512 10.396977 24 6 0 2.264309 5.361388 9.023452 25 6 0 1.322292 5.921877 8.177764 26 6 0 0.070372 9.649150 2.730455 27 6 0 1.179537 9.294248 1.966892 28 6 0 1.284293 9.733444 0.659014 29 6 0 0.321846 10.524085 0.058195 30 6 0 -0.789952 10.885365 0.808466 31 6 0 -0.892051 10.445697 2.114860 32 1 0 4.019552 11.849474 6.077665 33 1 0 0.822119 12.620302 3.528127 34 1 0 0.911357 7.972166 5.323313 35 1 0 -2.207658 8.975384 4.141057 36 1 0 -2.744233 7.002615 8.934908 37 1 0 -1.027521 6.781831 10.475324 38 1 0 0.628961 5.770605 11.980289 39 1 0 3.191480 4.967089 8.624165 40 1 0 1.510935 5.962882 7.112288 41 1 0 1.954257 8.676506 2.399710 42 1 0 0.442370 10.846401 -0.968795 43 1 0 -1.578164 11.502474 0.394367 44 1 0 -0.929904 11.080880 4.842122 45 1 0 -0.239438 10.104765 6.147351 46 1 0 -0.487759 6.499155 3.616996 47 1 0 -2.260833 6.514982 3.627517 48 1 0 -1.377738 7.428456 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482513 3.870519 5.596295 2.848118 0.000000 6 N 5.978585 5.174363 6.187652 3.085020 1.352515 7 N 7.666088 5.318593 5.658467 4.507749 2.188592 8 N 2.551342 5.245512 7.415059 2.763650 4.375886 9 N 9.341927 12.661173 13.161486 9.004166 10.140127 10 C 7.255830 5.836445 6.173239 4.069579 2.084640 11 C 6.630218 4.012956 5.261025 3.821444 1.343503 12 C 4.118026 2.996350 5.826104 2.421317 1.449264 13 C 4.045245 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875237 2.438906 3.849366 15 C 3.697666 3.803870 5.594804 2.960656 5.057231 16 C 1.734487 4.218393 7.165716 2.938475 4.278414 17 C 1.718345 6.333302 9.531196 4.985965 5.954280 18 C 2.539999 6.338484 8.788807 4.082575 5.355822 19 C 8.187285 11.551218 12.265536 7.975714 9.148923 20 C 3.984752 7.620257 9.489286 4.755737 6.054834 21 C 4.699585 8.700391 10.838920 6.071742 7.039265 22 C 6.072198 9.922837 11.636534 6.956084 7.941082 23 C 6.758094 10.190829 11.222221 6.759769 7.983363 24 C 6.291536 9.291916 9.925546 5.608985 7.130508 25 C 4.977338 7.977229 8.987644 4.475259 6.117034 26 C 5.273792 2.369921 3.620821 2.360742 3.012517 27 C 6.427624 3.618378 2.346115 2.654659 3.657122 28 C 7.590384 4.070221 1.346432 4.037485 4.668443 29 C 7.836241 3.613972 2.350146 4.948673 5.138929 30 C 6.924441 2.343768 3.605938 4.797342 4.699972 31 C 5.611079 1.356890 4.059933 3.683567 3.671838 32 H 8.044506 6.910637 6.815142 4.792798 3.126712 33 H 6.809623 3.411770 5.075115 4.314640 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241526 35 H 2.847755 2.278199 6.220956 3.355115 4.117052 36 H 2.453565 7.246590 10.609805 6.048824 6.882591 37 H 4.423285 8.706657 11.363203 6.571865 7.290620 38 H 6.768759 10.780710 12.682215 7.975347 8.786093 39 H 7.115193 9.734055 9.767979 5.796408 7.455929 40 H 4.919354 7.364944 7.983167 3.631331 5.625823 41 H 6.569713 4.507202 2.584488 2.261353 3.778455 42 H 8.867834 4.502923 2.591051 5.991666 6.106263 43 H 7.360816 2.554630 4.506213 5.763784 5.426073 44 H 4.183490 2.295841 6.145159 3.359359 2.073677 45 H 3.538804 3.824921 6.766914 2.721650 2.044321 46 H 4.193412 4.642272 5.468437 2.623605 5.181678 47 H 3.433350 4.387892 6.569898 3.940014 5.961189 48 H 4.592860 3.471646 4.882122 3.367354 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447066 6.433779 0.000000 9 N 9.150349 11.239215 7.628151 0.000000 10 C 1.317543 1.358377 5.740589 9.923156 0.000000 11 C 2.200591 1.319582 5.666459 11.312925 2.087823 12 C 2.440103 3.603158 3.364690 10.017016 3.477428 13 C 3.301023 4.419556 2.966893 9.999314 4.296999 14 C 4.615760 5.900850 2.476367 10.045213 5.734271 15 C 5.743692 6.938868 3.180565 10.374862 6.789087 16 C 4.730733 6.443270 1.300711 8.885527 6.000417 17 C 6.070676 8.069038 2.302828 7.749367 7.382763 18 C 5.265954 7.383815 1.381671 6.857002 6.569285 19 C 8.226181 10.372626 6.488060 1.157424 9.084246 20 C 5.639491 7.872999 2.467409 5.383526 6.861178 21 C 6.543148 8.787701 3.729533 4.825835 7.719410 22 C 7.257125 9.502138 4.874450 3.505135 8.325967 23 C 7.175878 9.386583 5.086506 2.591364 8.154004 24 C 6.359819 8.533563 4.254307 3.505570 7.342358 25 C 5.539155 7.738112 2.876186 4.826946 6.655075 26 C 4.021789 4.375264 4.426476 11.336559 4.656872 27 C 4.393901 4.490326 5.187812 11.513530 4.782459 28 C 5.474285 5.062746 6.533739 12.828751 5.625654 29 C 6.164365 5.512891 7.204710 13.912303 6.295217 30 C 5.905897 5.415578 6.681764 13.775875 6.200029 31 C 4.901786 4.864567 5.356422 12.552753 5.428490 32 H 2.098323 2.151024 6.363331 9.627865 1.081073 33 H 3.229524 2.146008 6.160075 12.258450 3.146860 34 H 3.252146 5.042291 1.918614 8.150428 4.395673 35 H 5.092263 6.131159 3.316610 10.936798 6.147740 36 H 6.945721 8.963578 3.345303 7.701514 8.242255 37 H 6.913945 9.108415 4.065498 5.629632 8.113095 38 H 8.084724 10.307692 5.830566 3.487448 9.120602 39 H 6.615104 8.680778 4.894460 3.488268 7.479018 40 H 5.133504 7.230803 2.532489 5.639868 6.228353 41 H 4.189752 4.565188 4.939099 10.715169 4.592498 42 H 7.109634 6.236674 8.277317 14.914509 7.118031 43 H 6.699417 6.080227 7.437636 14.682648 6.964945 44 H 3.266326 3.954843 4.073390 10.943967 4.121132 45 H 2.528042 4.182863 2.756408 9.188534 3.751834 46 H 5.641799 6.970864 3.005479 9.657322 6.672811 47 H 6.642232 7.926490 3.474439 10.554632 7.748801 48 H 6.090218 6.952529 4.187045 11.338843 6.994667 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918800 2.562605 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481667 17 C 7.239475 4.809287 4.825171 3.916770 4.664929 18 C 6.687097 4.391056 4.274785 3.672811 4.350932 19 C 10.359563 8.947381 8.921854 8.919596 9.277995 20 C 7.392664 5.362211 5.284585 4.937098 5.489382 21 C 8.369214 6.395336 6.521598 6.142876 6.775344 22 C 9.241777 7.469155 7.585674 7.340094 7.892953 23 C 9.243463 7.657816 7.619680 7.538486 7.942979 24 C 8.369180 6.821613 6.595828 6.599879 6.886288 25 C 7.401444 5.630759 5.344806 5.240319 5.575398 26 C 3.313427 2.515640 1.525462 2.537342 2.997908 27 C 3.740125 3.584095 2.536407 3.621031 3.662574 28 C 4.397392 4.719194 3.806082 4.763612 4.651694 29 C 4.696388 5.076715 4.348454 5.118536 5.091572 30 C 4.358239 4.386371 3.844265 4.417068 4.633866 31 C 3.668091 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221889 6.638353 7.639449 33 H 1.080373 2.860420 3.598933 4.874859 5.922965 34 H 4.404461 2.664630 1.930538 2.481071 3.076176 35 H 4.909195 2.737904 2.163812 1.091708 2.153264 36 H 8.162297 5.770429 5.884712 4.952553 5.661436 37 H 8.609453 6.547577 6.810306 6.305184 7.047557 38 H 10.073427 8.327036 8.544637 8.268865 8.869991 39 H 8.619454 7.278170 6.937787 7.076261 7.229385 40 H 6.861652 5.149934 4.633823 4.619380 4.804985 41 H 4.036897 3.830741 2.733548 3.865121 3.816578 42 H 5.526400 6.123678 5.431264 6.168388 6.054336 43 H 4.998187 5.062707 4.689753 5.088636 5.344595 44 H 2.719631 1.089644 2.184943 2.812688 4.224809 45 H 3.297444 1.089273 2.176718 2.737934 4.183663 46 H 6.080921 4.222873 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254423 5.761674 10.287690 6.766975 27 C 4.877199 7.243032 6.561266 10.529267 7.377179 28 C 6.126728 8.530426 7.909934 11.864808 8.754481 29 C 6.576019 8.989373 8.553696 12.909116 9.548791 30 C 5.870220 8.219307 7.962841 12.722175 9.092858 31 C 4.531563 6.861885 6.611890 11.478692 7.764399 32 H 6.787047 7.986860 7.085090 8.883249 7.166554 33 H 5.739708 7.646853 7.230628 11.274893 8.085943 34 H 2.439524 4.188744 3.174146 7.094006 3.779778 35 H 2.120372 4.267241 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289963 9.773817 6.919522 42 H 7.639157 10.054632 9.629207 13.927026 10.618567 43 H 6.511065 8.775826 8.659598 13.610902 9.864588 44 H 3.387166 5.160334 5.010090 9.858288 6.122576 45 H 2.569930 3.956500 3.547402 8.105395 4.479181 46 H 2.769309 4.791207 4.198033 8.597404 5.102096 47 H 2.685092 4.464678 4.392273 9.448348 5.588342 48 H 3.436944 5.698706 5.407160 10.257750 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070354 9.025229 7.924649 6.718113 27 C 8.701725 9.608518 9.365064 8.151022 7.068819 28 C 10.081824 10.989905 10.723910 9.488895 8.429774 29 C 10.838667 11.845702 11.705925 10.526273 9.386619 30 C 10.316419 11.422379 11.444669 10.359962 9.132597 31 C 8.962957 10.091713 10.173522 9.140101 7.882072 32 H 7.934937 8.373586 8.096603 7.338515 6.842663 33 H 9.088305 10.046654 10.107725 9.217936 8.169345 34 H 5.104244 5.995071 5.838666 4.726274 3.538423 35 H 6.797009 8.065401 8.393764 7.543025 6.170855 36 H 2.929266 4.246326 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055522 8.680462 7.413507 6.432205 42 H 11.915366 12.911653 12.743478 11.543388 10.425197 43 H 11.040867 12.198909 12.304752 11.266704 10.006846 44 H 7.076364 8.228550 8.539520 7.771686 6.543257 45 H 5.409805 6.502858 6.797648 6.086076 4.904909 46 H 6.455210 7.444983 7.325347 6.172370 4.940662 47 H 6.782778 7.941761 8.097610 7.136091 5.821967 48 H 7.837320 8.942432 8.944949 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611891 6.428141 7.187747 7.198978 33 H 3.166883 3.691590 4.096262 4.084706 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037544 4.989290 5.046448 4.094397 36 H 7.308994 8.318702 9.600879 10.029837 9.215966 37 H 8.331260 9.142034 10.507924 11.150868 10.504455 38 H 10.045624 10.629550 12.012694 12.838467 12.368658 39 H 8.148548 8.190941 9.476241 10.606171 10.581254 40 H 5.904596 6.138642 7.477516 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976229 4.040816 45 H 3.461033 4.488505 5.708020 6.129331 5.423661 46 H 3.319628 3.649008 4.727626 5.433285 5.217087 47 H 4.007772 4.724207 5.633687 5.956777 5.404700 48 H 2.671907 3.194778 3.927229 4.236243 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026276 4.983556 0.000000 35 H 2.828095 7.126640 4.779191 3.483164 0.000000 36 H 7.861199 8.797993 8.573830 5.229434 5.211596 37 H 9.129054 8.396033 9.261343 5.631995 6.806419 38 H 11.022552 9.126321 10.880933 7.017260 8.931437 39 H 9.437236 7.384957 9.495007 5.012492 8.081793 40 H 7.130516 6.481942 7.592227 2.756292 5.633055 41 H 3.363428 5.278306 4.255418 3.182953 4.521411 42 H 3.383810 7.965863 4.849045 6.933383 6.052598 43 H 2.132515 7.984654 4.102602 6.554029 4.562909 44 H 2.800508 5.158916 2.676936 3.644982 2.560716 45 H 4.099161 4.603028 3.783539 2.559560 3.028962 46 H 4.242058 7.415973 6.260361 2.653074 3.060131 47 H 4.428568 8.596700 6.840277 3.880965 2.513986 48 H 3.069161 7.887759 5.750828 3.754141 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317052 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814553 10.098919 7.350805 5.456068 42 H 11.091099 12.233118 13.909612 11.582262 9.502341 43 H 9.723646 11.145105 13.113325 11.540811 9.239051 44 H 6.055984 7.086912 9.032304 8.286622 6.107803 45 H 4.864957 5.513104 7.318622 6.655939 4.598924 46 H 5.798736 6.885341 8.468915 6.399669 4.061949 47 H 5.351622 6.963098 8.869826 7.555804 5.164753 48 H 6.691863 8.110823 9.929620 8.105700 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975355 4.514477 0.000000 45 H 4.571328 7.187101 6.069811 1.770076 0.000000 46 H 3.490857 6.386953 6.050414 4.763259 4.411891 47 H 4.893534 6.869831 5.982839 4.908570 4.829300 48 H 3.558064 5.131259 4.544443 4.417572 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450159435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000034 -0.000004 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000013 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3138 1521. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000087 0.000000626 0.000000212 2 9 0.000000339 0.000001130 0.000000684 3 9 -0.000000397 0.000000391 -0.000000093 4 8 -0.000000183 -0.000000110 -0.000000088 5 7 0.000000680 -0.000000205 0.000000490 6 7 0.000000640 -0.000000490 0.000000140 7 7 0.000001233 -0.000000544 0.000000469 8 7 -0.000000171 0.000000103 -0.000000005 9 7 -0.000000377 -0.000002209 -0.000001092 10 6 0.000000990 -0.000000791 0.000000280 11 6 0.000000893 -0.000000245 0.000000508 12 6 0.000000565 0.000000201 0.000000366 13 6 0.000000111 0.000000359 0.000000103 14 6 -0.000000175 0.000000673 0.000000138 15 6 -0.000000711 0.000000824 -0.000000064 16 6 -0.000000230 0.000000468 0.000000071 17 6 0.000000014 0.000000331 0.000000051 18 6 -0.000000175 -0.000000094 -0.000000097 19 6 -0.000000645 -0.000001657 -0.000001179 20 6 -0.000000224 -0.000000476 -0.000000407 21 6 -0.000000076 -0.000000732 -0.000000323 22 6 0.000000063 -0.000001134 -0.000000552 23 6 -0.000000339 -0.000001376 -0.000000709 24 6 -0.000000550 -0.000001247 -0.000000654 25 6 -0.000000415 -0.000000735 -0.000000557 26 6 -0.000000000 0.000000562 0.000000219 27 6 -0.000000243 0.000000382 0.000000074 28 6 -0.000000199 0.000000559 0.000000120 29 6 -0.000000053 0.000000968 0.000000331 30 6 0.000000117 0.000001154 0.000000555 31 6 0.000000216 0.000000911 0.000000536 32 1 0.000001033 -0.000001160 0.000000160 33 1 0.000000939 0.000000212 0.000000623 34 1 -0.000000107 -0.000000093 -0.000000176 35 1 -0.000000000 0.000001044 0.000000420 36 1 -0.000000027 0.000000286 0.000000104 37 1 0.000000079 -0.000000442 -0.000000143 38 1 -0.000000012 -0.000001193 -0.000000550 39 1 -0.000000694 -0.000001419 -0.000000977 40 1 -0.000000581 -0.000000677 -0.000000602 41 1 -0.000000311 0.000000075 -0.000000168 42 1 -0.000000085 0.000001111 0.000000396 43 1 0.000000260 0.000001455 0.000000749 44 1 0.000000675 0.000000478 0.000000597 45 1 0.000000533 0.000000047 0.000000338 46 1 -0.000000812 0.000000572 -0.000000273 47 1 -0.000000809 0.000001066 -0.000000044 48 1 -0.000000689 0.000001044 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002209 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 0.000000212 RMS 0.000000061 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 90 188 DE= -1.64D-11 DEPred=-2.83D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-7.67748864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.774347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926457 6.673988 2 9 0 -1.988329 10.819609 2.821625 3 9 0 2.368697 9.374730 -0.053919 4 8 0 1.084359 8.418122 4.470999 5 7 0 1.125689 11.198089 5.088922 6 7 0 2.144331 10.918956 5.933760 7 7 0 2.700503 12.625110 4.565942 8 7 0 -0.492537 7.381475 6.490036 9 7 0 3.769647 4.254582 11.989580 10 6 0 3.060422 11.797959 5.581554 11 6 0 1.478417 12.214595 4.284372 12 6 0 -0.101732 10.427988 5.116294 13 6 0 -0.055009 9.191338 4.180185 14 6 0 -1.351360 8.339594 4.374186 15 6 0 -1.369560 7.118391 3.444117 16 6 0 -1.478637 7.879728 5.803596 17 6 0 -2.193955 7.228459 8.034309 18 6 0 -0.874664 7.012504 7.765517 19 6 0 2.985518 4.722275 11.278218 20 6 0 0.120907 6.429462 8.682173 21 6 0 -0.114458 6.371096 10.060131 22 6 0 0.818289 5.809786 10.914034 23 6 0 2.013889 5.301517 10.396972 24 6 0 2.264298 5.361363 9.023442 25 6 0 1.322281 5.921851 8.177755 26 6 0 0.070370 9.649150 2.730453 27 6 0 1.179538 9.294254 1.966893 28 6 0 1.284298 9.733452 0.659017 29 6 0 0.321849 10.524090 0.058195 30 6 0 -0.789953 10.885364 0.808464 31 6 0 -0.892054 10.445694 2.114857 32 1 0 4.019531 11.849472 6.077714 33 1 0 0.822142 12.620282 3.528114 34 1 0 0.911355 7.972168 5.323313 35 1 0 -2.207662 8.975380 4.141054 36 1 0 -2.744229 7.002615 8.934908 37 1 0 -1.027491 6.781887 10.475327 38 1 0 0.628994 5.770664 11.980292 39 1 0 3.191458 4.967040 8.624152 40 1 0 1.510912 5.962834 7.112276 41 1 0 1.954260 8.676515 2.399714 42 1 0 0.442375 10.846408 -0.968793 43 1 0 -1.578166 11.502470 0.394363 44 1 0 -0.929910 11.080882 4.842114 45 1 0 -0.239456 10.104765 6.147348 46 1 0 -0.487758 6.499155 3.616987 47 1 0 -2.260832 6.514978 3.627511 48 1 0 -1.377741 7.428457 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482507 3.870528 5.596295 2.848113 0.000000 6 N 5.978568 5.174372 6.187671 3.085025 1.352515 7 N 7.666083 5.318611 5.658461 4.507736 2.188592 8 N 2.551342 5.245512 7.415057 2.763647 4.375879 9 N 9.341927 12.661172 13.161476 9.004160 10.140113 10 C 7.255816 5.836460 6.173255 4.069577 2.084640 11 C 6.630218 4.012972 5.261008 3.821428 1.343503 12 C 4.118024 2.996351 5.826102 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438907 3.849365 15 C 3.697668 3.803865 5.594809 2.960660 5.057231 16 C 1.734486 4.218393 7.165717 2.938474 4.278410 17 C 1.718345 6.333302 9.531196 4.985962 5.954268 18 C 2.539999 6.338483 8.788804 4.082571 5.355810 19 C 8.187284 11.551217 12.265527 7.975709 9.148908 20 C 3.984752 7.620255 9.489281 4.755732 6.054820 21 C 4.699587 8.700381 10.838906 6.071727 7.039229 22 C 6.072199 9.922828 11.636520 6.956070 7.941048 23 C 6.758094 10.190827 11.222213 6.759763 7.983348 24 C 6.291534 9.291922 9.925547 5.608990 7.130515 25 C 4.977335 7.977236 8.987647 4.475267 6.117043 26 C 5.273793 2.369921 3.620821 2.360742 3.012521 27 C 6.427625 3.618378 2.346115 2.654658 3.657123 28 C 7.590386 4.070221 1.346432 4.037484 4.668445 29 C 7.836243 3.613973 2.350146 4.948672 5.138934 30 C 6.924443 2.343768 3.605938 4.797342 4.699979 31 C 5.611080 1.356890 4.059933 3.683567 3.671845 32 H 8.044488 6.910652 6.815168 4.792799 3.126712 33 H 6.809632 3.411788 5.075076 4.314618 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241519 35 H 2.847756 2.278197 6.220960 3.355115 4.117052 36 H 2.453566 7.246589 10.609804 6.048820 6.882578 37 H 4.423288 8.706639 11.363184 6.571843 7.290568 38 H 6.768762 10.780696 12.682195 7.975328 8.786047 39 H 7.115190 9.734067 9.767987 5.796422 7.455952 40 H 4.919350 7.364960 7.983181 3.631354 5.625856 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867836 4.502923 2.591051 5.991666 6.106268 43 H 7.360818 2.554630 4.506213 5.763783 5.426081 44 H 4.183496 2.295841 6.145152 3.359359 2.073678 45 H 3.538796 3.824917 6.766914 2.721653 2.044320 46 H 4.193415 4.642266 5.468438 2.623609 5.181677 47 H 3.433352 4.387888 6.569905 3.940017 5.961189 48 H 4.592861 3.471639 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447053 6.433766 0.000000 9 N 9.150327 11.239182 7.628150 0.000000 10 C 1.317543 1.358377 5.740574 9.923122 0.000000 11 C 2.200591 1.319582 5.666450 11.312903 2.087823 12 C 2.440102 3.603158 3.364690 10.017015 3.477428 13 C 3.301028 4.419553 2.966891 9.999311 4.297002 14 C 4.615759 5.900849 2.476366 10.045212 5.734270 15 C 5.743696 6.938866 3.180567 10.374864 6.789090 16 C 4.730724 6.443264 1.300711 8.885526 6.000409 17 C 6.070650 8.069023 2.302828 7.749366 7.382738 18 C 5.265931 7.383796 1.381671 6.857002 6.569261 19 C 8.226159 10.372593 6.488059 1.157424 9.084212 20 C 5.639466 7.872974 2.467409 5.383526 6.861148 21 C 6.543095 8.787651 3.729529 4.825835 7.719350 22 C 7.257075 9.502086 4.874447 3.505135 8.325907 23 C 7.175855 9.386552 5.086506 2.591364 8.153971 24 C 6.359824 8.533557 4.254309 3.505569 7.342355 25 C 5.539163 7.738111 2.876189 4.826946 6.655076 26 C 4.021803 4.375267 4.426474 11.336554 4.656884 27 C 4.393918 4.490322 5.187810 11.513523 4.782472 28 C 5.474303 5.062746 6.533737 12.828743 5.625672 29 C 6.164383 5.512900 7.204708 13.912296 6.295238 30 C 5.905913 5.415593 6.681763 13.775870 6.200049 31 C 4.901799 4.864580 5.356421 12.552749 5.428506 32 H 2.098323 2.151024 6.363314 9.627822 1.081073 33 H 3.229524 2.146008 6.160069 12.258431 3.146860 34 H 3.252143 5.042275 1.918612 8.150423 4.395664 35 H 5.092261 6.131161 3.316609 10.936796 6.147740 36 H 6.945692 8.963561 3.345303 7.701513 8.242226 37 H 6.913871 9.108349 4.065492 5.629633 8.113016 38 H 8.084658 10.307626 5.830562 3.487447 9.120525 39 H 6.615133 8.680791 4.894463 3.488268 7.479039 40 H 5.133543 7.230828 2.532495 5.639868 6.228385 41 H 4.189767 4.565176 4.939096 10.715160 4.592506 42 H 7.109653 6.236684 8.277315 14.914502 7.118052 43 H 6.699432 6.080246 7.437635 14.682645 6.964966 44 H 3.266323 3.954846 4.073395 10.943970 4.121131 45 H 2.528036 4.182863 2.756409 9.188538 3.751830 46 H 5.641805 6.970857 3.005482 9.657325 6.672813 47 H 6.642234 7.926488 3.474440 10.554633 7.748802 48 H 6.090228 6.952531 4.187046 11.338844 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898161 3.918801 2.562606 1.535154 0.000000 16 C 5.462901 2.976892 2.526361 1.506948 2.481668 17 C 7.239468 4.809282 4.825168 3.916770 4.664933 18 C 6.687085 4.391052 4.274782 3.672810 4.350935 19 C 10.359541 8.947379 8.921850 8.919595 9.277997 20 C 7.392648 5.362208 5.284581 4.937097 5.489385 21 C 8.369177 6.395316 6.521585 6.142873 6.775350 22 C 9.241740 7.469138 7.585662 7.340091 7.892959 23 C 9.243443 7.657814 7.619677 7.538485 7.942981 24 C 8.369180 6.821627 6.595835 6.599881 6.886286 25 C 7.401447 5.630775 5.344814 5.240322 5.575396 26 C 3.313423 2.515640 1.525462 2.537343 2.997908 27 C 3.740111 3.584094 2.536407 3.621033 3.662577 28 C 4.397381 4.719192 3.806082 4.763614 4.651698 29 C 4.696385 5.076713 4.348454 5.118537 5.091573 30 C 4.358245 4.386370 3.844265 4.417069 4.633864 31 C 3.668098 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221893 6.638352 7.639454 33 H 1.080373 2.860421 3.598923 4.874857 5.922957 34 H 4.404446 2.664630 1.930538 2.481073 3.076180 35 H 4.909199 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770424 5.884709 4.952553 5.661440 37 H 8.609402 6.547543 6.810285 6.305178 7.047564 38 H 10.073378 8.327010 8.544620 8.268860 8.869998 39 H 8.619469 7.278195 6.937801 7.076265 7.229381 40 H 6.861677 5.149967 4.633843 4.619386 4.804978 41 H 4.036877 3.830739 2.733548 3.865123 3.816583 42 H 5.526397 6.123676 5.431264 6.168389 6.054337 43 H 4.998199 5.062706 4.689753 5.088636 5.344593 44 H 2.719636 1.089644 2.184943 2.812692 4.224810 45 H 3.297446 1.089273 2.176718 2.737931 4.183662 46 H 6.080913 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542485 4.933605 3.763207 2.452062 2.418972 25 C 4.161136 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287686 6.766972 27 C 4.877199 7.243031 6.561263 10.529260 7.377175 28 C 6.126729 8.530426 7.909932 11.864801 8.754477 29 C 6.576019 8.989373 8.553694 12.909109 9.548787 30 C 5.870220 8.219307 7.962840 12.722170 9.092856 31 C 4.531563 6.861884 6.611888 11.478689 7.764397 32 H 6.787036 7.986829 7.085061 8.883207 7.166518 33 H 5.739709 7.646854 7.230623 11.274876 8.085932 34 H 2.439524 4.188740 3.174142 7.094001 3.779773 35 H 2.120372 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742013 2.723896 4.581580 2.158338 38 H 6.858704 5.066063 4.644080 2.673056 3.401434 39 H 6.184584 5.870657 4.631903 2.673274 3.401518 40 H 3.784776 4.022187 2.686914 4.590047 2.148122 41 H 4.899599 7.145153 6.289959 9.773809 6.919517 42 H 7.639158 10.054632 9.629205 13.927020 10.618564 43 H 6.511065 8.775827 8.659597 13.610899 9.864586 44 H 3.387172 5.160337 5.010093 9.858291 6.122579 45 H 2.569927 3.956491 3.547399 8.105399 4.479180 46 H 2.769311 4.791213 4.198038 8.597408 5.102101 47 H 2.685092 4.464683 4.392276 9.448349 5.588345 48 H 3.436944 5.698709 5.407162 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031437 9.070342 9.025224 7.924654 6.718119 27 C 8.701711 9.608504 9.365057 8.151025 7.068824 28 C 10.081811 10.989891 10.723904 9.488897 8.429778 29 C 10.838655 11.845689 11.705920 10.526277 9.386624 30 C 10.316407 11.422368 11.444665 10.359966 9.132603 31 C 8.962945 10.091702 10.173519 9.140106 7.882079 32 H 7.934867 8.373515 8.096561 7.338509 6.842661 33 H 9.088278 10.046625 10.107709 9.217936 8.169349 34 H 5.104230 5.995058 5.838661 4.726279 3.538431 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929273 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262962 9.055507 8.680454 7.413509 6.432209 42 H 11.915354 12.911641 12.743472 11.543391 10.425202 43 H 11.040856 12.198899 12.304749 11.266709 10.006852 44 H 7.076352 8.228540 8.539523 7.771703 6.543276 45 H 5.409786 6.502843 6.797650 6.086096 4.904930 46 H 6.455219 7.444991 7.325351 6.172369 4.940660 47 H 6.782789 7.941770 8.097612 7.136085 5.821960 48 H 7.837325 8.942436 8.944951 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625073 5.611911 6.428166 7.187774 7.199003 33 H 3.166868 3.691559 4.096230 4.084685 3.606285 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094398 36 H 7.308992 8.318701 9.600879 10.029838 9.215966 37 H 8.331240 9.142013 10.507904 11.150849 10.504437 38 H 10.045607 10.629531 12.012676 12.838449 12.368642 39 H 8.148560 8.190951 9.476250 10.606180 10.581265 40 H 5.904613 6.138658 7.477531 8.484042 8.322459 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976223 4.040810 45 H 3.461033 4.488505 5.708019 6.129329 5.423658 46 H 3.319626 3.649008 4.727626 5.433283 5.217083 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194784 3.927235 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465176 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026267 4.983539 0.000000 35 H 2.828095 7.126639 4.779196 3.483164 0.000000 36 H 7.861199 8.797956 8.573832 5.229430 5.211596 37 H 9.129036 8.395942 9.261304 5.631974 6.806411 38 H 11.022536 9.126230 10.880895 7.017243 8.931431 39 H 9.437248 7.384979 9.495018 5.012504 8.081797 40 H 7.130532 6.481975 7.592248 2.756316 5.633061 41 H 3.363428 5.278322 4.255382 3.182953 4.521413 42 H 3.383810 7.965893 4.849024 6.933383 6.052601 43 H 2.132515 7.984679 4.102606 6.554029 4.562910 44 H 2.800504 5.158915 2.676945 3.644984 2.560717 45 H 4.099159 4.603023 3.783543 2.559564 3.028954 46 H 4.242054 7.415977 6.260346 2.653080 3.060131 47 H 4.428567 8.596702 6.840274 3.880969 2.513987 48 H 3.069158 7.887772 5.750819 3.754147 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814532 10.098899 7.350815 5.456084 42 H 11.091099 12.233100 13.909594 11.582271 9.502354 43 H 9.723647 11.145088 13.113310 11.540822 9.239065 44 H 6.055987 7.086887 9.032285 8.286649 6.107836 45 H 4.864947 5.513068 7.318597 6.655971 4.598964 46 H 5.798742 6.885352 8.468925 6.399665 4.061941 47 H 5.351628 6.963114 8.869839 7.555793 5.164736 48 H 6.691867 8.110828 9.929626 8.105698 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975348 4.514472 0.000000 45 H 4.571329 7.187099 6.069807 1.770076 0.000000 46 H 3.490860 6.386950 6.050410 4.763261 4.411893 47 H 4.893540 6.869834 5.982838 4.908573 4.829298 48 H 3.558073 5.131262 4.544439 4.417571 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454588658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2603 447. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000063 0.000000772 0.000000344 2 9 0.000000375 0.000001147 0.000000665 3 9 -0.000000338 0.000000358 -0.000000135 4 8 -0.000000126 -0.000000081 -0.000000142 5 7 0.000000769 0.000000079 0.000000242 6 7 0.000000912 -0.000000690 0.000000378 7 7 0.000000910 -0.000000435 0.000000391 8 7 -0.000000259 0.000000138 -0.000000183 9 7 -0.000000482 -0.000002143 -0.000001160 10 6 0.000000957 -0.000000986 0.000000251 11 6 0.000000910 -0.000000122 0.000000468 12 6 0.000000456 0.000000053 0.000000357 13 6 -0.000000009 0.000000330 0.000000136 14 6 -0.000000192 0.000000627 0.000000156 15 6 -0.000000642 0.000000893 -0.000000046 16 6 0.000000054 0.000000441 0.000000117 17 6 -0.000000076 0.000000281 0.000000056 18 6 -0.000000189 -0.000000089 -0.000000030 19 6 -0.000000375 -0.000001824 -0.000000987 20 6 -0.000000234 -0.000000509 -0.000000337 21 6 -0.000000090 -0.000000666 -0.000000365 22 6 -0.000000223 -0.000001102 -0.000000538 23 6 -0.000000335 -0.000001376 -0.000000718 24 6 -0.000000462 -0.000001155 -0.000000862 25 6 -0.000000459 -0.000000752 -0.000000574 26 6 -0.000000003 0.000000598 0.000000280 27 6 -0.000000137 0.000000366 0.000000001 28 6 -0.000000332 0.000000601 0.000000179 29 6 -0.000000055 0.000000971 0.000000348 30 6 0.000000158 0.000001146 0.000000527 31 6 0.000000157 0.000000947 0.000000484 32 1 0.000001057 -0.000001182 0.000000153 33 1 0.000001001 0.000000188 0.000000754 34 1 -0.000000195 -0.000000163 -0.000000124 35 1 -0.000000014 0.000000978 0.000000397 36 1 -0.000000037 0.000000277 0.000000099 37 1 0.000000081 -0.000000525 -0.000000141 38 1 -0.000000051 -0.000001257 -0.000000516 39 1 -0.000000646 -0.000001375 -0.000000974 40 1 -0.000000524 -0.000000617 -0.000000591 41 1 -0.000000322 0.000000066 -0.000000179 42 1 -0.000000095 0.000001102 0.000000404 43 1 0.000000269 0.000001449 0.000000752 44 1 0.000000669 0.000000482 0.000000583 45 1 0.000000529 0.000000074 0.000000379 46 1 -0.000000809 0.000000567 -0.000000255 47 1 -0.000000802 0.000001080 -0.000000045 48 1 -0.000000685 0.000001038 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 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 0.000000175 RMS 0.000000043 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.82D-12 DEPred=-1.77D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.10832057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000020 0.000004 NO Predicted change in Energy=-1.198789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926443 6.673983 2 9 0 -1.988322 10.819619 2.821634 3 9 0 2.368688 9.374721 -0.053925 4 8 0 1.084357 8.418112 4.470995 5 7 0 1.125699 11.198084 5.088918 6 7 0 2.144352 10.918941 5.933740 7 7 0 2.700506 12.625110 4.565933 8 7 0 -0.492537 7.381480 6.490039 9 7 0 3.769648 4.254600 11.989592 10 6 0 3.060439 11.797947 5.581530 11 6 0 1.478417 12.214598 4.284374 12 6 0 -0.101722 10.427983 5.116296 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351362 8.339597 4.374188 15 6 0 -1.369571 7.118397 3.444116 16 6 0 -1.478638 7.879728 5.803597 17 6 0 -2.193961 7.228444 8.034304 18 6 0 -0.874667 7.012500 7.765518 19 6 0 2.985518 4.722289 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114476 6.371069 10.060130 22 6 0 0.818273 5.809764 10.914035 23 6 0 2.013888 5.301526 10.396979 24 6 0 2.264313 5.361398 9.023453 25 6 0 1.322294 5.921882 8.177763 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179535 9.294248 1.966890 28 6 0 1.284293 9.733448 0.659014 29 6 0 0.321847 10.524092 0.058197 30 6 0 -0.789951 10.885370 0.808469 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019555 11.849454 6.077678 33 1 0 0.822132 12.620294 3.528130 34 1 0 0.911355 7.972162 5.323311 35 1 0 -2.207661 8.975388 4.141061 36 1 0 -2.744237 7.002593 8.934900 37 1 0 -1.027521 6.781835 10.475322 38 1 0 0.628965 5.770621 11.980289 39 1 0 3.191485 4.967100 8.624167 40 1 0 1.510937 5.962884 7.112287 41 1 0 1.954255 8.676504 2.399708 42 1 0 0.442372 10.846411 -0.968792 43 1 0 -1.578161 11.502482 0.394372 44 1 0 -0.929901 11.080878 4.842122 45 1 0 -0.239441 10.104759 6.147351 46 1 0 -0.487773 6.499156 3.616982 47 1 0 -2.260847 6.514989 3.627510 48 1 0 -1.377754 7.428465 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715015 5.416650 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482524 3.870522 5.596294 2.848119 0.000000 6 N 5.978592 5.174366 6.187656 3.085022 1.352516 7 N 7.666099 5.318598 5.658464 4.507747 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375877 9 N 9.341927 12.661167 13.161483 9.004161 10.140105 10 C 7.255838 5.836449 6.173241 4.069579 2.084640 11 C 6.630230 4.012961 5.261020 3.821442 1.343503 12 C 4.118037 2.996350 5.826103 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994436 5.875239 2.438906 3.849365 15 C 3.697658 3.803864 5.594808 2.960660 5.057232 16 C 1.734487 4.218394 7.165717 2.938474 4.278414 17 C 1.718345 6.333305 9.531197 4.985965 5.954282 18 C 2.539999 6.338483 8.788807 4.082573 5.355816 19 C 8.187284 11.551212 12.265533 7.975710 9.148902 20 C 3.984752 7.620254 9.489285 4.755734 6.054822 21 C 4.699585 8.700386 10.838917 6.071739 7.039251 22 C 6.072198 9.922831 11.636531 6.956080 7.941064 23 C 6.758094 10.190823 11.222218 6.759765 7.983344 24 C 6.291535 9.291912 9.925545 5.608981 7.130491 25 C 4.977337 7.977226 8.987643 4.475256 6.117019 26 C 5.273796 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836244 3.613972 2.350146 4.948673 5.138930 30 C 6.924446 2.343768 3.605938 4.797342 4.699973 31 C 5.611084 1.356890 4.059933 3.683567 3.671840 32 H 8.044513 6.910641 6.815147 4.792799 3.126712 33 H 6.809637 3.411776 5.075106 4.314636 2.133282 34 H 4.117651 4.772266 5.745056 0.977366 3.241520 35 H 2.847756 2.278198 6.220960 3.355115 4.117049 36 H 2.453565 7.246594 10.609806 6.048825 6.882596 37 H 4.423286 8.706651 11.363201 6.571862 7.290607 38 H 6.768760 10.780703 12.682212 7.975343 8.786074 39 H 7.115192 9.734052 9.767978 5.796405 7.455911 40 H 4.919353 7.364943 7.983168 3.631328 5.625811 41 H 6.569714 4.507202 2.584488 2.261353 3.778455 42 H 8.867837 4.502923 2.591051 5.991666 6.106264 43 H 7.360821 2.554630 4.506213 5.763784 5.426075 44 H 4.183505 2.295841 6.145155 3.359359 2.073677 45 H 3.538815 3.824919 6.766914 2.721652 2.044321 46 H 4.193405 4.642266 5.468437 2.623609 5.181681 47 H 3.433336 4.387887 6.569903 3.940017 5.961190 48 H 4.592852 3.471637 4.882130 3.367359 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447054 6.433768 0.000000 9 N 9.150321 11.239182 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923120 0.000000 11 C 2.200591 1.319582 5.666449 11.312899 2.087823 12 C 2.440103 3.603158 3.364683 10.017003 3.477428 13 C 3.301024 4.419555 2.966890 9.999308 4.297000 14 C 4.615759 5.900849 2.476367 10.045214 5.734270 15 C 5.743695 6.938869 3.180574 10.374877 6.789089 16 C 4.730731 6.443269 1.300710 8.885526 6.000415 17 C 6.070675 8.069040 2.302828 7.749366 7.382762 18 C 5.265944 7.383807 1.381671 6.857002 6.569275 19 C 8.226154 10.372594 6.488060 1.157424 9.084213 20 C 5.639473 7.872983 2.467409 5.383526 6.861159 21 C 6.543129 8.787682 3.729532 4.825835 7.719388 22 C 7.257101 9.502113 4.874449 3.505135 8.325939 23 C 7.175853 9.386555 5.086506 2.591364 8.153975 24 C 6.359795 8.533537 4.254308 3.505570 7.342330 25 C 5.539136 7.738091 2.876187 4.826946 6.655053 26 C 4.021792 4.375265 4.426474 11.336553 4.656875 27 C 4.393905 4.490325 5.187811 11.513526 4.782461 28 C 5.474288 5.062745 6.533738 12.828747 5.625657 29 C 6.164369 5.512893 7.204709 13.912299 6.295221 30 C 5.905901 5.415581 6.681762 13.775869 6.200034 31 C 4.901789 4.864571 5.356420 12.552747 5.428494 32 H 2.098323 2.151024 6.363318 9.627824 1.081073 33 H 3.229524 2.146008 6.160068 12.258426 3.146860 34 H 3.252140 5.042282 1.918612 8.150423 4.395666 35 H 5.092260 6.131157 3.316609 10.936796 6.147737 36 H 6.945721 8.963582 3.345303 7.701513 8.242256 37 H 6.913927 9.108399 4.065496 5.629632 8.113076 38 H 8.084699 10.307667 5.830564 3.487447 9.120573 39 H 6.615081 8.680751 4.894461 3.488268 7.478990 40 H 5.133487 7.230785 2.532492 5.639868 6.228334 41 H 4.189755 4.565185 4.939098 10.715165 4.592499 42 H 7.109638 6.236675 8.277316 14.914504 7.118035 43 H 6.699420 6.080231 7.437634 14.682643 6.964950 44 H 3.266325 3.954843 4.073385 10.943955 4.121132 45 H 2.528041 4.182863 2.756400 9.188521 3.751833 46 H 5.641804 6.970864 3.005491 9.657343 6.672815 47 H 6.642234 7.926490 3.474449 10.554650 7.748802 48 H 6.090222 6.952531 4.187053 11.338858 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481668 17 C 7.239479 4.809291 4.825173 3.916770 4.664928 18 C 6.687091 4.391053 4.274783 3.672811 4.350938 19 C 10.359538 8.947368 8.921848 8.919597 9.278009 20 C 7.392651 5.362204 5.284581 4.937099 5.489391 21 C 8.369199 6.395327 6.521593 6.142876 6.775353 22 C 9.241758 7.469144 7.585669 7.340094 7.892964 23 C 9.243442 7.657804 7.619676 7.538487 7.942992 24 C 8.369160 6.821603 6.595824 6.599881 6.886302 25 C 7.401427 5.630750 5.344802 5.240322 5.575411 26 C 3.313426 2.515639 1.525462 2.537343 2.997908 27 C 3.740121 3.584094 2.536407 3.621033 3.662577 28 C 4.397389 4.719193 3.806082 4.763613 4.651696 29 C 4.696386 5.076713 4.348454 5.118537 5.091572 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598931 4.874859 5.922963 34 H 4.404454 2.664627 1.930538 2.481074 3.076185 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162303 5.770435 5.884714 4.952553 5.661433 37 H 8.609440 6.547568 6.810302 6.305183 7.047562 38 H 10.073406 8.327024 8.544632 8.268864 8.870001 39 H 8.619433 7.278160 6.937784 7.076264 7.229401 40 H 6.861638 5.149928 4.633821 4.619384 4.804999 41 H 4.036892 3.830740 2.733548 3.865123 3.816583 42 H 5.526399 6.123677 5.431264 6.168389 6.054336 43 H 4.998190 5.062706 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222874 2.784298 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761673 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989375 8.553696 12.909112 9.548789 30 C 5.870221 8.219310 7.962841 12.722169 9.092856 31 C 4.531564 6.861887 6.611889 11.478687 7.764397 32 H 6.787044 7.986858 7.085079 8.883211 7.166533 33 H 5.739709 7.646859 7.230624 11.274872 8.085932 34 H 2.439525 4.188745 3.174145 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919521 42 H 7.639159 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775829 8.659598 13.610897 9.864586 44 H 3.387169 5.160342 5.010090 9.858277 6.122571 45 H 2.569930 3.956504 3.547399 8.105383 4.479173 46 H 2.769311 4.791208 4.198043 8.597424 5.102110 47 H 2.685092 4.464675 4.392279 9.448365 5.588353 48 H 3.436944 5.698705 5.407165 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031446 9.070349 9.025225 7.924646 6.718111 27 C 8.701722 9.608514 9.365060 8.151020 7.068817 28 C 10.081821 10.989901 10.723907 9.488893 8.429773 29 C 10.838664 11.845698 11.705922 10.526271 9.386618 30 C 10.316415 11.422375 11.444665 10.359959 9.132596 31 C 8.962953 10.091708 10.173518 9.140097 7.882070 32 H 7.934912 8.373555 8.096568 7.338483 6.842638 33 H 9.088293 10.046638 10.107706 9.217918 8.169331 34 H 5.104241 5.995067 5.838662 4.726270 3.538420 35 H 6.797005 8.065397 8.393762 7.543024 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055519 8.680459 7.413505 6.432204 42 H 11.915363 12.911649 12.743475 11.543387 10.425196 43 H 11.040863 12.198904 12.304748 11.266701 10.006844 44 H 7.076357 8.228541 8.539510 7.771678 6.543251 45 H 5.409796 6.502847 6.797637 6.086067 4.904901 46 H 6.455224 7.444999 7.325366 6.172390 4.940680 47 H 6.782788 7.941773 8.097626 7.136108 5.821982 48 H 7.837328 8.942442 8.944962 7.838071 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611895 6.428146 7.187753 7.198984 33 H 3.166881 3.691583 4.096254 4.084701 3.606290 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308996 8.318704 9.600881 10.029840 9.215969 37 H 8.331256 9.142030 10.507921 11.150864 10.504451 38 H 10.045619 10.629545 12.012690 12.838462 12.368653 39 H 8.148545 8.190939 9.476239 10.606169 10.581252 40 H 5.904595 6.138642 7.477516 8.484029 8.322445 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921038 4.976226 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423660 46 H 3.319625 3.649008 4.727625 5.433281 5.217081 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026268 4.983549 0.000000 35 H 2.828096 7.126637 4.779190 3.483165 0.000000 36 H 7.861202 8.797992 8.573839 5.229435 5.211596 37 H 9.129050 8.396011 9.261333 5.631992 6.806413 38 H 11.022546 9.126288 10.880916 7.017256 8.931432 39 H 9.437233 7.384924 9.494988 5.012488 8.081794 40 H 7.130515 6.481920 7.592216 2.756289 5.633057 41 H 3.363428 5.278309 4.255410 3.182954 4.521414 42 H 3.383810 7.965869 4.849040 6.933384 6.052602 43 H 2.132516 7.984660 4.102603 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644980 2.560712 45 H 4.099160 4.603027 3.783540 2.559559 3.028955 46 H 4.242053 7.415978 6.260357 2.653086 3.060131 47 H 4.428566 8.596702 6.840276 3.880974 2.513987 48 H 3.069156 7.887765 5.750825 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814550 10.098916 7.350803 5.456067 42 H 11.091101 12.233115 13.909607 11.582261 9.502342 43 H 9.723649 11.145101 13.113319 11.540809 9.239051 44 H 6.055994 7.086906 9.032294 8.286614 6.107799 45 H 4.864963 5.513095 7.318610 6.655930 4.598919 46 H 5.798736 6.885352 8.468931 6.399690 4.061968 47 H 5.351617 6.963104 8.869837 7.555823 5.164769 48 H 6.691861 8.110827 9.929629 8.105717 5.719956 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975351 4.514474 0.000000 45 H 4.571329 7.187100 6.069809 1.770076 0.000000 46 H 3.490860 6.386949 6.050408 4.763258 4.411895 47 H 4.893539 6.869833 5.982837 4.908569 4.829299 48 H 3.558073 5.131260 4.544437 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453126247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000003 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3514 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000028 0.000000770 0.000000275 2 9 0.000000301 0.000001152 0.000000691 3 9 -0.000000437 0.000000406 -0.000000061 4 8 -0.000000191 0.000000024 -0.000000133 5 7 0.000000655 -0.000000480 0.000000525 6 7 0.000000587 -0.000000482 0.000000075 7 7 0.000001316 -0.000000564 0.000000501 8 7 -0.000000154 -0.000000094 -0.000000093 9 7 -0.000000552 -0.000002119 -0.000001249 10 6 0.000000969 -0.000000659 0.000000224 11 6 0.000000939 -0.000000173 0.000000579 12 6 0.000000595 0.000000344 0.000000391 13 6 0.000000126 0.000000279 0.000000206 14 6 -0.000000195 0.000000680 0.000000146 15 6 -0.000000678 0.000000819 -0.000000065 16 6 -0.000000322 0.000000542 0.000000071 17 6 -0.000000001 0.000000304 0.000000075 18 6 -0.000000198 -0.000000042 -0.000000056 19 6 -0.000000121 -0.000001964 -0.000000707 20 6 -0.000000224 -0.000000502 -0.000000395 21 6 -0.000000059 -0.000000647 -0.000000344 22 6 -0.000000274 -0.000001002 -0.000000465 23 6 -0.000000471 -0.000001301 -0.000000867 24 6 -0.000000509 -0.000001226 -0.000000976 25 6 -0.000000486 -0.000000779 -0.000000568 26 6 0.000000030 0.000000550 0.000000198 27 6 -0.000000252 0.000000396 0.000000098 28 6 -0.000000143 0.000000557 0.000000036 29 6 -0.000000057 0.000000951 0.000000365 30 6 0.000000083 0.000001153 0.000000570 31 6 0.000000237 0.000000911 0.000000455 32 1 0.000001017 -0.000001176 0.000000157 33 1 0.000000922 0.000000214 0.000000576 34 1 -0.000000170 -0.000000138 -0.000000169 35 1 -0.000000018 0.000000960 0.000000386 36 1 -0.000000033 0.000000299 0.000000091 37 1 0.000000119 -0.000000442 -0.000000138 38 1 0.000000011 -0.000001203 -0.000000502 39 1 -0.000000655 -0.000001453 -0.000000960 40 1 -0.000000558 -0.000000681 -0.000000584 41 1 -0.000000312 0.000000082 -0.000000152 42 1 -0.000000078 0.000001107 0.000000387 43 1 0.000000256 0.000001445 0.000000748 44 1 0.000000673 0.000000459 0.000000628 45 1 0.000000540 0.000000036 0.000000313 46 1 -0.000000790 0.000000568 -0.000000253 47 1 -0.000000787 0.000001083 -0.000000048 48 1 -0.000000680 0.000001038 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 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 0.000000429 RMS 0.000000090 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= 3.68D-11 DEPred=-1.20D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.06010120D-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= 2.88362061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00001 -0.00001 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00002 0.00002 1.27262 D6 -0.83468 0.00000 0.00000 0.00002 0.00002 -0.83466 D7 -2.93359 -0.00000 0.00000 0.00002 0.00002 -2.93357 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000339 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-6.491794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978178 7.926511 6.674008 2 9 0 -1.988337 10.819585 2.821608 3 9 0 2.368722 9.374742 -0.053904 4 8 0 1.084367 8.418139 4.471011 5 7 0 1.125667 11.198111 5.088918 6 7 0 2.144308 10.918994 5.933761 7 7 0 2.700463 12.625153 4.565941 8 7 0 -0.492534 7.381466 6.490035 9 7 0 3.769630 4.254509 11.989557 10 6 0 3.060390 11.798009 5.581556 11 6 0 1.478384 12.214620 4.284368 12 6 0 -0.101745 10.427997 5.116289 13 6 0 -0.055007 9.191342 4.180187 14 6 0 -1.351351 8.339588 4.374186 15 6 0 -1.369533 7.118376 3.444128 16 6 0 -1.478630 7.879735 5.803601 17 6 0 -2.193939 7.228509 8.034328 18 6 0 -0.874657 7.012519 7.765525 19 6 0 2.985506 4.722217 11.278201 20 6 0 0.120910 6.429459 8.682174 21 6 0 -0.114432 6.371131 10.060138 22 6 0 0.818311 5.809804 10.914035 23 6 0 2.013881 5.301479 10.396960 24 6 0 2.264268 5.361287 9.023424 25 6 0 1.322255 5.921794 8.177744 26 6 0 0.070375 9.649148 2.730453 27 6 0 1.179553 9.294262 1.966902 28 6 0 1.284315 9.733455 0.659023 29 6 0 0.321860 10.524078 0.058193 30 6 0 -0.789950 10.885343 0.808453 31 6 0 -0.892054 10.445679 2.114847 32 1 0 4.019496 11.849535 6.077720 33 1 0 0.822106 12.620297 3.528106 34 1 0 0.911359 7.972177 5.323320 35 1 0 -2.207657 8.975363 4.141044 36 1 0 -2.744209 7.002687 8.934936 37 1 0 -1.027441 6.781966 10.475342 38 1 0 0.629034 5.770711 11.980297 39 1 0 3.191405 4.966921 8.624125 40 1 0 1.510867 5.962748 7.112260 41 1 0 1.954279 8.676534 2.399730 42 1 0 0.442388 10.846392 -0.968797 43 1 0 -1.578168 11.502438 0.394345 44 1 0 -0.929930 11.080880 4.842103 45 1 0 -0.239470 10.104778 6.147345 46 1 0 -0.487726 6.499151 3.617009 47 1 0 -2.260800 6.514957 3.627521 48 1 0 -1.377710 7.428434 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918399 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647490 4.234263 4.799949 0.000000 5 N 5.482465 3.870529 5.596291 2.848115 0.000000 6 N 5.978528 5.174373 6.187665 3.085026 1.352515 7 N 7.666039 5.318611 5.658462 4.507743 2.188592 8 N 2.551342 5.245517 7.415057 2.763651 4.375898 9 N 9.341927 12.661189 13.161470 9.004165 10.140167 10 C 7.255774 5.836460 6.173251 4.069582 2.084640 11 C 6.630175 4.012972 5.261008 3.821434 1.343503 12 C 4.117983 2.996353 5.826100 2.421316 1.449264 13 C 4.045228 2.869613 4.882174 1.407336 2.499380 14 C 2.847170 2.994435 5.875242 2.438907 3.849365 15 C 3.697695 3.803866 5.594816 2.960658 5.057231 16 C 1.734486 4.218389 7.165719 2.938474 4.278406 17 C 1.718345 6.333289 9.531196 4.985954 5.954239 18 C 2.539999 6.338482 8.788803 4.082568 5.355810 19 C 8.187284 11.551233 12.265521 7.975713 9.148958 20 C 3.984752 7.620260 9.489278 4.755732 6.054838 21 C 4.699588 8.700378 10.838892 6.071713 7.039220 22 C 6.072200 9.922831 11.636505 6.956059 7.941053 23 C 6.758094 10.190840 11.222208 6.759767 7.983390 24 C 6.291532 9.291942 9.925554 5.609009 7.130587 25 C 4.977333 7.977253 8.987656 4.475287 6.117109 26 C 5.273782 2.369921 3.620821 2.360742 3.012521 27 C 6.427621 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668442 29 C 7.836237 3.613972 2.350146 4.948673 5.138932 30 C 6.924432 2.343768 3.605938 4.797342 4.699978 31 C 5.611066 1.356890 4.059933 3.683567 3.671845 32 H 8.044447 6.910652 6.815164 4.792804 3.126712 33 H 6.809588 3.411788 5.075080 4.314624 2.133282 34 H 4.117638 4.772267 5.745053 0.977366 3.241531 35 H 2.847753 2.278194 6.220960 3.355115 4.117052 36 H 2.453566 7.246574 10.609804 6.048811 6.882541 37 H 4.423291 8.706626 11.363161 6.571818 7.290527 38 H 6.768764 10.780694 12.682174 7.975311 8.786036 39 H 7.115188 9.734095 9.768003 5.796454 7.456051 40 H 4.919346 7.364984 7.983203 3.631397 5.625951 41 H 6.569712 4.507202 2.584488 2.261353 3.778449 42 H 8.867832 4.502923 2.591051 5.991666 6.106266 43 H 7.360805 2.554630 4.506214 5.763784 5.426081 44 H 4.183448 2.295844 6.145152 3.359358 2.073678 45 H 3.538749 3.824920 6.766912 2.721651 2.044320 46 H 4.193441 4.642268 5.468448 2.623607 5.181677 47 H 3.433395 4.387888 6.569912 3.940016 5.961189 48 H 4.592885 3.471642 4.882137 3.367356 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447076 6.433787 0.000000 9 N 9.150394 11.239256 7.628149 0.000000 10 C 1.317543 1.358377 5.740597 9.923200 0.000000 11 C 2.200591 1.319582 5.666469 11.312963 2.087823 12 C 2.440102 3.603158 3.364705 10.017052 3.477428 13 C 3.301028 4.419556 2.966898 9.999322 4.297004 14 C 4.615761 5.900851 2.476364 10.045208 5.734272 15 C 5.743696 6.938870 3.180549 10.374830 6.789092 16 C 4.730721 6.443261 1.300711 8.885526 6.000406 17 C 6.070622 8.068993 2.302828 7.749366 7.382709 18 C 5.265934 7.383798 1.381671 6.857002 6.569264 19 C 8.226220 10.372660 6.488058 1.157424 9.084283 20 C 5.639489 7.872997 2.467409 5.383526 6.861173 21 C 6.543085 8.787640 3.729527 4.825836 7.719339 22 C 7.257082 9.502094 4.874445 3.505136 8.325915 23 C 7.175907 9.386607 5.086505 2.591364 8.154030 24 C 6.359915 8.533649 4.254309 3.505570 7.342456 25 C 5.539245 7.738191 2.876189 4.826946 6.655164 26 C 4.021801 4.375269 4.426477 11.336562 4.656885 27 C 4.393914 4.490324 5.187812 11.513524 4.782470 28 C 5.474299 5.062747 6.533738 12.828743 5.625669 29 C 6.164380 5.512900 7.204710 13.912300 6.295235 30 C 5.905912 5.415593 6.681765 13.775879 6.200048 31 C 4.901798 4.864581 5.356424 12.552760 5.428506 32 H 2.098323 2.151024 6.363337 9.627912 1.081073 33 H 3.229524 2.146008 6.160085 12.258485 3.146860 34 H 3.252158 5.042291 1.918614 8.150429 4.395681 35 H 5.092262 6.131162 3.316612 10.936800 6.147741 36 H 6.945654 8.963520 3.345303 7.701513 8.242186 37 H 6.913824 9.108300 4.065489 5.629634 8.112965 38 H 8.084644 10.307612 5.830560 3.487449 9.120510 39 H 6.615259 8.680922 4.894464 3.488267 7.479182 40 H 5.133662 7.230942 2.532497 5.639869 6.228510 41 H 4.189763 4.565178 4.939098 10.715157 4.592505 42 H 7.109649 6.236683 8.277316 14.914503 7.118049 43 H 6.699431 6.080246 7.437638 14.682656 6.964965 44 H 3.266323 3.954845 4.073408 10.944008 4.121131 45 H 2.528036 4.182862 2.756429 9.188579 3.751829 46 H 5.641805 6.970863 3.005459 9.657281 6.672815 47 H 6.642234 7.926492 3.474420 10.554590 7.748804 48 H 6.090227 6.952535 4.187031 11.338810 6.994678 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799099 2.544343 1.563212 0.000000 15 C 5.898164 3.918800 2.562606 1.535153 0.000000 16 C 5.462896 2.976886 2.526359 1.506947 2.481669 17 C 7.239438 4.809256 4.825158 3.916770 4.664945 18 C 6.687086 4.391051 4.274780 3.672809 4.350928 19 C 10.359596 8.947413 8.921861 8.919592 9.277965 20 C 7.392667 5.362221 5.284585 4.937095 5.489368 21 C 8.369167 6.395308 6.521576 6.142869 6.775341 22 C 9.241746 7.469142 7.585658 7.340086 7.892943 23 C 9.243488 7.657843 7.619686 7.538481 7.942952 24 C 8.369256 6.821677 6.595855 6.599878 6.886249 25 C 7.401515 5.630821 5.344835 5.240320 5.575361 26 C 3.313425 2.515639 1.525462 2.537343 2.997911 27 C 3.740113 3.584092 2.536407 3.621035 3.662582 28 C 4.397382 4.719191 3.806082 4.763616 4.651704 29 C 4.696386 5.076713 4.348454 5.118538 5.091578 30 C 4.358246 4.386370 3.844265 4.417069 4.633868 31 C 3.668099 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221895 6.638355 7.639457 33 H 1.080373 2.860421 3.598926 4.874858 5.922961 34 H 4.404460 2.664638 1.930539 2.481069 3.076168 35 H 4.909198 2.737902 2.163812 1.091708 2.153264 36 H 8.162250 5.770392 5.884697 4.952554 5.661456 37 H 8.609359 6.547512 6.810265 6.305173 7.047565 38 H 10.073366 8.327002 8.544609 8.268856 8.869986 39 H 8.619576 7.278263 6.937832 7.076263 7.229335 40 H 6.861774 5.150036 4.633879 4.619384 4.804932 41 H 4.036879 3.830737 2.733548 3.865126 3.816588 42 H 5.526398 6.123676 5.431264 6.168390 6.054343 43 H 4.998199 5.062707 4.689753 5.088635 5.344596 44 H 2.719635 1.089644 2.184943 2.812690 4.224810 45 H 3.297445 1.089273 2.176718 2.737931 4.183661 46 H 6.080917 4.222872 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027103 2.500914 3.716478 1.399133 22 C 5.973031 4.402169 3.771708 2.451978 2.418997 23 C 6.320126 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933603 3.763207 2.452063 2.418972 25 C 4.161136 3.753891 2.487173 3.717287 1.398358 26 C 3.869687 6.254414 5.761670 10.287693 6.766973 27 C 4.877200 7.243027 6.561261 10.529261 7.377174 28 C 6.126730 8.530423 7.909931 11.864800 8.754475 29 C 6.576019 8.989369 8.553693 12.909112 9.548787 30 C 5.870218 8.219300 7.962838 12.722178 9.092857 31 C 4.531560 6.861876 6.611887 11.478699 7.764399 32 H 6.787035 7.986800 7.085065 8.883288 7.166546 33 H 5.739703 7.646826 7.230622 11.274925 8.085948 34 H 2.439521 4.188733 3.174139 7.094006 3.779773 35 H 2.120372 4.267241 4.332033 9.797816 5.703132 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820149 2.742019 2.723896 4.581581 2.158338 38 H 6.858703 5.066066 4.644080 2.673057 3.401434 39 H 6.184584 5.870654 4.631903 2.673274 3.401518 40 H 3.784775 4.022183 2.686912 4.590048 2.148122 41 H 4.899601 7.145151 6.289958 9.773806 6.919515 42 H 7.639158 10.054629 9.629204 13.927021 10.618563 43 H 6.511063 8.775819 8.659596 13.610909 9.864588 44 H 3.387164 5.160308 5.010091 9.858326 6.122591 45 H 2.569921 3.956460 3.547398 8.105437 4.479196 46 H 2.769311 4.791225 4.198029 8.597366 5.102077 47 H 2.685095 4.464704 4.392270 9.448309 5.588325 48 H 3.436945 5.698721 5.407156 10.257720 6.537262 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031427 9.070336 9.025230 7.924671 6.718136 27 C 8.701699 9.608493 9.365058 8.151037 7.068837 28 C 10.081799 10.989880 10.723903 9.488907 8.429789 29 C 10.838645 11.845682 11.705921 10.526288 9.386635 30 C 10.316400 11.422364 11.444671 10.359981 9.132616 31 C 8.962939 10.091699 10.173527 9.140123 7.882095 32 H 7.934855 8.373524 8.096627 7.338622 6.842757 33 H 9.088268 10.046631 10.107749 9.218003 8.169408 34 H 5.104217 5.995049 5.838665 4.726297 3.538452 35 H 6.797006 8.065399 8.393765 7.543030 6.170860 36 H 2.929278 4.246334 5.260328 5.271325 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262947 9.055493 8.680451 7.413520 6.432222 42 H 11.915344 12.911632 12.743473 11.543401 10.425212 43 H 11.040851 12.198897 12.304757 11.266724 10.006865 44 H 7.076345 8.228545 8.539552 7.771750 6.543318 45 H 5.409778 6.502849 6.797683 6.086151 4.904983 46 H 6.455203 7.444967 7.325312 6.172320 4.940615 47 H 6.782783 7.941754 8.097576 7.136033 5.821912 48 H 7.837315 8.942420 8.944922 7.838019 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625073 5.611909 6.428163 7.187771 7.199001 33 H 3.166871 3.691563 4.096234 4.084689 3.606288 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762822 4.037546 4.989292 5.046449 4.094396 36 H 7.308983 8.318696 9.600876 10.029832 9.215957 37 H 8.331221 9.141992 10.507884 11.150831 10.504421 38 H 10.045595 10.629514 12.012659 12.838436 12.368633 39 H 8.148586 8.190974 9.476269 10.606200 10.581287 40 H 5.904642 6.138686 7.477554 8.484064 8.322481 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921035 4.976224 4.040812 45 H 3.461033 4.488504 5.708018 6.129329 5.423659 46 H 3.319630 3.649016 4.727634 5.433290 5.217088 47 H 4.007776 4.724216 5.633697 5.956785 5.404703 48 H 2.671911 3.194788 3.927241 4.236251 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465175 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026285 4.983551 0.000000 35 H 2.828093 7.126641 4.779195 3.483163 0.000000 36 H 7.861188 8.797916 8.573794 5.229422 5.211596 37 H 9.129019 8.395887 9.261265 5.631951 6.806411 38 H 11.022528 9.126213 10.880884 7.017229 8.931433 39 H 9.437273 7.385140 9.495112 5.012533 8.081800 40 H 7.130556 6.482110 7.592332 2.756360 5.633063 41 H 3.363428 5.278320 4.255387 3.182951 4.521414 42 H 3.383810 7.965889 4.849027 6.933382 6.052600 43 H 2.132515 7.984677 4.102608 6.554029 4.562907 44 H 2.800507 5.158914 2.676943 3.644990 2.560716 45 H 4.099160 4.603022 3.783542 2.559572 3.028957 46 H 4.242058 7.415980 6.260351 2.653063 3.060131 47 H 4.428569 8.596704 6.840276 3.880956 2.513987 48 H 3.069162 7.887773 5.750824 3.754134 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317081 0.000000 38 H 4.708584 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744396 4.292371 4.950989 2.470145 0.000000 41 H 8.221098 8.814508 10.098878 7.350837 5.456114 42 H 11.091095 12.233082 13.909580 11.582290 9.502374 43 H 9.723636 11.145074 13.113304 11.540845 9.239085 44 H 6.055951 7.086858 9.032280 8.286712 6.107895 45 H 4.864910 5.513034 7.318590 6.656043 4.599038 46 H 5.798759 6.885348 8.468906 6.399605 4.061882 47 H 5.351656 6.963126 8.869832 7.555727 5.164670 48 H 6.691882 8.110828 9.929613 8.105653 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975349 4.514474 0.000000 45 H 4.571327 7.187099 6.069809 1.770076 0.000000 46 H 3.490867 6.386958 6.050414 4.763259 4.411890 47 H 4.893545 6.869840 5.982841 4.908572 4.829297 48 H 3.558076 5.131268 4.544444 4.417573 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724517 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450621748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000015 0.000026 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3111 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000123 0.000000741 0.000000312 2 9 0.000000382 0.000001159 0.000000669 3 9 -0.000000322 0.000000346 -0.000000148 4 8 -0.000000099 -0.000000114 -0.000000115 5 7 0.000000739 0.000000035 0.000000370 6 7 0.000000848 -0.000000650 0.000000309 7 7 0.000001076 -0.000000471 0.000000513 8 7 -0.000000277 0.000000247 -0.000000166 9 7 -0.000000389 -0.000002188 -0.000001076 10 6 0.000000985 -0.000000929 0.000000166 11 6 0.000000819 -0.000000220 0.000000433 12 6 0.000000508 0.000000093 0.000000343 13 6 -0.000000069 0.000000403 0.000000082 14 6 -0.000000161 0.000000720 0.000000163 15 6 -0.000000645 0.000000868 -0.000000028 16 6 0.000000118 0.000000323 0.000000133 17 6 -0.000000052 0.000000234 0.000000019 18 6 -0.000000205 -0.000000078 -0.000000014 19 6 -0.000000676 -0.000001657 -0.000001248 20 6 -0.000000223 -0.000000499 -0.000000399 21 6 -0.000000051 -0.000000724 -0.000000308 22 6 0.000000015 -0.000001202 -0.000000592 23 6 -0.000000334 -0.000001366 -0.000000709 24 6 -0.000000494 -0.000001172 -0.000000611 25 6 -0.000000436 -0.000000750 -0.000000532 26 6 0.000000026 0.000000572 0.000000273 27 6 -0.000000162 0.000000358 0.000000016 28 6 -0.000000378 0.000000604 0.000000207 29 6 -0.000000014 0.000000961 0.000000329 30 6 0.000000155 0.000001150 0.000000526 31 6 0.000000147 0.000000936 0.000000512 32 1 0.000001048 -0.000001190 0.000000148 33 1 0.000000967 0.000000224 0.000000707 34 1 -0.000000173 -0.000000169 -0.000000145 35 1 -0.000000028 0.000000983 0.000000391 36 1 -0.000000045 0.000000273 0.000000113 37 1 0.000000044 -0.000000510 -0.000000139 38 1 -0.000000054 -0.000001258 -0.000000560 39 1 -0.000000674 -0.000001345 -0.000000968 40 1 -0.000000532 -0.000000606 -0.000000612 41 1 -0.000000325 0.000000057 -0.000000189 42 1 -0.000000099 0.000001103 0.000000405 43 1 0.000000270 0.000001459 0.000000750 44 1 0.000000677 0.000000492 0.000000583 45 1 0.000000537 0.000000063 0.000000366 46 1 -0.000000818 0.000000571 -0.000000255 47 1 -0.000000815 0.000001079 -0.000000039 48 1 -0.000000686 0.000001043 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002188 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 0.000000323 RMS 0.000000069 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -6.37D-12 DEPred=-6.49D-11 R= 9.81D-02 Trust test= 9.81D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.15523935D-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= 2.88362070D-03 Quartic linear search produced a step of -0.49391. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56254 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.240017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926471 6.673993 2 9 0 -1.988330 10.819602 2.821620 3 9 0 2.368706 9.374733 -0.053914 4 8 0 1.084361 8.418124 4.471002 5 7 0 1.125683 11.198095 5.088919 6 7 0 2.144329 10.918965 5.933753 7 7 0 2.700487 12.625128 4.565940 8 7 0 -0.492536 7.381473 6.490037 9 7 0 3.769642 4.254560 11.989575 10 6 0 3.060415 11.797974 5.581546 11 6 0 1.478403 12.214606 4.284372 12 6 0 -0.101734 10.427989 5.116292 13 6 0 -0.055008 9.191338 4.180186 14 6 0 -1.351358 8.339593 4.374187 15 6 0 -1.369555 7.118388 3.444120 16 6 0 -1.478635 7.879730 5.803598 17 6 0 -2.193951 7.228473 8.034315 18 6 0 -0.874662 7.012508 7.765520 19 6 0 2.985514 4.722257 11.278214 20 6 0 0.120908 6.429461 8.682174 21 6 0 -0.114452 6.371102 10.060133 22 6 0 0.818293 5.809788 10.914035 23 6 0 2.013886 5.301506 10.396969 24 6 0 2.264291 5.361344 9.023438 25 6 0 1.322275 5.921838 8.177753 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179544 9.294255 1.966896 28 6 0 1.284304 9.733452 0.659019 29 6 0 0.321854 10.524086 0.058195 30 6 0 -0.789950 10.885357 0.808461 31 6 0 -0.892053 10.445689 2.114854 32 1 0 4.019525 11.849490 6.077704 33 1 0 0.822123 12.620293 3.528118 34 1 0 0.911356 7.972169 5.323316 35 1 0 -2.207660 8.975377 4.141054 36 1 0 -2.744224 7.002634 8.934916 37 1 0 -1.027480 6.781904 10.475332 38 1 0 0.629003 5.770671 11.980293 39 1 0 3.191445 4.967011 8.624146 40 1 0 1.510902 5.962815 7.112273 41 1 0 1.954267 8.676519 2.399719 42 1 0 0.442381 10.846403 -0.968794 43 1 0 -1.578164 11.502461 0.394358 44 1 0 -0.929915 11.080879 4.842112 45 1 0 -0.239457 10.104767 6.147348 46 1 0 -0.487753 6.499154 3.616992 47 1 0 -2.260827 6.514974 3.627514 48 1 0 -1.377736 7.428452 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918415 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647497 4.234263 4.799949 0.000000 5 N 5.482497 3.870527 5.596292 2.848117 0.000000 6 N 5.978561 5.174371 6.187661 3.085025 1.352515 7 N 7.666072 5.318607 5.658462 4.507744 2.188592 8 N 2.551342 5.245513 7.415057 2.763648 4.375885 9 N 9.341927 12.661177 13.161474 9.004162 10.140131 10 C 7.255808 5.836457 6.173246 4.069580 2.084640 11 C 6.630206 4.012969 5.261012 3.821436 1.343503 12 C 4.118013 2.996352 5.826101 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875242 2.438907 3.849365 15 C 3.697674 3.803863 5.594813 2.960660 5.057232 16 C 1.734486 4.218392 7.165718 2.938474 4.278410 17 C 1.718345 6.333299 9.531197 4.985960 5.954261 18 C 2.539999 6.338483 8.788805 4.082570 5.355811 19 C 8.187284 11.551221 12.265525 7.975710 9.148925 20 C 3.984752 7.620257 9.489281 4.755732 6.054827 21 C 4.699587 8.700381 10.838903 6.071724 7.039231 22 C 6.072199 9.922830 11.636517 6.956068 7.941053 23 C 6.758094 10.190831 11.222212 6.759764 7.983362 24 C 6.291533 9.291927 9.925548 5.608994 7.130535 25 C 4.977335 7.977240 8.987649 4.475271 6.117061 26 C 5.273790 2.369921 3.620821 2.360742 3.012520 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948672 5.138931 30 C 6.924441 2.343768 3.605938 4.797342 4.699977 31 C 5.611077 1.356890 4.059933 3.683567 3.671843 32 H 8.044481 6.910649 6.815156 4.792802 3.126712 33 H 6.809617 3.411784 5.075089 4.314629 2.133282 34 H 4.117645 4.772267 5.745055 0.977366 3.241524 35 H 2.847755 2.278195 6.220961 3.355115 4.117050 36 H 2.453566 7.246585 10.609805 6.048818 6.882570 37 H 4.423289 8.706638 11.363179 6.571838 7.290562 38 H 6.768762 10.780697 12.682191 7.975325 8.786049 39 H 7.115189 9.734074 9.767990 5.796429 7.455978 40 H 4.919349 7.364964 7.983185 3.631362 5.625879 41 H 6.569714 4.507202 2.584488 2.261353 3.778451 42 H 8.867836 4.502923 2.591051 5.991666 6.106265 43 H 7.360815 2.554630 4.506214 5.763783 5.426079 44 H 4.183481 2.295842 6.145152 3.359359 2.073677 45 H 3.538785 3.824919 6.766913 2.721653 2.044320 46 H 4.193421 4.642264 5.468443 2.623609 5.181679 47 H 3.433362 4.387885 6.569909 3.940017 5.961189 48 H 4.592867 3.471636 4.882136 3.367359 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433775 0.000000 9 N 9.150351 11.239211 7.628150 0.000000 10 C 1.317543 1.358377 5.740583 9.923151 0.000000 11 C 2.200591 1.319582 5.666457 11.312925 2.087823 12 C 2.440102 3.603158 3.364693 10.017025 3.477428 13 C 3.301027 4.419555 2.966893 9.999314 4.297002 14 C 4.615759 5.900850 2.476366 10.045211 5.734271 15 C 5.743696 6.938870 3.180564 10.374857 6.789091 16 C 4.730725 6.443265 1.300711 8.885526 6.000410 17 C 6.070648 8.069017 2.302828 7.749366 7.382735 18 C 5.265936 7.383800 1.381671 6.857002 6.569266 19 C 8.226180 10.372619 6.488059 1.157424 9.084239 20 C 5.639476 7.872985 2.467409 5.383526 6.861161 21 C 6.543100 8.787655 3.729529 4.825835 7.719356 22 C 7.257084 9.502096 4.874447 3.505135 8.325919 23 C 7.175874 9.386574 5.086506 2.591364 8.153994 24 C 6.359850 8.533587 4.254308 3.505570 7.342387 25 C 5.539186 7.738136 2.876189 4.826946 6.655103 26 C 4.021798 4.375268 4.426475 11.336556 4.656881 27 C 4.393910 4.490324 5.187811 11.513523 4.782466 28 C 5.474295 5.062745 6.533738 12.828743 5.625664 29 C 6.164376 5.512897 7.204709 13.912297 6.295230 30 C 5.905908 5.415589 6.681763 13.775873 6.200043 31 C 4.901795 4.864578 5.356422 12.552752 5.428502 32 H 2.098323 2.151024 6.363323 9.627857 1.081073 33 H 3.229524 2.146008 6.160074 12.258450 3.146860 34 H 3.252147 5.042284 1.918612 8.150425 4.395671 35 H 5.092260 6.131159 3.316610 10.936797 6.147738 36 H 6.945687 8.963552 3.345303 7.701513 8.242221 37 H 6.913869 9.108343 4.065492 5.629633 8.113013 38 H 8.084664 10.307631 5.830562 3.487448 9.120532 39 H 6.615166 8.680831 4.894463 3.488268 7.479080 40 H 5.133572 7.230860 2.532495 5.639868 6.228419 41 H 4.189759 4.565180 4.939098 10.715159 4.592502 42 H 7.109645 6.236680 8.277316 14.914502 7.118044 43 H 6.699427 6.080241 7.437636 14.682648 6.964960 44 H 3.266324 3.954845 4.073396 10.943980 4.121131 45 H 2.528038 4.182863 2.756413 9.188548 3.751831 46 H 5.641806 6.970863 3.005478 9.657316 6.672816 47 H 6.642234 7.926491 3.474437 10.554624 7.748803 48 H 6.090226 6.952534 4.187044 11.338838 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976889 2.526361 1.506948 2.481668 17 C 7.239460 4.809275 4.825166 3.916770 4.664937 18 C 6.687087 4.391052 4.274781 3.672810 4.350935 19 C 10.359561 8.947388 8.921853 8.919595 9.277990 20 C 7.392656 5.362211 5.284582 4.937097 5.489382 21 C 8.369178 6.395315 6.521583 6.142872 6.775349 22 C 9.241747 7.469140 7.585662 7.340090 7.892956 23 C 9.243460 7.657821 7.619679 7.538485 7.942975 24 C 8.369204 6.821639 6.595839 6.599880 6.886279 25 C 7.401467 5.630785 5.344818 5.240321 5.575389 26 C 3.313426 2.515639 1.525462 2.537343 2.997909 27 C 3.740115 3.584093 2.536407 3.621034 3.662580 28 C 4.397384 4.719192 3.806082 4.763615 4.651701 29 C 4.696386 5.076713 4.348454 5.118538 5.091575 30 C 4.358244 4.386370 3.844265 4.417069 4.633865 31 C 3.668097 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221893 6.638353 7.639456 33 H 1.080373 2.860420 3.598928 4.874858 5.922961 34 H 4.404454 2.664632 1.930538 2.481073 3.076179 35 H 4.909196 2.737900 2.163812 1.091708 2.153264 36 H 8.162278 5.770415 5.884706 4.952553 5.661444 37 H 8.609395 6.547537 6.810282 6.305178 7.047565 38 H 10.073380 8.327010 8.544619 8.268860 8.869996 39 H 8.619500 7.278210 6.937808 7.076264 7.229372 40 H 6.861704 5.149982 4.633850 4.619385 4.804969 41 H 4.036883 3.830738 2.733548 3.865125 3.816588 42 H 5.526398 6.123676 5.431264 6.168390 6.054339 43 H 4.998196 5.062707 4.689753 5.088635 5.344592 44 H 2.719634 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737931 4.183662 46 H 6.080918 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869688 6.254420 5.761671 10.287688 6.766972 27 C 4.877200 7.243030 6.561263 10.529261 7.377175 28 C 6.126729 8.530426 7.909932 11.864801 8.754477 29 C 6.576020 8.989373 8.553695 12.909110 9.548788 30 C 5.870220 8.219306 7.962839 12.722172 9.092856 31 C 4.531562 6.861882 6.611888 11.478692 7.764397 32 H 6.787039 7.986827 7.085068 8.883239 7.166533 33 H 5.739707 7.646844 7.230623 11.274893 8.085938 34 H 2.439523 4.188738 3.174141 7.094003 3.779773 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289960 9.773808 6.919517 42 H 7.639159 10.054632 9.629205 13.927020 10.618564 43 H 6.511065 8.775825 8.659597 13.610902 9.864586 44 H 3.387168 5.160327 5.010091 9.858300 6.122581 45 H 2.569926 3.956483 3.547398 8.105408 4.479183 46 H 2.769311 4.791217 4.198038 8.597399 5.102097 47 H 2.685093 4.464689 4.392276 9.448341 5.588342 48 H 3.436944 5.698712 5.407162 10.257746 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031435 9.070341 9.025226 7.924658 6.718123 27 C 8.701709 9.608502 9.365058 8.151027 7.068827 28 C 10.081809 10.989889 10.723904 9.488899 8.429781 29 C 10.838653 11.845688 11.705920 10.526279 9.386626 30 C 10.316406 11.422368 11.444666 10.359969 9.132606 31 C 8.962945 10.091702 10.173521 9.140110 7.882082 32 H 7.934875 8.373529 8.096588 7.338545 6.842691 33 H 9.088277 10.046630 10.107723 9.217957 8.169367 34 H 5.104227 5.995056 5.838662 4.726282 3.538435 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929274 4.246331 5.260328 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055505 8.680454 7.413512 6.432212 42 H 11.915352 12.911639 12.743472 11.543393 10.425204 43 H 11.040856 12.198899 12.304751 11.266712 10.006854 44 H 7.076350 8.228541 8.539529 7.771713 6.543284 45 H 5.409785 6.502845 6.797658 6.086108 4.904941 46 H 6.455217 7.444987 7.325343 6.172359 4.940651 47 H 6.782788 7.941767 8.097605 7.136074 5.821950 48 H 7.837323 8.942433 8.944945 7.838048 6.554891 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625068 5.611903 6.428156 7.187764 7.198995 33 H 3.166875 3.691570 4.096241 4.084693 3.606289 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037548 4.989294 5.046452 4.094399 36 H 7.308990 8.318700 9.600879 10.029837 9.215964 37 H 8.331237 9.142009 10.507900 11.150846 10.504435 38 H 10.045605 10.629528 12.012672 12.838447 12.368641 39 H 8.148565 8.190956 9.476254 10.606184 10.581269 40 H 5.904618 6.138664 7.477535 8.484046 8.322463 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921035 4.976224 4.040812 45 H 3.461033 4.488504 5.708019 6.129330 5.423659 46 H 3.319627 3.649012 4.727629 5.433284 5.217083 47 H 4.007774 4.724215 5.633695 5.956782 5.404700 48 H 2.671909 3.194788 3.927239 4.236248 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026274 4.983548 0.000000 35 H 2.828095 7.126638 4.779193 3.483164 0.000000 36 H 7.861196 8.797953 8.573819 5.229428 5.211596 37 H 9.129033 8.395941 9.261295 5.631970 6.806411 38 H 11.022535 9.126239 10.880895 7.017241 8.931432 39 H 9.437253 7.385025 9.495046 5.012510 8.081797 40 H 7.130536 6.482011 7.592272 2.756325 5.633061 41 H 3.363428 5.278315 4.255395 3.182953 4.521415 42 H 3.383810 7.965881 4.849032 6.933383 6.052602 43 H 2.132515 7.984671 4.102607 6.554029 4.562910 44 H 2.800506 5.158915 2.676941 3.644985 2.560713 45 H 4.099160 4.603025 3.783541 2.559565 3.028954 46 H 4.242054 7.415980 6.260353 2.653078 3.060131 47 H 4.428567 8.596703 6.840276 3.880967 2.513987 48 H 3.069157 7.887771 5.750824 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317070 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814527 10.098895 7.350819 5.456091 42 H 11.091099 12.233097 13.909592 11.582275 9.502358 43 H 9.723644 11.145086 13.113310 11.540827 9.239068 44 H 6.055976 7.086880 9.032285 8.286662 6.107847 45 H 4.864938 5.513061 7.318597 6.655987 4.598979 46 H 5.798747 6.885352 8.468922 6.399652 4.061929 47 H 5.351635 6.963117 8.869838 7.555779 5.164723 48 H 6.691871 8.110829 9.929624 8.105689 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479367 5.975349 4.514473 0.000000 45 H 4.571328 7.187099 6.069808 1.770076 0.000000 46 H 3.490864 6.386952 6.050409 4.763259 4.411893 47 H 4.893544 6.869837 5.982838 4.908570 4.829297 48 H 3.558078 5.131264 4.544438 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452648282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000024 0.000000803 0.000000307 2 9 0.000000337 0.000001155 0.000000694 3 9 -0.000000404 0.000000377 -0.000000088 4 8 -0.000000136 -0.000000024 -0.000000136 5 7 0.000000628 -0.000000040 0.000000208 6 7 0.000001046 -0.000000723 0.000000491 7 7 0.000000862 -0.000000624 0.000000444 8 7 -0.000000239 0.000000019 -0.000000132 9 7 -0.000000478 -0.000002157 -0.000001167 10 6 0.000000964 -0.000000803 0.000000194 11 6 0.000001087 0.000000106 0.000000374 12 6 0.000000341 0.000000044 0.000000364 13 6 0.000000040 0.000000334 0.000000212 14 6 -0.000000178 0.000000674 0.000000171 15 6 -0.000000615 0.000000844 -0.000000055 16 6 -0.000000101 0.000000483 0.000000111 17 6 -0.000000023 0.000000263 0.000000070 18 6 -0.000000189 -0.000000046 -0.000000067 19 6 -0.000000351 -0.000001831 -0.000000940 20 6 -0.000000223 -0.000000514 -0.000000363 21 6 -0.000000055 -0.000000664 -0.000000351 22 6 -0.000000214 -0.000001078 -0.000000513 23 6 -0.000000393 -0.000001343 -0.000000756 24 6 -0.000000490 -0.000001181 -0.000000887 25 6 -0.000000476 -0.000000773 -0.000000559 26 6 0.000000004 0.000000558 0.000000273 27 6 -0.000000143 0.000000365 -0.000000001 28 6 -0.000000265 0.000000605 0.000000079 29 6 -0.000000044 0.000000942 0.000000383 30 6 0.000000158 0.000001144 0.000000520 31 6 0.000000152 0.000000971 0.000000435 32 1 0.000001017 -0.000001201 0.000000152 33 1 0.000000999 0.000000150 0.000000743 34 1 -0.000000193 -0.000000166 -0.000000156 35 1 -0.000000037 0.000000954 0.000000378 36 1 -0.000000039 0.000000287 0.000000100 37 1 0.000000095 -0.000000478 -0.000000142 38 1 -0.000000019 -0.000001229 -0.000000524 39 1 -0.000000657 -0.000001411 -0.000000964 40 1 -0.000000543 -0.000000643 -0.000000585 41 1 -0.000000314 0.000000066 -0.000000157 42 1 -0.000000091 0.000001100 0.000000408 43 1 0.000000264 0.000001443 0.000000756 44 1 0.000000695 0.000000488 0.000000607 45 1 0.000000554 0.000000055 0.000000364 46 1 -0.000000819 0.000000575 -0.000000258 47 1 -0.000000802 0.000001085 -0.000000044 48 1 -0.000000684 0.000001038 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 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 0.000000324 RMS 0.000000039 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= -7.28D-12 DEPred=-3.24D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.96667060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362065D-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 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 0.00000 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2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 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D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000020 0.000004 NO Predicted change in Energy=-6.682385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978182 7.926498 6.674003 2 9 0 -1.988331 10.819593 2.821615 3 9 0 2.368717 9.374738 -0.053908 4 8 0 1.084367 8.418131 4.471008 5 7 0 1.125673 11.198108 5.088914 6 7 0 2.144326 10.918985 5.933743 7 7 0 2.700461 12.625157 4.565932 8 7 0 -0.492534 7.381468 6.490037 9 7 0 3.769629 4.254520 11.989567 10 6 0 3.060402 11.798004 5.581534 11 6 0 1.478380 12.214625 4.284369 12 6 0 -0.101738 10.427992 5.116292 13 6 0 -0.055004 9.191340 4.180187 14 6 0 -1.351351 8.339589 4.374187 15 6 0 -1.369540 7.118380 3.444126 16 6 0 -1.478630 7.879733 5.803601 17 6 0 -2.193943 7.228497 8.034324 18 6 0 -0.874658 7.012515 7.765524 19 6 0 2.985504 4.722226 11.278209 20 6 0 0.120909 6.429458 8.682176 21 6 0 -0.114442 6.371117 10.060138 22 6 0 0.818300 5.809793 10.914037 23 6 0 2.013879 5.301484 10.396966 24 6 0 2.264275 5.361306 9.023433 25 6 0 1.322262 5.921809 8.177750 26 6 0 0.070377 9.649148 2.730455 27 6 0 1.179551 9.294258 1.966900 28 6 0 1.284312 9.733453 0.659022 29 6 0 0.321859 10.524081 0.058195 30 6 0 -0.789948 10.885349 0.808457 31 6 0 -0.892051 10.445683 2.114852 32 1 0 4.019514 11.849527 6.077687 33 1 0 0.822092 12.620308 3.528119 34 1 0 0.911360 7.972171 5.323318 35 1 0 -2.207655 8.975369 4.141049 36 1 0 -2.744215 7.002670 8.934929 37 1 0 -1.027459 6.781938 10.475339 38 1 0 0.629017 5.770689 11.980297 39 1 0 3.191419 4.966952 8.624136 40 1 0 1.510881 5.962773 7.112268 41 1 0 1.954276 8.676527 2.399726 42 1 0 0.442386 10.846397 -0.968795 43 1 0 -1.578165 11.502448 0.394352 44 1 0 -0.929924 11.080875 4.842112 45 1 0 -0.239456 10.104771 6.147348 46 1 0 -0.487735 6.499151 3.617004 47 1 0 -2.260809 6.514964 3.627519 48 1 0 -1.377717 7.428440 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918403 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647493 4.234263 4.799949 0.000000 5 N 5.482478 3.870522 5.596290 2.848121 0.000000 6 N 5.978549 5.174367 6.187650 3.085025 1.352516 7 N 7.666051 5.318597 5.658462 4.507753 2.188592 8 N 2.551342 5.245515 7.415059 2.763651 4.375898 9 N 9.341927 12.661186 13.161477 9.004167 10.140164 10 C 7.255793 5.836449 6.173237 4.069585 2.084640 11 C 6.630183 4.012960 5.261018 3.821446 1.343503 12 C 4.117993 2.996352 5.826101 2.421317 1.449264 13 C 4.045232 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875242 2.438907 3.849366 15 C 3.697687 3.803866 5.594815 2.960658 5.057232 16 C 1.734486 4.218389 7.165719 2.938474 4.278409 17 C 1.718345 6.333291 9.531197 4.985957 5.954251 18 C 2.539999 6.338482 8.788806 4.082570 5.355816 19 C 8.187284 11.551229 12.265528 7.975715 9.148956 20 C 3.984752 7.620259 9.489282 4.755734 6.054841 21 C 4.699588 8.700379 10.838899 6.071720 7.039233 22 C 6.072200 9.922831 11.636514 6.956066 7.941063 23 C 6.758094 10.190837 11.222214 6.759768 7.983389 24 C 6.291533 9.291937 9.925556 5.609005 7.130576 25 C 4.977334 7.977248 8.987657 4.475283 6.117098 26 C 5.273785 2.369921 3.620821 2.360742 3.012518 27 C 6.427622 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037485 4.668439 29 C 7.836238 3.613972 2.350146 4.948673 5.138927 30 C 6.924434 2.343768 3.605937 4.797342 4.699972 31 C 5.611069 1.356890 4.059933 3.683567 3.671839 32 H 8.044469 6.910641 6.815143 4.792806 3.126712 33 H 6.809590 3.411774 5.075105 4.314640 2.133282 34 H 4.117641 4.772267 5.745054 0.977366 3.241534 35 H 2.847753 2.278195 6.220960 3.355115 4.117050 36 H 2.453566 7.246576 10.609805 6.048815 6.882555 37 H 4.423290 8.706631 11.363171 6.571829 7.290549 38 H 6.768763 10.780695 12.682185 7.975319 8.786052 39 H 7.115188 9.734088 9.768002 5.796446 7.456032 40 H 4.919347 7.364977 7.983199 3.631384 5.625929 41 H 6.569713 4.507202 2.584488 2.261354 3.778451 42 H 8.867832 4.502923 2.591051 5.991666 6.106261 43 H 7.360807 2.554630 4.506213 5.763784 5.426073 44 H 4.183453 2.295844 6.145156 3.359359 2.073677 45 H 3.538765 3.824923 6.766912 2.721650 2.044321 46 H 4.193434 4.642268 5.468447 2.623607 5.181680 47 H 3.433383 4.387887 6.569910 3.940016 5.961190 48 H 4.592878 3.471641 4.882136 3.367356 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447080 6.433791 0.000000 9 N 9.150394 11.239263 7.628149 0.000000 10 C 1.317543 1.358377 5.740602 9.923207 0.000000 11 C 2.200592 1.319582 5.666470 11.312965 2.087823 12 C 2.440103 3.603158 3.364700 10.017043 3.477428 13 C 3.301026 4.419558 2.966896 9.999321 4.297002 14 C 4.615762 5.900851 2.476365 10.045210 5.734273 15 C 5.743696 6.938872 3.180555 10.374840 6.789092 16 C 4.730729 6.443266 1.300711 8.885526 6.000414 17 C 6.070644 8.069007 2.302828 7.749366 7.382730 18 C 5.265947 7.383809 1.381671 6.857002 6.569278 19 C 8.226221 10.372667 6.488059 1.157424 9.084291 20 C 5.639499 7.873007 2.467409 5.383526 6.861186 21 C 6.543109 8.787662 3.729528 4.825835 7.719367 22 C 7.257101 9.502114 4.874446 3.505136 8.325940 23 C 7.175910 9.386615 5.086505 2.591364 8.154040 24 C 6.359903 8.533646 4.254309 3.505570 7.342450 25 C 5.539234 7.738186 2.876189 4.826946 6.655158 26 C 4.021792 4.375266 4.426477 11.336562 4.656875 27 C 4.393902 4.490325 5.187813 11.513528 4.782460 28 C 5.474285 5.062743 6.533739 12.828747 5.625655 29 C 6.164366 5.512891 7.204710 13.912303 6.295219 30 C 5.905900 5.415580 6.681765 13.775879 6.200032 31 C 4.901788 4.864570 5.356424 12.552759 5.428493 32 H 2.098323 2.151024 6.363345 9.627923 1.081073 33 H 3.229524 2.146008 6.160085 12.258486 3.146860 34 H 3.252158 5.042300 1.918614 8.150430 4.395685 35 H 5.092262 6.131157 3.316611 10.936799 6.147739 36 H 6.945680 8.963537 3.345303 7.701513 8.242212 37 H 6.913860 9.108331 4.065490 5.629634 8.113004 38 H 8.084672 10.307639 5.830561 3.487448 9.120544 39 H 6.615234 8.680908 4.894464 3.488267 7.479162 40 H 5.133635 7.230925 2.532496 5.639869 6.228489 41 H 4.189752 4.565186 4.939100 10.715163 4.592498 42 H 7.109634 6.236673 8.277317 14.914507 7.118031 43 H 6.699419 6.080230 7.437637 14.682655 6.964949 44 H 3.266325 3.954843 4.073399 10.943996 4.121131 45 H 2.528040 4.182862 2.756422 9.188565 3.751832 46 H 5.641805 6.970869 3.005466 9.657294 6.672818 47 H 6.642235 7.926493 3.474427 10.554603 7.748805 48 H 6.090223 6.952534 4.187036 11.338821 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976886 2.526360 1.506947 2.481669 17 C 7.239447 4.809262 4.825161 3.916770 4.664942 18 C 6.687091 4.391050 4.274781 3.672810 4.350931 19 C 10.359598 8.947404 8.921860 8.919593 9.277975 20 C 7.392671 5.362217 5.284585 4.937096 5.489373 21 C 8.369180 6.395311 6.521580 6.142871 6.775344 22 C 9.241758 7.469142 7.585661 7.340088 7.892948 23 C 9.243491 7.657835 7.619685 7.538483 7.942961 24 C 8.369250 6.821662 6.595850 6.599879 6.886260 25 C 7.401508 5.630806 5.344829 5.240320 5.575372 26 C 3.313427 2.515639 1.525462 2.537343 2.997911 27 C 3.740121 3.584093 2.536407 3.621035 3.662582 28 C 4.397388 4.719192 3.806082 4.763615 4.651703 29 C 4.696385 5.076713 4.348454 5.118538 5.091577 30 C 4.358239 4.386371 3.844265 4.417069 4.633867 31 C 3.668093 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221893 6.638356 7.639456 33 H 1.080373 2.860420 3.598933 4.874858 5.922965 34 H 4.404468 2.664635 1.930539 2.481070 3.076171 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162260 5.770399 5.884700 4.952554 5.661452 37 H 8.609380 6.547523 6.810273 6.305175 7.047565 38 H 10.073383 8.327006 8.544615 8.268858 8.869990 39 H 8.619562 7.278242 6.937824 7.076264 7.229350 40 H 6.861758 5.150013 4.633868 4.619385 4.804947 41 H 4.036892 3.830738 2.733548 3.865126 3.816588 42 H 5.526397 6.123676 5.431264 6.168390 6.054341 43 H 4.998189 5.062707 4.689753 5.088635 5.344594 44 H 2.719631 1.089644 2.184942 2.812686 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183662 46 H 6.080924 4.222872 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171148 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716478 1.399133 22 C 5.973031 4.402168 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452063 2.418972 25 C 4.161135 3.753892 2.487173 3.717287 1.398358 26 C 3.869687 6.254417 5.761671 10.287693 6.766974 27 C 4.877200 7.243029 6.561263 10.529265 7.377176 28 C 6.126730 8.530424 7.909933 11.864804 8.754478 29 C 6.576019 8.989370 8.553694 12.909115 9.548789 30 C 5.870218 8.219301 7.962839 12.722178 9.092858 31 C 4.531561 6.861877 6.611887 11.478698 7.764399 32 H 6.787044 7.986826 7.085083 8.883300 7.166563 33 H 5.739703 7.646828 7.230623 11.274925 8.085949 34 H 2.439522 4.188736 3.174142 7.094007 3.779775 35 H 2.120371 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022184 2.686913 4.590047 2.148122 41 H 4.899601 7.145153 6.289961 9.773812 6.919518 42 H 7.639158 10.054630 9.629205 13.927025 10.618565 43 H 6.511063 8.775820 8.659596 13.610908 9.864588 44 H 3.387160 5.160308 5.010085 9.858313 6.122583 45 H 2.569924 3.956469 3.547397 8.105424 4.479189 46 H 2.769311 4.791222 4.198032 8.597378 5.102085 47 H 2.685094 4.464699 4.392273 9.448321 5.588332 48 H 3.436945 5.698718 5.407159 10.257730 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031432 9.070340 9.025230 7.924667 6.718132 27 C 8.701705 9.608500 9.365061 8.151036 7.068835 28 C 10.081805 10.989887 10.723907 9.488907 8.429789 29 C 10.838650 11.845687 11.705924 10.526287 9.386634 30 C 10.316404 11.422367 11.444671 10.359978 9.132613 31 C 8.962942 10.091702 10.173526 9.140119 7.882091 32 H 7.934891 8.373556 8.096642 7.338617 6.842753 33 H 9.088275 10.046637 10.107749 9.217997 8.169401 34 H 5.104224 5.995055 5.838666 4.726293 3.538447 35 H 6.797005 8.065398 8.393765 7.543029 6.170859 36 H 2.929276 4.246332 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055502 8.680457 7.413521 6.432222 42 H 11.915349 12.911638 12.743476 11.543401 10.425211 43 H 11.040854 12.198899 12.304756 11.266721 10.006862 44 H 7.076343 8.228541 8.539540 7.771732 6.543301 45 H 5.409780 6.502846 6.797672 6.086131 4.904963 46 H 6.455208 7.444974 7.325324 6.172335 4.940629 47 H 6.782785 7.941759 8.097587 7.136049 5.821928 48 H 7.837318 8.942425 8.944931 7.838030 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611894 6.428143 7.187750 7.198982 33 H 3.166882 3.691584 4.096254 4.084701 3.606289 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094396 36 H 7.308986 8.318698 9.600877 10.029833 9.215959 37 H 8.331229 9.142001 10.507892 11.150838 10.504427 38 H 10.045601 10.629522 12.012667 12.838443 12.368638 39 H 8.148579 8.190970 9.476267 10.606197 10.581283 40 H 5.904634 6.138679 7.477549 8.484059 8.322475 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319630 3.649015 4.727634 5.433289 5.217087 47 H 4.007775 4.724216 5.633696 5.956784 5.404702 48 H 2.671910 3.194787 3.927240 4.236250 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026289 4.983561 0.000000 35 H 2.828093 7.126639 4.779188 3.483163 0.000000 36 H 7.861190 8.797948 8.573797 5.229426 5.211595 37 H 9.129026 8.395935 9.261277 5.631962 6.806411 38 H 11.022533 9.126256 10.880894 7.017236 8.931433 39 H 9.437267 7.385119 9.495102 5.012525 8.081799 40 H 7.130549 6.482088 7.592320 2.756347 5.633062 41 H 3.363428 5.278308 4.255411 3.182952 4.521414 42 H 3.383810 7.965866 4.849039 6.933383 6.052600 43 H 2.132515 7.984658 4.102602 6.554029 4.562907 44 H 2.800509 5.158915 2.676937 3.644986 2.560711 45 H 4.099162 4.603026 3.783539 2.559567 3.028959 46 H 4.242057 7.415982 6.260361 2.653068 3.060131 47 H 4.428568 8.596706 6.840277 3.880960 2.513987 48 H 3.069161 7.887768 5.750829 3.754137 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814519 10.098889 7.350834 5.456108 42 H 11.091096 12.233089 13.909587 11.582287 9.502370 43 H 9.723638 11.145079 13.113307 11.540840 9.239079 44 H 6.055953 7.086863 9.032279 8.286690 6.107872 45 H 4.864921 5.513045 7.318593 6.656017 4.599010 46 H 5.798755 6.885349 8.468912 6.399624 4.061901 47 H 5.351648 6.963122 8.869834 7.555748 5.164692 48 H 6.691878 8.110828 9.929617 8.105667 5.719909 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490867 6.386957 6.050413 4.763257 4.411891 47 H 4.893545 6.869838 5.982839 4.908568 4.829299 48 H 3.558076 5.131266 4.544442 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724517 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448855558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000011 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000111 0.000000715 0.000000297 2 9 0.000000370 0.000001152 0.000000668 3 9 -0.000000404 0.000000374 -0.000000098 4 8 -0.000000124 0.000000004 -0.000000125 5 7 0.000000735 -0.000000324 0.000000604 6 7 0.000000492 -0.000000486 -0.000000091 7 7 0.000001354 -0.000000436 0.000000533 8 7 -0.000000201 0.000000143 -0.000000156 9 7 -0.000000456 -0.000002137 -0.000001147 10 6 0.000001005 -0.000000790 0.000000198 11 6 0.000000818 -0.000000410 0.000000656 12 6 0.000000737 0.000000392 0.000000373 13 6 -0.000000047 0.000000289 0.000000115 14 6 -0.000000182 0.000000754 0.000000131 15 6 -0.000000672 0.000000831 -0.000000037 16 6 -0.000000018 0.000000395 0.000000206 17 6 -0.000000118 0.000000237 0.000000080 18 6 -0.000000150 -0.000000011 -0.000000198 19 6 -0.000000504 -0.000001766 -0.000001070 20 6 -0.000000242 -0.000000524 -0.000000329 21 6 -0.000000100 -0.000000690 -0.000000293 22 6 -0.000000102 -0.000001152 -0.000000572 23 6 -0.000000286 -0.000001378 -0.000000787 24 6 -0.000000477 -0.000001177 -0.000000664 25 6 -0.000000433 -0.000000761 -0.000000580 26 6 0.000000059 0.000000568 0.000000180 27 6 -0.000000251 0.000000367 0.000000092 28 6 -0.000000213 0.000000549 0.000000106 29 6 -0.000000039 0.000000960 0.000000349 30 6 0.000000097 0.000001160 0.000000579 31 6 0.000000166 0.000000933 0.000000511 32 1 0.000001070 -0.000001187 0.000000148 33 1 0.000000904 0.000000268 0.000000593 34 1 -0.000000176 -0.000000180 -0.000000114 35 1 -0.000000022 0.000000957 0.000000387 36 1 -0.000000042 0.000000269 0.000000098 37 1 0.000000061 -0.000000517 -0.000000152 38 1 -0.000000054 -0.000001267 -0.000000517 39 1 -0.000000656 -0.000001338 -0.000000966 40 1 -0.000000531 -0.000000593 -0.000000614 41 1 -0.000000328 0.000000059 -0.000000172 42 1 -0.000000082 0.000001108 0.000000381 43 1 0.000000271 0.000001466 0.000000749 44 1 0.000000640 0.000000471 0.000000607 45 1 0.000000535 0.000000015 0.000000329 46 1 -0.000000800 0.000000564 -0.000000253 47 1 -0.000000808 0.000001078 -0.000000042 48 1 -0.000000684 0.000001045 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000367 RMS 0.000000076 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.73D-11 DEPred=-6.68D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.29857069D-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= 2.88362067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 0.00000 -0.00002 -0.00002 1.27260 D6 -0.83467 -0.00000 0.00000 -0.00002 -0.00002 -0.83468 D7 -2.93358 0.00000 0.00000 -0.00002 -0.00002 -2.93360 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 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-0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000049 0.000004 NO Predicted change in Energy=-4.057303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926438 6.673981 2 9 0 -1.988323 10.819619 2.821633 3 9 0 2.368688 9.374723 -0.053925 4 8 0 1.084356 8.418112 4.470994 5 7 0 1.125700 11.198081 5.088920 6 7 0 2.144349 10.918938 5.933746 7 7 0 2.700514 12.625101 4.565936 8 7 0 -0.492538 7.381480 6.490038 9 7 0 3.769651 4.254608 11.989592 10 6 0 3.060441 11.797940 5.581537 11 6 0 1.478424 12.214592 4.284375 12 6 0 -0.101723 10.427983 5.116296 13 6 0 -0.055009 9.191335 4.180185 14 6 0 -1.351363 8.339598 4.374187 15 6 0 -1.369573 7.118397 3.444114 16 6 0 -1.478639 7.879727 5.803597 17 6 0 -2.193962 7.228439 8.034302 18 6 0 -0.874668 7.012499 7.765516 19 6 0 2.985521 4.722296 11.278228 20 6 0 0.120905 6.429462 8.682174 21 6 0 -0.114475 6.371071 10.060129 22 6 0 0.818274 5.809767 10.914035 23 6 0 2.013890 5.301531 10.396978 24 6 0 2.264314 5.361402 9.023452 25 6 0 1.322295 5.921884 8.177763 26 6 0 0.070369 9.649149 2.730454 27 6 0 1.179534 9.294249 1.966890 28 6 0 1.284292 9.733449 0.659014 29 6 0 0.321846 10.524093 0.058197 30 6 0 -0.789952 10.885372 0.808468 31 6 0 -0.892052 10.445700 2.114861 32 1 0 4.019554 11.849445 6.077688 33 1 0 0.822142 12.620288 3.528128 34 1 0 0.911354 7.972163 5.323311 35 1 0 -2.207662 8.975389 4.141061 36 1 0 -2.744239 7.002586 8.934897 37 1 0 -1.027521 6.781837 10.475321 38 1 0 0.628967 5.770625 11.980289 39 1 0 3.191487 4.967105 8.624167 40 1 0 1.510937 5.962885 7.112286 41 1 0 1.954254 8.676505 2.399708 42 1 0 0.442371 10.846413 -0.968792 43 1 0 -1.578163 11.502483 0.394371 44 1 0 -0.929900 11.080880 4.842120 45 1 0 -0.239445 10.104759 6.147351 46 1 0 -0.487774 6.499157 3.616979 47 1 0 -2.260848 6.514989 3.627510 48 1 0 -1.377757 7.428466 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482526 3.870525 5.596294 2.848116 0.000000 6 N 5.978591 5.174369 6.187660 3.085021 1.352515 7 N 7.666102 5.318604 5.658461 4.507741 2.188593 8 N 2.551342 5.245510 7.415058 2.763646 4.375873 9 N 9.341927 12.661166 13.161481 9.004160 10.140097 10 C 7.255838 5.836454 6.173243 4.069576 2.084640 11 C 6.630234 4.012966 5.261014 3.821436 1.343503 12 C 4.118040 2.996351 5.826102 2.421317 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875240 2.438906 3.849365 15 C 3.697656 3.803864 5.594809 2.960660 5.057232 16 C 1.734487 4.218395 7.165717 2.938474 4.278413 17 C 1.718345 6.333307 9.531197 4.985966 5.954282 18 C 2.539999 6.338484 8.788806 4.082573 5.355813 19 C 8.187284 11.551211 12.265531 7.975708 9.148894 20 C 3.984752 7.620254 9.489284 4.755734 6.054817 21 C 4.699585 8.700386 10.838916 6.071738 7.039245 22 C 6.072198 9.922831 11.636530 6.956079 7.941057 23 C 6.758094 10.190822 11.222217 6.759763 7.983336 24 C 6.291535 9.291912 9.925543 5.608980 7.130484 25 C 4.977337 7.977226 8.987642 4.475255 6.117013 26 C 5.273797 2.369921 3.620821 2.360742 3.012520 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668444 29 C 7.836246 3.613972 2.350146 4.948672 5.138932 30 C 6.924448 2.343768 3.605938 4.797342 4.699976 31 C 5.611086 1.356890 4.059933 3.683567 3.671842 32 H 8.044512 6.910646 6.815151 4.792796 3.126713 33 H 6.809644 3.411782 5.075095 4.314630 2.133282 34 H 4.117652 4.772267 5.745056 0.977366 3.241517 35 H 2.847756 2.278198 6.220961 3.355115 4.117050 36 H 2.453565 7.246596 10.609806 6.048825 6.882597 37 H 4.423286 8.706651 11.363200 6.571861 7.290602 38 H 6.768760 10.780702 12.682210 7.975342 8.786067 39 H 7.115192 9.734052 9.767977 5.796404 7.455904 40 H 4.919353 7.364944 7.983167 3.631327 5.625806 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867839 4.502923 2.591051 5.991665 6.106266 43 H 7.360823 2.554630 4.506214 5.763784 5.426078 44 H 4.183512 2.295841 6.145154 3.359359 2.073677 45 H 3.538817 3.824918 6.766914 2.721653 2.044321 46 H 4.193403 4.642265 5.468436 2.623609 5.181679 47 H 3.433333 4.387887 6.569905 3.940017 5.961189 48 H 4.592850 3.471636 4.882132 3.367361 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447048 6.433763 0.000000 9 N 9.150309 11.239167 7.628150 0.000000 10 C 1.317543 1.358377 5.740570 9.923104 0.000000 11 C 2.200591 1.319583 5.666446 11.312888 2.087823 12 C 2.440102 3.603158 3.364682 10.017000 3.477428 13 C 3.301025 4.419554 2.966889 9.999307 4.296999 14 C 4.615758 5.900848 2.476368 10.045214 5.734269 15 C 5.743694 6.938867 3.180575 10.374879 6.789088 16 C 4.730728 6.443267 1.300710 8.885526 6.000412 17 C 6.070671 8.069040 2.302828 7.749366 7.382759 18 C 5.265938 7.383802 1.381671 6.857002 6.569269 19 C 8.226143 10.372580 6.488059 1.157424 9.084197 20 C 5.639465 7.872975 2.467409 5.383526 6.861149 21 C 6.543119 8.787673 3.729531 4.825835 7.719377 22 C 7.257091 9.502102 4.874449 3.505135 8.325927 23 C 7.175842 9.386542 5.086506 2.591364 8.153960 24 C 6.359786 8.533524 4.254308 3.505570 7.342317 25 C 5.539127 7.738081 2.876187 4.826946 6.655041 26 C 4.021795 4.375265 4.426473 11.336552 4.656877 27 C 4.393908 4.490322 5.187810 11.513524 4.782462 28 C 5.474293 5.062744 6.533738 12.828745 5.625660 29 C 6.164374 5.512895 7.204709 13.912297 6.295226 30 C 5.905906 5.415586 6.681762 13.775868 6.200039 31 C 4.901793 4.864575 5.356420 12.552745 5.428498 32 H 2.098323 2.151024 6.363310 9.627804 1.081073 33 H 3.229524 2.146008 6.160065 12.258417 3.146860 34 H 3.252136 5.042275 1.918612 8.150422 4.395660 35 H 5.092259 6.131159 3.316608 10.936795 6.147737 36 H 6.945718 8.963583 3.345303 7.701513 8.242254 37 H 6.913918 9.108392 4.065496 5.629633 8.113066 38 H 8.084688 10.307656 5.830564 3.487448 9.120560 39 H 6.615072 8.680737 4.894461 3.488268 7.478975 40 H 5.133480 7.230775 2.532492 5.639868 6.228324 41 H 4.189758 4.565179 4.939097 10.715163 4.592498 42 H 7.109643 6.236678 8.277316 14.914503 7.118040 43 H 6.699425 6.080238 7.437634 14.682641 6.964957 44 H 3.266325 3.954845 4.073387 10.943954 4.121132 45 H 2.528040 4.182864 2.756399 9.188520 3.751833 46 H 5.641803 6.970860 3.005493 9.657345 6.672812 47 H 6.642232 7.926489 3.474449 10.554651 7.748800 48 H 6.090224 6.952531 4.187054 11.338860 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391512 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976893 2.526362 1.506948 2.481668 17 C 7.239481 4.809294 4.825173 3.916770 4.664927 18 C 6.687088 4.391053 4.274783 3.672811 4.350938 19 C 10.359528 8.947366 8.921847 8.919597 9.278011 20 C 7.392646 5.362203 5.284581 4.937098 5.489392 21 C 8.369193 6.395325 6.521592 6.142876 6.775353 22 C 9.241751 7.469142 7.585668 7.340093 7.892965 23 C 9.243433 7.657802 7.619674 7.538487 7.942993 24 C 8.369150 6.821601 6.595823 6.599882 6.886304 25 C 7.401420 5.630749 5.344802 5.240322 5.575412 26 C 3.313425 2.515639 1.525462 2.537343 2.997908 27 C 3.740117 3.584094 2.536407 3.621033 3.662577 28 C 4.397385 4.719192 3.806082 4.763614 4.651697 29 C 4.696386 5.076713 4.348454 5.118537 5.091572 30 C 4.358243 4.386370 3.844265 4.417069 4.633863 31 C 3.668096 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221890 6.638351 7.639451 33 H 1.080373 2.860420 3.598929 4.874859 5.922962 34 H 4.404448 2.664626 1.930538 2.481075 3.076187 35 H 4.909196 2.737900 2.163812 1.091708 2.153264 36 H 8.162306 5.770438 5.884715 4.952553 5.661432 37 H 8.609436 6.547567 6.810301 6.305182 7.047562 38 H 10.073399 8.327022 8.544630 8.268864 8.870002 39 H 8.619422 7.278158 6.937783 7.076265 7.229403 40 H 6.861630 5.149927 4.633821 4.619384 4.805001 41 H 4.036885 3.830740 2.733548 3.865123 3.816584 42 H 5.526398 6.123676 5.431264 6.168390 6.054336 43 H 4.998195 5.062706 4.689753 5.088636 5.344591 44 H 2.719633 1.089644 2.184943 2.812690 4.224808 45 H 3.297445 1.089273 2.176718 2.737931 4.183663 46 H 6.080917 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710608 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287684 6.766972 27 C 4.877199 7.243033 6.561265 10.529262 7.377177 28 C 6.126729 8.530428 7.909934 11.864803 8.754479 29 C 6.576020 8.989376 8.553696 12.909110 9.548789 30 C 5.870221 8.219311 7.962841 12.722168 9.092856 31 C 4.531564 6.861889 6.611889 11.478686 7.764396 32 H 6.787040 7.986853 7.085070 8.883192 7.166521 33 H 5.739710 7.646863 7.230624 11.274863 8.085929 34 H 2.439525 4.188745 3.174145 7.094000 3.779774 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773812 6.919520 42 H 7.639159 10.054635 9.629207 13.927021 10.618565 43 H 6.511067 8.775830 8.659598 13.610896 9.864585 44 H 3.387172 5.160346 5.010092 9.858276 6.122572 45 H 2.569930 3.956506 3.547399 8.105382 4.479173 46 H 2.769311 4.791208 4.198043 8.597427 5.102112 47 H 2.685091 4.464673 4.392278 9.448366 5.588353 48 H 3.436944 5.698704 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070348 9.025223 7.924645 6.718110 27 C 8.701720 9.608513 9.365059 8.151018 7.068816 28 C 10.081820 10.989900 10.723906 9.488892 8.429772 29 C 10.838663 11.845697 11.705920 10.526270 9.386617 30 C 10.316414 11.422374 11.444664 10.359958 9.132595 31 C 8.962952 10.091707 10.173517 9.140097 7.882070 32 H 7.934899 8.373539 8.096551 7.338466 6.842624 33 H 9.088289 10.046632 10.107698 9.217910 8.169325 34 H 5.104240 5.995065 5.838661 4.726269 3.538419 35 H 6.797004 8.065396 8.393761 7.543024 6.170855 36 H 2.929269 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055518 8.680458 7.413504 6.432203 42 H 11.915362 12.911648 12.743473 11.543386 10.425196 43 H 11.040862 12.198903 12.304747 11.266701 10.006844 44 H 7.076357 8.228541 8.539509 7.771677 6.543251 45 H 5.409795 6.502845 6.797635 6.086066 4.904900 46 H 6.455225 7.445001 7.325368 6.172392 4.940682 47 H 6.782788 7.941774 8.097627 7.136109 5.821983 48 H 7.837328 8.942443 8.944964 7.838072 6.554913 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611898 6.428151 7.187759 7.198990 33 H 3.166877 3.691575 4.096246 4.084697 3.606290 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046452 4.094400 36 H 7.308997 8.318704 9.600881 10.029841 9.215970 37 H 8.331255 9.142029 10.507920 11.150863 10.504450 38 H 10.045618 10.629544 12.012689 12.838461 12.368651 39 H 8.148544 8.190938 9.476238 10.606168 10.581251 40 H 5.904595 6.138641 7.477516 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988572 4.921036 4.976224 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319624 3.649007 4.727624 5.433280 5.217080 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194785 3.927235 4.236245 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434503 5.026262 4.983544 0.000000 35 H 2.828097 7.126637 4.779193 3.483165 0.000000 36 H 7.861204 8.797987 8.573844 5.229435 5.211596 37 H 9.129049 8.395999 9.261331 5.631990 6.806412 38 H 11.022545 9.126272 10.880911 7.017255 8.931431 39 H 9.437233 7.384907 9.494978 5.012487 8.081794 40 H 7.130515 6.481908 7.592209 2.756289 5.633058 41 H 3.363428 5.278309 4.255400 3.182954 4.521414 42 H 3.383810 7.965876 4.849035 6.933384 6.052603 43 H 2.132516 7.984667 4.102606 6.554029 4.562912 44 H 2.800505 5.158916 2.676939 3.644981 2.560714 45 H 4.099159 4.603027 3.783541 2.559559 3.028953 46 H 4.242052 7.415974 6.260353 2.653088 3.060131 47 H 4.428567 8.596700 6.840276 3.880974 2.513987 48 H 3.069156 7.887766 5.750824 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814549 10.098914 7.350802 5.456066 42 H 11.091102 12.233114 13.909606 11.582260 9.502342 43 H 9.723651 11.145100 13.113318 11.540809 9.239051 44 H 6.055999 7.086907 9.032294 8.286613 6.107799 45 H 4.864965 5.513094 7.318608 6.655930 4.598919 46 H 5.798735 6.885353 8.468932 6.399693 4.061971 47 H 5.351614 6.963104 8.869838 7.555824 5.164770 48 H 6.691859 8.110827 9.929630 8.105720 5.719958 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975349 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490859 6.386948 6.050407 4.763259 4.411894 47 H 4.893540 6.869834 5.982838 4.908571 4.829298 48 H 3.558075 5.131261 4.544436 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454742057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000017 -0.000021 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2793. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000020 0.000000773 0.000000261 2 9 0.000000351 0.000001124 0.000000687 3 9 -0.000000440 0.000000391 -0.000000073 4 8 -0.000000213 -0.000000063 -0.000000097 5 7 0.000000939 -0.000000001 0.000000218 6 7 0.000000812 -0.000000747 0.000000293 7 7 0.000000855 -0.000000543 0.000000239 8 7 -0.000000210 -0.000000033 0.000000021 9 7 -0.000000464 -0.000002170 -0.000001162 10 6 0.000000922 -0.000000908 0.000000455 11 6 0.000000893 0.000000053 0.000000480 12 6 0.000000419 0.000000127 0.000000439 13 6 0.000000156 0.000000369 0.000000216 14 6 -0.000000185 0.000000627 0.000000180 15 6 -0.000000616 0.000000861 -0.000000068 16 6 -0.000000300 0.000000560 0.000000030 17 6 -0.000000046 0.000000327 0.000000107 18 6 -0.000000136 -0.000000086 -0.000000198 19 6 -0.000000382 -0.000001807 -0.000000943 20 6 -0.000000224 -0.000000496 -0.000000323 21 6 -0.000000089 -0.000000689 -0.000000350 22 6 -0.000000170 -0.000001081 -0.000000508 23 6 -0.000000368 -0.000001364 -0.000000748 24 6 -0.000000507 -0.000001192 -0.000000862 25 6 -0.000000416 -0.000000763 -0.000000591 26 6 -0.000000046 0.000000534 0.000000248 27 6 -0.000000175 0.000000373 0.000000010 28 6 -0.000000152 0.000000569 0.000000067 29 6 -0.000000097 0.000000957 0.000000362 30 6 0.000000158 0.000001148 0.000000553 31 6 0.000000163 0.000000963 0.000000476 32 1 0.000001062 -0.000001175 0.000000156 33 1 0.000001033 0.000000152 0.000000737 34 1 -0.000000185 -0.000000102 -0.000000227 35 1 -0.000000030 0.000000981 0.000000372 36 1 -0.000000018 0.000000289 0.000000088 37 1 0.000000110 -0.000000484 -0.000000148 38 1 -0.000000014 -0.000001228 -0.000000520 39 1 -0.000000657 -0.000001415 -0.000000967 40 1 -0.000000568 -0.000000654 -0.000000564 41 1 -0.000000312 0.000000072 -0.000000157 42 1 -0.000000085 0.000001101 0.000000405 43 1 0.000000267 0.000001444 0.000000757 44 1 0.000000704 0.000000465 0.000000609 45 1 0.000000538 0.000000063 0.000000355 46 1 -0.000000816 0.000000562 -0.000000268 47 1 -0.000000802 0.000001078 -0.000000052 48 1 -0.000000681 0.000001036 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 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 0.000000219 RMS 0.000000043 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= -8.64D-12 DEPred=-4.06D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.04371341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Quartic linear search produced a step of -0.48252. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 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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 0.000025 0.000004 NO Predicted change in Energy=-8.545602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926474 6.673994 2 9 0 -1.988325 10.819607 2.821625 3 9 0 2.368701 9.374728 -0.053918 4 8 0 1.084363 8.418122 4.471001 5 7 0 1.125687 11.198097 5.088915 6 7 0 2.144341 10.918963 5.933738 7 7 0 2.700483 12.625136 4.565930 8 7 0 -0.492536 7.381473 6.490038 9 7 0 3.769637 4.254559 11.989580 10 6 0 3.060422 11.797976 5.581527 11 6 0 1.478397 12.214614 4.284372 12 6 0 -0.101729 10.427988 5.116295 13 6 0 -0.055005 9.191338 4.180187 14 6 0 -1.351356 8.339593 4.374188 15 6 0 -1.369552 7.118387 3.444122 16 6 0 -1.478633 7.879731 5.803600 17 6 0 -2.193952 7.228472 8.034315 18 6 0 -0.874663 7.012507 7.765521 19 6 0 2.985510 4.722256 11.278219 20 6 0 0.120906 6.429459 8.682176 21 6 0 -0.114461 6.371089 10.060134 22 6 0 0.818284 5.809774 10.914036 23 6 0 2.013882 5.301504 10.396973 24 6 0 2.264294 5.361354 9.023444 25 6 0 1.322279 5.921847 8.177757 26 6 0 0.070374 9.649149 2.730455 27 6 0 1.179543 9.294253 1.966895 28 6 0 1.284301 9.733450 0.659018 29 6 0 0.321852 10.524086 0.058195 30 6 0 -0.789950 10.885360 0.808463 31 6 0 -0.892051 10.445692 2.114857 32 1 0 4.019537 11.849491 6.077675 33 1 0 0.822108 12.620305 3.528127 34 1 0 0.911358 7.972166 5.323314 35 1 0 -2.207658 8.975377 4.141054 36 1 0 -2.744226 7.002634 8.934915 37 1 0 -1.027493 6.781881 10.475330 38 1 0 0.628987 5.770648 11.980293 39 1 0 3.191453 4.967030 8.624153 40 1 0 1.510911 5.962833 7.112279 41 1 0 1.954265 8.676515 2.399716 42 1 0 0.442377 10.846403 -0.968794 43 1 0 -1.578164 11.502465 0.394362 44 1 0 -0.929912 11.080877 4.842118 45 1 0 -0.239446 10.104765 6.147350 46 1 0 -0.487750 6.499153 3.616996 47 1 0 -2.260825 6.514975 3.627516 48 1 0 -1.377731 7.428450 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482500 3.870520 5.596292 2.848119 0.000000 6 N 5.978571 5.174365 6.187650 3.085021 1.352516 7 N 7.666074 5.318595 5.658464 4.507751 2.188592 8 N 2.551342 5.245513 7.415059 2.763650 4.375889 9 N 9.341927 12.661176 13.161481 9.004165 10.140137 10 C 7.255816 5.836447 6.173237 4.069581 2.084640 11 C 6.630204 4.012958 5.261022 3.821445 1.343503 12 C 4.118013 2.996351 5.826103 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994437 5.875240 2.438906 3.849366 15 C 3.697674 3.803868 5.594809 2.960657 5.057232 16 C 1.734487 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333298 9.531197 4.985962 5.954267 18 C 2.539999 6.338483 8.788807 4.082572 5.355818 19 C 8.187284 11.551221 12.265532 7.975713 9.148931 20 C 3.984752 7.620256 9.489284 4.755735 6.054834 21 C 4.699586 8.700384 10.838910 6.071731 7.039246 22 C 6.072199 9.922832 11.636524 6.956075 7.941068 23 C 6.758094 10.190830 11.222217 6.759767 7.983369 24 C 6.291534 9.291924 9.925551 5.608993 7.130534 25 C 4.977336 7.977237 8.987650 4.475269 6.117059 26 C 5.273790 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836240 3.613972 2.350146 4.948673 5.138928 30 C 6.924439 2.343768 3.605938 4.797342 4.699972 31 C 5.611075 1.356890 4.059933 3.683567 3.671838 32 H 8.044492 6.910639 6.815141 4.792801 3.126712 33 H 6.809611 3.411773 5.075112 4.314641 2.133282 34 H 4.117646 4.772267 5.745054 0.977366 3.241529 35 H 2.847754 2.278197 6.220958 3.355115 4.117051 36 H 2.453566 7.246584 10.609805 6.048820 6.882576 37 H 4.423287 8.706643 11.363188 6.571848 7.290584 38 H 6.768761 10.780700 12.682201 7.975334 8.786068 39 H 7.115191 9.734069 9.767990 5.796425 7.455970 40 H 4.919351 7.364959 7.983182 3.631355 5.625868 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360813 2.554630 4.506214 5.763784 5.426073 44 H 4.183476 2.295842 6.145157 3.359359 2.073677 45 H 3.538789 3.824921 6.766913 2.721650 2.044321 46 H 4.193420 4.642270 5.468442 2.623606 5.181679 47 H 3.433362 4.387890 6.569904 3.940015 5.961190 48 H 4.592867 3.471644 4.882129 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447069 6.433782 0.000000 9 N 9.150361 11.239228 7.628150 0.000000 10 C 1.317543 1.358377 5.740592 9.923169 0.000000 11 C 2.200591 1.319582 5.666462 11.312935 2.087823 12 C 2.440103 3.603158 3.364692 10.017023 3.477428 13 C 3.301023 4.419557 2.966894 9.999315 4.297000 14 C 4.615760 5.900850 2.476366 10.045211 5.734271 15 C 5.743693 6.938870 3.180562 10.374856 6.789089 16 C 4.730731 6.443268 1.300711 8.885526 6.000415 17 C 6.070662 8.069025 2.302828 7.749366 7.382749 18 C 5.265949 7.383810 1.381671 6.857002 6.569280 19 C 8.226191 10.372636 6.488059 1.157424 9.084257 20 C 5.639490 7.872999 2.467409 5.383526 6.861177 21 C 6.543126 8.787678 3.729530 4.825835 7.719385 22 C 7.257108 9.502120 4.874448 3.505135 8.325948 23 C 7.175886 9.386590 5.086506 2.591364 8.154012 24 C 6.359850 8.533594 4.254308 3.505570 7.342392 25 C 5.539186 7.738141 2.876187 4.826946 6.655107 26 C 4.021790 4.375265 4.426476 11.336558 4.656873 27 C 4.393900 4.490325 5.187812 11.513528 4.782458 28 C 5.474284 5.062744 6.533739 12.828748 5.625653 29 C 6.164365 5.512891 7.204710 13.912302 6.295217 30 C 5.905898 5.415579 6.681764 13.775875 6.200030 31 C 4.901786 4.864569 5.356422 12.552753 5.428491 32 H 2.098323 2.151024 6.363334 9.627879 1.081073 33 H 3.229524 2.146008 6.160078 12.258459 3.146860 34 H 3.252149 5.042294 1.918614 8.150427 4.395677 35 H 5.092263 6.131158 3.316610 10.936798 6.147739 36 H 6.945703 8.963561 3.345303 7.701513 8.242237 37 H 6.913902 9.108372 4.065494 5.629633 8.113049 38 H 8.084694 10.307661 5.830563 3.487448 9.120568 39 H 6.615156 8.680830 4.894462 3.488268 7.479075 40 H 5.133558 7.230854 2.532493 5.639868 6.228410 41 H 4.189751 4.565187 4.939099 10.715165 4.592497 42 H 7.109633 6.236673 8.277317 14.914507 7.118030 43 H 6.699417 6.080228 7.437636 14.682649 6.964947 44 H 3.266326 3.954843 4.073392 10.943975 4.121132 45 H 2.528041 4.182863 2.756412 9.188543 3.751833 46 H 5.641801 6.970866 3.005475 9.657314 6.672813 47 H 6.642233 7.926491 3.474436 10.554623 7.748802 48 H 6.090220 6.952531 4.187043 11.338836 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976889 2.526361 1.506948 2.481668 17 C 7.239463 4.809276 4.825167 3.916770 4.664935 18 C 6.687093 4.391052 4.274783 3.672810 4.350933 19 C 10.359571 8.947387 8.921854 8.919595 9.277989 20 C 7.392664 5.362211 5.284584 4.937097 5.489380 21 C 8.369194 6.395321 6.521588 6.142873 6.775346 22 C 9.241763 7.469145 7.585667 7.340091 7.892953 23 C 9.243470 7.657820 7.619681 7.538485 7.942973 24 C 8.369206 6.821632 6.595837 6.599880 6.886278 25 C 7.401469 5.630778 5.344815 5.240320 5.575389 26 C 3.313427 2.515640 1.525462 2.537343 2.997910 27 C 3.740123 3.584094 2.536407 3.621033 3.662578 28 C 4.397391 4.719193 3.806082 4.763613 4.651698 29 C 4.696387 5.076714 4.348454 5.118537 5.091575 30 C 4.358240 4.386371 3.844265 4.417069 4.633867 31 C 3.668092 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221890 6.638353 7.639452 33 H 1.080373 2.860420 3.598934 4.874859 5.922966 34 H 4.404463 2.664632 1.930538 2.481071 3.076175 35 H 4.909195 2.737903 2.163812 1.091708 2.153264 36 H 8.162281 5.770417 5.884707 4.952553 5.661442 37 H 8.609416 6.547549 6.810290 6.305180 7.047562 38 H 10.073400 8.327018 8.544625 8.268861 8.869992 39 H 8.619498 7.278199 6.937803 7.076263 7.229373 40 H 6.861697 5.149968 4.633843 4.619383 4.804971 41 H 4.036895 3.830740 2.733548 3.865124 3.816583 42 H 5.526399 6.123677 5.431264 6.168389 6.054339 43 H 4.998188 5.062707 4.689753 5.088636 5.344595 44 H 2.719631 1.089644 2.184942 2.812687 4.224808 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869688 6.254421 5.761673 10.287690 6.766974 27 C 4.877199 7.243031 6.561264 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576019 8.989372 8.553695 12.909114 9.548790 30 C 5.870219 8.219305 7.962840 12.722175 9.092857 31 C 4.531562 6.861882 6.611888 11.478693 7.764398 32 H 6.787045 7.986845 7.085085 8.883262 7.166553 33 H 5.739706 7.646842 7.230625 11.274901 8.085943 34 H 2.439524 4.188741 3.174144 7.094005 3.779776 35 H 2.120372 4.267241 4.332032 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054631 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659597 13.610903 9.864587 44 H 3.387163 5.160323 5.010087 9.858295 6.122577 45 H 2.569927 3.956487 3.547399 8.105403 4.479182 46 H 2.769310 4.791214 4.198035 8.597397 5.102094 47 H 2.685093 4.464687 4.392274 9.448340 5.588340 48 H 3.436944 5.698711 5.407160 10.257744 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031440 9.070346 9.025228 7.924657 6.718121 27 C 8.701715 9.608509 9.365062 8.151028 7.068826 28 C 10.081815 10.989896 10.723908 9.488900 8.429781 29 C 10.838658 11.845694 11.705924 10.526279 9.386626 30 C 10.316410 11.422372 11.444668 10.359969 9.132604 31 C 8.962949 10.091706 10.173522 9.140108 7.882080 32 H 7.934910 8.373565 8.096611 7.338552 6.842697 33 H 9.088287 10.046641 10.107730 9.217959 8.169367 34 H 5.104234 5.995062 5.838665 4.726281 3.538433 35 H 6.797006 8.065399 8.393764 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262966 9.055512 8.680459 7.413513 6.432213 42 H 11.915357 12.911645 12.743476 11.543394 10.425204 43 H 11.040859 12.198903 12.304752 11.266711 10.006853 44 H 7.076351 8.228542 8.539525 7.771704 6.543274 45 H 5.409790 6.502848 6.797654 6.086097 4.904930 46 H 6.455212 7.444982 7.325340 6.172358 4.940651 47 H 6.782783 7.941763 8.097603 7.136076 5.821952 48 H 7.837321 8.942431 8.944943 7.838047 6.554890 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187747 7.198980 33 H 3.166884 3.691589 4.096260 4.084705 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094397 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331245 9.142018 10.507909 11.150853 10.504441 38 H 10.045612 10.629536 12.012681 12.838454 12.368647 39 H 8.148562 8.190954 9.476253 10.606183 10.581267 40 H 5.904613 6.138659 7.477532 8.484043 8.322459 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319628 3.649011 4.727630 5.433287 5.217087 47 H 4.007774 4.724212 5.633692 5.956781 5.404701 48 H 2.671909 3.194783 3.927235 4.236247 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026279 4.983558 0.000000 35 H 2.828095 7.126639 4.779190 3.483164 0.000000 36 H 7.861195 8.797973 8.573816 5.229431 5.211596 37 H 9.129040 8.395984 9.261309 5.631979 6.806414 38 H 11.022541 9.126283 10.880909 7.017249 8.931434 39 H 9.437249 7.385021 9.495045 5.012506 8.081796 40 H 7.130531 6.482002 7.592267 2.756316 5.633059 41 H 3.363428 5.278305 4.255416 3.182953 4.521413 42 H 3.383810 7.965863 4.849043 6.933383 6.052600 43 H 2.132515 7.984655 4.102603 6.554029 4.562908 44 H 2.800508 5.158916 2.676936 3.644984 2.560714 45 H 4.099161 4.603027 3.783539 2.559563 3.028960 46 H 4.242058 7.415976 6.260362 2.653072 3.060131 47 H 4.428568 8.596702 6.840278 3.880964 2.513987 48 H 3.069161 7.887763 5.750830 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317063 0.000000 38 H 4.708576 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814537 10.098904 7.350818 5.456086 42 H 11.091098 12.233104 13.909599 11.582274 9.502355 43 H 9.723642 11.145091 13.113315 11.540824 9.239064 44 H 6.055971 7.086887 9.032288 8.286650 6.107833 45 H 4.864942 5.513074 7.318604 6.655971 4.598961 46 H 5.798744 6.885347 8.468917 6.399653 4.061931 47 H 5.351633 6.963111 8.869832 7.555783 5.164728 48 H 6.691869 8.110826 9.929621 8.105689 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490862 6.386955 6.050414 4.763258 4.411892 47 H 4.893539 6.869835 5.982840 4.908569 4.829299 48 H 3.558070 5.131263 4.544442 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450830729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000017 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3136 1665. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2125 320. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000030 0.000000679 0.000000260 2 9 0.000000362 0.000001133 0.000000679 3 9 -0.000000428 0.000000389 -0.000000077 4 8 -0.000000134 -0.000000053 -0.000000103 5 7 0.000000710 -0.000000220 0.000000484 6 7 0.000000728 -0.000000599 0.000000133 7 7 0.000001155 -0.000000565 0.000000517 8 7 -0.000000192 0.000000104 -0.000000119 9 7 -0.000000469 -0.000002146 -0.000001164 10 6 0.000000967 -0.000000749 0.000000224 11 6 0.000000961 -0.000000131 0.000000495 12 6 0.000000547 0.000000215 0.000000394 13 6 0.000000027 0.000000300 0.000000142 14 6 -0.000000187 0.000000680 0.000000179 15 6 -0.000000690 0.000000850 -0.000000043 16 6 -0.000000175 0.000000479 0.000000102 17 6 -0.000000112 0.000000301 0.000000087 18 6 -0.000000155 -0.000000061 -0.000000159 19 6 -0.000000438 -0.000001791 -0.000000994 20 6 -0.000000224 -0.000000510 -0.000000303 21 6 -0.000000109 -0.000000703 -0.000000324 22 6 -0.000000137 -0.000001111 -0.000000552 23 6 -0.000000310 -0.000001381 -0.000000778 24 6 -0.000000491 -0.000001193 -0.000000741 25 6 -0.000000415 -0.000000741 -0.000000593 26 6 0.000000006 0.000000562 0.000000211 27 6 -0.000000195 0.000000363 0.000000033 28 6 -0.000000180 0.000000556 0.000000084 29 6 -0.000000067 0.000000959 0.000000357 30 6 0.000000134 0.000001147 0.000000561 31 6 0.000000138 0.000000970 0.000000493 32 1 0.000001021 -0.000001186 0.000000134 33 1 0.000000936 0.000000219 0.000000641 34 1 -0.000000159 -0.000000121 -0.000000149 35 1 0.000000002 0.000001006 0.000000398 36 1 -0.000000021 0.000000280 0.000000093 37 1 0.000000085 -0.000000509 -0.000000155 38 1 -0.000000036 -0.000001256 -0.000000514 39 1 -0.000000654 -0.000001366 -0.000000965 40 1 -0.000000550 -0.000000618 -0.000000597 41 1 -0.000000317 0.000000065 -0.000000163 42 1 -0.000000083 0.000001105 0.000000396 43 1 0.000000273 0.000001457 0.000000756 44 1 0.000000659 0.000000488 0.000000595 45 1 0.000000534 0.000000025 0.000000352 46 1 -0.000000805 0.000000561 -0.000000266 47 1 -0.000000798 0.000001079 -0.000000047 48 1 -0.000000683 0.000001039 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 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 0.000000173 RMS 0.000000031 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= 2.50D-11 DEPred=-8.55D-12 R=-2.93D+00 Trust test=-2.93D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.90785819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000027 0.000004 NO Predicted change in Energy=-1.228448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978203 7.926439 6.673981 2 9 0 -1.988321 10.819621 2.821635 3 9 0 2.368686 9.374720 -0.053926 4 8 0 1.084356 8.418111 4.470994 5 7 0 1.125701 11.198081 5.088918 6 7 0 2.144354 10.918937 5.933739 7 7 0 2.700511 12.625106 4.565933 8 7 0 -0.492538 7.381480 6.490039 9 7 0 3.769650 4.254607 11.989594 10 6 0 3.060443 11.797942 5.581529 11 6 0 1.478420 12.214596 4.284375 12 6 0 -0.101720 10.427983 5.116297 13 6 0 -0.055008 9.191334 4.180185 14 6 0 -1.351363 8.339598 4.374188 15 6 0 -1.369574 7.118397 3.444115 16 6 0 -1.478639 7.879727 5.803597 17 6 0 -2.193962 7.228440 8.034302 18 6 0 -0.874668 7.012499 7.765517 19 6 0 2.985520 4.722294 11.278229 20 6 0 0.120905 6.429462 8.682175 21 6 0 -0.114479 6.371065 10.060129 22 6 0 0.818270 5.809761 10.914035 23 6 0 2.013888 5.301530 10.396979 24 6 0 2.264316 5.361407 9.023454 25 6 0 1.322297 5.921888 8.177764 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179534 9.294248 1.966890 28 6 0 1.284292 9.733448 0.659014 29 6 0 0.321846 10.524093 0.058197 30 6 0 -0.789951 10.885372 0.808469 31 6 0 -0.892051 10.445701 2.114862 32 1 0 4.019559 11.849447 6.077676 33 1 0 0.822135 12.620293 3.528131 34 1 0 0.911354 7.972161 5.323311 35 1 0 -2.207661 8.975389 4.141062 36 1 0 -2.744239 7.002587 8.934898 37 1 0 -1.027527 6.781826 10.475320 38 1 0 0.628961 5.770614 11.980289 39 1 0 3.191491 4.967114 8.624169 40 1 0 1.510941 5.962894 7.112289 41 1 0 1.954253 8.676503 2.399707 42 1 0 0.442371 10.846412 -0.968791 43 1 0 -1.578161 11.502485 0.394373 44 1 0 -0.929899 11.080879 4.842123 45 1 0 -0.239440 10.104758 6.147352 46 1 0 -0.487775 6.499156 3.616980 47 1 0 -2.260849 6.514990 3.627510 48 1 0 -1.377757 7.428467 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918429 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482527 3.870522 5.596294 2.848118 0.000000 6 N 5.978595 5.174366 6.187654 3.085021 1.352515 7 N 7.666103 5.318599 5.658463 4.507746 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375875 9 N 9.341927 12.661165 13.161483 9.004161 10.140100 10 C 7.255842 5.836450 6.173239 4.069578 2.084640 11 C 6.630234 4.012961 5.261019 3.821441 1.343503 12 C 4.118040 2.996351 5.826103 2.421317 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697656 3.803865 5.594808 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278414 17 C 1.718345 6.333307 9.531197 4.985966 5.954285 18 C 2.539999 6.338484 8.788807 4.082573 5.355816 19 C 8.187285 11.551211 12.265533 7.975709 9.148897 20 C 3.984752 7.620253 9.489285 4.755735 6.054820 21 C 4.699585 8.700387 10.838919 6.071741 7.039252 22 C 6.072198 9.922832 11.636533 6.956082 7.941064 23 C 6.758094 10.190822 11.222218 6.759764 7.983339 24 C 6.291535 9.291910 9.925543 5.608979 7.130483 25 C 4.977337 7.977224 8.987642 4.475253 6.117012 26 C 5.273797 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836245 3.613973 2.350146 4.948672 5.138930 30 C 6.924447 2.343768 3.605938 4.797342 4.699974 31 C 5.611085 1.356890 4.059933 3.683567 3.671840 32 H 8.044517 6.910642 6.815144 4.792797 3.126712 33 H 6.809641 3.411777 5.075106 4.314636 2.133282 34 H 4.117652 4.772267 5.745055 0.977366 3.241519 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246595 10.609806 6.048826 6.882599 37 H 4.423285 8.706653 11.363203 6.571865 7.290612 38 H 6.768760 10.780704 12.682214 7.975345 8.786076 39 H 7.115192 9.734049 9.767975 5.796401 7.455900 40 H 4.919354 7.364940 7.983165 3.631323 5.625800 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106264 43 H 7.360822 2.554630 4.506214 5.763783 5.426075 44 H 4.183509 2.295841 6.145156 3.359359 2.073677 45 H 3.538819 3.824920 6.766914 2.721652 2.044321 46 H 4.193403 4.642266 5.468436 2.623609 5.181680 47 H 3.433332 4.387887 6.569903 3.940017 5.961190 48 H 4.592850 3.471638 4.882130 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447052 6.433767 0.000000 9 N 9.150314 11.239175 7.628150 0.000000 10 C 1.317543 1.358377 5.740575 9.923113 0.000000 11 C 2.200591 1.319583 5.666448 11.312893 2.087823 12 C 2.440102 3.603158 3.364682 10.017000 3.477428 13 C 3.301024 4.419555 2.966889 9.999307 4.296999 14 C 4.615759 5.900849 2.476368 10.045214 5.734270 15 C 5.743694 6.938868 3.180575 10.374879 6.789088 16 C 4.730731 6.443269 1.300710 8.885527 6.000415 17 C 6.070677 8.069043 2.302828 7.749366 7.382765 18 C 5.265944 7.383807 1.381671 6.857002 6.569275 19 C 8.226148 10.372588 6.488060 1.157424 9.084206 20 C 5.639471 7.872980 2.467409 5.383526 6.861157 21 C 6.543131 8.787684 3.729532 4.825835 7.719390 22 C 7.257102 9.502113 4.874449 3.505135 8.325940 23 C 7.175848 9.386550 5.086506 2.591364 8.153969 24 C 6.359786 8.533527 4.254307 3.505570 7.342319 25 C 5.539127 7.738083 2.876187 4.826946 6.655043 26 C 4.021792 4.375265 4.426473 11.336553 4.656874 27 C 4.393904 4.490324 5.187811 11.513526 4.782460 28 C 5.474287 5.062744 6.533738 12.828747 5.625656 29 C 6.164368 5.512892 7.204709 13.912298 6.295221 30 C 5.905901 5.415582 6.681762 13.775868 6.200034 31 C 4.901789 4.864571 5.356420 12.552746 5.428494 32 H 2.098323 2.151024 6.363316 9.627815 1.081073 33 H 3.229524 2.146008 6.160067 12.258421 3.146860 34 H 3.252138 5.042280 1.918612 8.150423 4.395663 35 H 5.092260 6.131158 3.316608 10.936795 6.147737 36 H 6.945725 8.963586 3.345303 7.701514 8.242260 37 H 6.913933 9.108405 4.065497 5.629633 8.113082 38 H 8.084702 10.307669 5.830565 3.487448 9.120576 39 H 6.615067 8.680737 4.894461 3.488268 7.478974 40 H 5.133474 7.230772 2.532491 5.639868 6.228320 41 H 4.189754 4.565183 4.939098 10.715165 4.592497 42 H 7.109637 6.236675 8.277316 14.914504 7.118034 43 H 6.699420 6.080232 7.437634 14.682642 6.964950 44 H 3.266326 3.954844 4.073385 10.943952 4.121132 45 H 2.528041 4.182864 2.756399 9.188517 3.751834 46 H 5.641803 6.970863 3.005493 9.657346 6.672813 47 H 6.642233 7.926490 3.474450 10.554652 7.748801 48 H 6.090222 6.952531 4.187054 11.338860 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481668 17 C 7.239482 4.809294 4.825174 3.916770 4.664927 18 C 6.687091 4.391053 4.274783 3.672811 4.350938 19 C 10.359533 8.947365 8.921847 8.919598 9.278011 20 C 7.392649 5.362203 5.284581 4.937099 5.489392 21 C 8.369200 6.395328 6.521595 6.142876 6.775353 22 C 9.241758 7.469144 7.585670 7.340094 7.892965 23 C 9.243437 7.657802 7.619675 7.538487 7.942993 24 C 8.369152 6.821598 6.595822 6.599881 6.886305 25 C 7.401420 5.630745 5.344800 5.240321 5.575413 26 C 3.313426 2.515640 1.525462 2.537343 2.997908 27 C 3.740121 3.584094 2.536407 3.621032 3.662576 28 C 4.397389 4.719193 3.806082 4.763613 4.651696 29 C 4.696387 5.076713 4.348454 5.118537 5.091572 30 C 4.358241 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638351 7.639451 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404452 2.664626 1.930538 2.481075 3.076186 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162306 5.770438 5.884715 4.952553 5.661432 37 H 8.609445 6.547572 6.810305 6.305183 7.047561 38 H 10.073409 8.327026 8.544633 8.268865 8.870001 39 H 8.619421 7.278152 6.937780 7.076264 7.229405 40 H 6.861627 5.149920 4.633817 4.619383 4.805003 41 H 4.036891 3.830740 2.733548 3.865123 3.816583 42 H 5.526399 6.123677 5.431264 6.168389 6.054336 43 H 4.998191 5.062707 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184943 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761673 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989376 8.553696 12.909111 9.548789 30 C 5.870221 8.219310 7.962841 12.722169 9.092856 31 C 4.531564 6.861888 6.611889 11.478686 7.764396 32 H 6.787044 7.986860 7.085078 8.883203 7.166530 33 H 5.739710 7.646862 7.230625 11.274867 8.085931 34 H 2.439526 4.188745 3.174146 7.094001 3.779775 35 H 2.120371 4.267241 4.332030 9.797811 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919520 42 H 7.639159 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775830 8.659598 13.610896 9.864585 44 H 3.387170 5.160344 5.010090 9.858274 6.122570 45 H 2.569930 3.956507 3.547399 8.105380 4.479171 46 H 2.769311 4.791207 4.198043 8.597427 5.102112 47 H 2.685091 4.464673 4.392279 9.448367 5.588354 48 H 3.436944 5.698704 5.407165 10.257767 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070350 9.025224 7.924644 6.718109 27 C 8.701723 9.608515 9.365060 8.151018 7.068815 28 C 10.081822 10.989902 10.723907 9.488891 8.429771 29 C 10.838665 11.845699 11.705921 10.526270 9.386616 30 C 10.316416 11.422375 11.444664 10.359957 9.132594 31 C 8.962954 10.091708 10.173517 9.140095 7.882068 32 H 7.934914 8.373555 8.096562 7.338471 6.842627 33 H 9.088294 10.046638 10.107702 9.217911 8.169325 34 H 5.104242 5.995068 5.838661 4.726268 3.538418 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929267 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262975 9.055520 8.680459 7.413503 6.432202 42 H 11.915364 12.911650 12.743474 11.543385 10.425195 43 H 11.040864 12.198905 12.304747 11.266699 10.006842 44 H 7.076358 8.228541 8.539507 7.771673 6.543246 45 H 5.409797 6.502847 6.797633 6.086061 4.904895 46 H 6.455224 7.445000 7.325368 6.172393 4.940683 47 H 6.782787 7.941773 8.097628 7.136111 5.821985 48 H 7.837328 8.942443 8.944964 7.838073 6.554914 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611893 6.428144 7.187752 7.198984 33 H 3.166881 3.691583 4.096255 4.084702 3.606291 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094399 36 H 7.308997 8.318704 9.600881 10.029840 9.215970 37 H 8.331258 9.142033 10.507923 11.150866 10.504453 38 H 10.045621 10.629547 12.012692 12.838463 12.368654 39 H 8.148542 8.190936 9.476236 10.606166 10.581249 40 H 5.904591 6.138638 7.477513 8.484026 8.322442 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724211 5.633690 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026265 4.983548 0.000000 35 H 2.828097 7.126637 4.779191 3.483165 0.000000 36 H 7.861203 8.797996 8.573842 5.229436 5.211596 37 H 9.129052 8.396018 9.261337 5.631994 6.806414 38 H 11.022547 9.126291 10.880918 7.017258 8.931433 39 H 9.437230 7.384906 9.494978 5.012485 8.081793 40 H 7.130512 6.481905 7.592206 2.756284 5.633057 41 H 3.363428 5.278306 4.255410 3.182954 4.521414 42 H 3.383810 7.965868 4.849040 6.933384 6.052602 43 H 2.132516 7.984660 4.102604 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644980 2.560713 45 H 4.099160 4.603028 3.783540 2.559558 3.028955 46 H 4.242053 7.415975 6.260357 2.653087 3.060131 47 H 4.428567 8.596701 6.840277 3.880974 2.513987 48 H 3.069157 7.887764 5.750826 3.754152 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317054 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814553 10.098917 7.350800 5.456063 42 H 11.091101 12.233117 13.909609 11.582258 9.502339 43 H 9.723650 11.145103 13.113320 11.540806 9.239048 44 H 6.055997 7.086910 9.032295 8.286607 6.107792 45 H 4.864966 5.513099 7.318611 6.655922 4.598910 46 H 5.798734 6.885351 8.468931 6.399695 4.061973 47 H 5.351614 6.963102 8.869836 7.555828 5.164774 48 H 6.691859 8.110827 9.929630 8.105721 5.719959 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975352 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490859 6.386948 6.050408 4.763258 4.411894 47 H 4.893539 6.869833 5.982837 4.908570 4.829299 48 H 3.558073 5.131260 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453686828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2643 426. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3145 1482. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000121 0.000000806 0.000000288 2 9 0.000000338 0.000001126 0.000000687 3 9 -0.000000414 0.000000400 -0.000000077 4 8 -0.000000188 -0.000000056 -0.000000095 5 7 0.000000771 0.000000001 0.000000137 6 7 0.000000947 -0.000000765 0.000000430 7 7 0.000000769 -0.000000577 0.000000311 8 7 -0.000000139 -0.000000095 -0.000000101 9 7 -0.000000358 -0.000002259 -0.000001066 10 6 0.000000940 -0.000000831 0.000000356 11 6 0.000001059 0.000000104 0.000000441 12 6 0.000000330 0.000000046 0.000000386 13 6 0.000000155 0.000000338 0.000000201 14 6 -0.000000184 0.000000603 0.000000203 15 6 -0.000000644 0.000000876 -0.000000059 16 6 -0.000000413 0.000000587 -0.000000039 17 6 -0.000000061 0.000000366 0.000000067 18 6 -0.000000222 -0.000000106 0.000000003 19 6 -0.000000735 -0.000001582 -0.000001268 20 6 -0.000000217 -0.000000482 -0.000000379 21 6 -0.000000044 -0.000000660 -0.000000268 22 6 0.000000038 -0.000001132 -0.000000575 23 6 -0.000000288 -0.000001425 -0.000000654 24 6 -0.000000554 -0.000001257 -0.000000655 25 6 -0.000000368 -0.000000829 -0.000000578 26 6 -0.000000040 0.000000556 0.000000247 27 6 -0.000000170 0.000000390 0.000000026 28 6 -0.000000190 0.000000580 0.000000086 29 6 -0.000000083 0.000000958 0.000000358 30 6 0.000000146 0.000001133 0.000000544 31 6 0.000000191 0.000000939 0.000000469 32 1 0.000001048 -0.000001174 0.000000170 33 1 0.000001034 0.000000128 0.000000756 34 1 -0.000000181 -0.000000103 -0.000000219 35 1 -0.000000017 0.000000980 0.000000378 36 1 -0.000000014 0.000000307 0.000000100 37 1 0.000000108 -0.000000427 -0.000000141 38 1 -0.000000015 -0.000001177 -0.000000554 39 1 -0.000000709 -0.000001446 -0.000000989 40 1 -0.000000579 -0.000000684 -0.000000601 41 1 -0.000000313 0.000000089 -0.000000155 42 1 -0.000000089 0.000001100 0.000000403 43 1 0.000000256 0.000001434 0.000000750 44 1 0.000000694 0.000000483 0.000000610 45 1 0.000000555 0.000000064 0.000000367 46 1 -0.000000802 0.000000562 -0.000000262 47 1 -0.000000790 0.000001080 -0.000000052 48 1 -0.000000678 0.000001031 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 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 0.000000616 RMS 0.000000118 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.50D-11 DEPred=-1.23D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.42993314D-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= 2.88362061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00001 -0.00001 1.93267 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00001 0.00001 2.14218 A41 2.15730 -0.00000 0.00000 -0.00001 -0.00001 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 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0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000484 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.136916D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978166 7.926542 6.674019 2 9 0 -1.988334 10.819575 2.821605 3 9 0 2.368735 9.374745 -0.053898 4 8 0 1.084375 8.418142 4.471016 5 7 0 1.125657 11.198128 5.088908 6 7 0 2.144318 10.919014 5.933729 7 7 0 2.700421 12.625204 4.565928 8 7 0 -0.492531 7.381460 6.490037 9 7 0 3.769609 4.254457 11.989552 10 6 0 3.060379 11.798049 5.581522 11 6 0 1.478344 12.214657 4.284368 12 6 0 -0.101744 10.427997 5.116290 13 6 0 -0.055000 9.191342 4.180189 14 6 0 -1.351342 8.339584 4.374188 15 6 0 -1.369516 7.118368 3.444135 16 6 0 -1.478623 7.879738 5.803604 17 6 0 -2.193930 7.228538 8.034340 18 6 0 -0.874652 7.012526 7.765531 19 6 0 2.985489 4.722177 11.278197 20 6 0 0.120910 6.429456 8.682178 21 6 0 -0.114424 6.371142 10.060144 22 6 0 0.818314 5.809803 10.914039 23 6 0 2.013871 5.301451 10.396960 24 6 0 2.264249 5.361245 9.023422 25 6 0 1.322242 5.921764 8.177743 26 6 0 0.070383 9.649146 2.730455 27 6 0 1.179563 9.294263 1.966906 28 6 0 1.284325 9.733453 0.659027 29 6 0 0.321867 10.524071 0.058193 30 6 0 -0.789946 10.885332 0.808450 31 6 0 -0.892049 10.445671 2.114846 32 1 0 4.019493 11.849584 6.077670 33 1 0 0.822046 12.620335 3.528126 34 1 0 0.911366 7.972176 5.323323 35 1 0 -2.207649 8.975356 4.141040 36 1 0 -2.744199 7.002730 8.934951 37 1 0 -1.027422 6.781997 10.475351 38 1 0 0.629044 5.770721 11.980302 39 1 0 3.191376 4.966857 8.624119 40 1 0 1.510848 5.962707 7.112258 41 1 0 1.954292 8.676539 2.399737 42 1 0 0.442395 10.846383 -0.968798 43 1 0 -1.578166 11.502423 0.394340 44 1 0 -0.929939 11.080870 4.842109 45 1 0 -0.239458 10.104777 6.147347 46 1 0 -0.487709 6.499145 3.617022 47 1 0 -2.260783 6.514947 3.627526 48 1 0 -1.377689 7.428421 2.397915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918384 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647487 4.234263 4.799950 0.000000 5 N 5.482446 3.870517 5.596286 2.848125 0.000000 6 N 5.978525 5.174362 6.187634 3.085024 1.352516 7 N 7.666017 5.318588 5.658471 4.507770 2.188592 8 N 2.551342 5.245518 7.415060 2.763655 4.375917 9 N 9.341926 12.661198 13.161477 9.004173 10.140214 10 C 7.255766 5.836442 6.173228 4.069594 2.084640 11 C 6.630146 4.012952 5.261032 3.821462 1.343503 12 C 4.117960 2.996353 5.826101 2.421317 1.449264 13 C 4.045220 2.869613 4.882174 1.407336 2.499382 14 C 2.847171 2.994433 5.875243 2.438907 3.849367 15 C 3.697709 3.803868 5.594818 2.960655 5.057233 16 C 1.734486 4.218384 7.165720 2.938474 4.278408 17 C 1.718345 6.333279 9.531197 4.985952 5.954232 18 C 2.539999 6.338479 8.788806 4.082569 5.355820 19 C 8.187283 11.551240 12.265527 7.975720 9.149001 20 C 3.984752 7.620261 9.489282 4.755736 6.054861 21 C 4.699589 8.700376 10.838891 6.071711 7.039232 22 C 6.072201 9.922832 11.636506 6.956060 7.941075 23 C 6.758093 10.190846 11.222214 6.759773 7.983429 24 C 6.291531 9.291952 9.925565 5.609021 7.130638 25 C 4.977333 7.977261 8.987666 4.475300 6.117154 26 C 5.273775 2.369921 3.620821 2.360742 3.012515 27 C 6.427619 3.618378 2.346115 2.654659 3.657117 28 C 7.590381 4.070221 1.346432 4.037485 4.668436 29 C 7.836232 3.613972 2.350146 4.948673 5.138923 30 C 6.924423 2.343768 3.605937 4.797343 4.699967 31 C 5.611056 1.356890 4.059933 3.683567 3.671835 32 H 8.044446 6.910634 6.815127 4.792812 3.126712 33 H 6.809548 3.411765 5.075135 4.314660 2.133282 34 H 4.117635 4.772267 5.745053 0.977366 3.241548 35 H 2.847751 2.278191 6.220958 3.355115 4.117050 36 H 2.453566 7.246561 10.609805 6.048809 6.882529 37 H 4.423293 8.706620 11.363156 6.571811 7.290524 38 H 6.768765 10.780693 12.682172 7.975308 8.786051 39 H 7.115187 9.734109 9.768019 5.796471 7.456115 40 H 4.919344 7.364995 7.983218 3.631418 5.626007 41 H 6.569712 4.507202 2.584488 2.261354 3.778450 42 H 8.867827 4.502923 2.591051 5.991666 6.106256 43 H 7.360794 2.554630 4.506213 5.763784 5.426068 44 H 4.183409 2.295846 6.145160 3.359359 2.073676 45 H 3.538731 3.824927 6.766909 2.721647 2.044321 46 H 4.193455 4.642271 5.468455 2.623605 5.181682 47 H 3.433417 4.387888 6.569914 3.940014 5.961191 48 H 4.592898 3.471646 4.882137 3.367351 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447104 6.433816 0.000000 9 N 9.150457 11.239340 7.628149 0.000000 10 C 1.317543 1.358377 5.740630 9.923287 0.000000 11 C 2.200592 1.319582 5.666490 11.313024 2.087823 12 C 2.440103 3.603158 3.364711 10.017070 3.477429 13 C 3.301023 4.419564 2.966901 9.999330 4.297004 14 C 4.615763 5.900855 2.476363 10.045206 5.734276 15 C 5.743694 6.938879 3.180541 10.374813 6.789095 16 C 4.730733 6.443268 1.300711 8.885525 6.000419 17 C 6.070632 8.068987 2.302828 7.749366 7.382717 18 C 5.265959 7.383818 1.381671 6.857001 6.569292 19 C 8.226281 10.372737 6.488058 1.157424 9.084365 20 C 5.639529 7.873036 2.467409 5.383525 6.861220 21 C 6.543115 8.787665 3.729527 4.825835 7.719375 22 C 7.257121 9.502134 4.874445 3.505135 8.325965 23 C 7.175963 9.386674 5.086505 2.591363 8.154104 24 C 6.359983 8.533734 4.254309 3.505569 7.342544 25 C 5.539306 7.738262 2.876190 4.826945 6.655240 26 C 4.021783 4.375269 4.426480 11.336570 4.656871 27 C 4.393889 4.490333 5.187815 11.513532 4.782454 28 C 5.474270 5.062749 6.533741 12.828750 5.625646 29 C 6.164352 5.512890 7.204711 13.912308 6.295208 30 C 5.905889 5.415574 6.681766 13.775887 6.200022 31 C 4.901780 4.864566 5.356426 12.552769 5.428486 32 H 2.098323 2.151024 6.363374 9.628018 1.081073 33 H 3.229524 2.146007 6.160101 12.258539 3.146860 34 H 3.252172 5.042324 1.918618 8.150435 4.395706 35 H 5.092265 6.131156 3.316613 10.936802 6.147740 36 H 6.945662 8.963508 3.345303 7.701512 8.242190 37 H 6.913840 9.108303 4.065489 5.629634 8.112981 38 H 8.084678 10.307642 5.830559 3.487448 9.120551 39 H 6.615338 8.681027 4.894465 3.488267 7.479287 40 H 5.133731 7.231027 2.532498 5.639868 6.228597 41 H 4.189738 4.565200 4.939102 10.715164 4.592496 42 H 7.109620 6.236671 8.277318 14.914512 7.118019 43 H 6.699409 6.080220 7.437638 14.682665 6.964937 44 H 3.266326 3.954839 4.073405 10.944021 4.121130 45 H 2.528043 4.182861 2.756436 9.188592 3.751833 46 H 5.641802 6.970882 3.005447 9.657258 6.672823 47 H 6.642236 7.926499 3.474411 10.554569 7.748809 48 H 6.090218 6.952540 4.187024 11.338793 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391523 1.551704 0.000000 14 C 4.799102 2.544342 1.563212 0.000000 15 C 5.898174 3.918799 2.562606 1.535153 0.000000 16 C 5.462897 2.976880 2.526358 1.506947 2.481670 17 C 7.239424 4.809240 4.825153 3.916770 4.664952 18 C 6.687095 4.391048 4.274780 3.672808 4.350926 19 C 10.359652 8.947430 8.921868 8.919590 9.277949 20 C 7.392693 5.362226 5.284588 4.937094 5.489360 21 C 8.369179 6.395305 6.521574 6.142868 6.775336 22 C 9.241771 7.469145 7.585659 7.340085 7.892935 23 C 9.243537 7.657857 7.619692 7.538480 7.942938 24 C 8.369321 6.821700 6.595867 6.599877 6.886231 25 C 7.401570 5.630841 5.344846 5.240319 5.575346 26 C 3.313434 2.515640 1.525462 2.537344 2.997913 27 C 3.740134 3.584093 2.536407 3.621036 3.662585 28 C 4.397399 4.719192 3.806082 4.763616 4.651706 29 C 4.696390 5.076714 4.348454 5.118538 5.091580 30 C 4.358239 4.386372 3.844265 4.417068 4.633870 31 C 3.668092 3.103797 2.557271 3.122688 3.614682 32 H 3.131557 4.464276 5.221894 6.638360 7.639458 33 H 1.080373 2.860420 3.598943 4.874861 5.922975 34 H 4.404490 2.664641 1.930540 2.481067 3.076160 35 H 4.909191 2.737903 2.163812 1.091708 2.153264 36 H 8.162228 5.770372 5.884690 4.952554 5.661465 37 H 8.609351 6.547498 6.810258 6.305172 7.047566 38 H 10.073381 8.327000 8.544608 8.268855 8.869980 39 H 8.619658 7.278293 6.937848 7.076262 7.229314 40 H 6.861843 5.150064 4.633896 4.619383 4.804912 41 H 4.036909 3.830737 2.733548 3.865128 3.816591 42 H 5.526402 6.123677 5.431264 6.168390 6.054345 43 H 4.998184 5.062709 4.689753 5.088634 5.344597 44 H 2.719627 1.089644 2.184942 2.812682 4.224805 45 H 3.297442 1.089273 2.176718 2.737935 4.183662 46 H 6.080936 4.222871 2.784298 2.169418 1.091289 47 H 6.848299 4.710607 3.511980 2.171148 1.091836 48 H 5.884189 4.244414 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027104 2.500914 3.716477 1.399133 22 C 5.973031 4.402169 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753891 2.487173 3.717286 1.398358 26 C 3.869686 6.254410 5.761670 10.287700 6.766976 27 C 4.877201 7.243026 6.561263 10.529268 7.377177 28 C 6.126730 8.530422 7.909932 11.864807 8.754478 29 C 6.576018 8.989366 8.553693 12.909119 9.548790 30 C 5.870216 8.219294 7.962837 12.722185 9.092859 31 C 4.531558 6.861869 6.611885 11.478706 7.764401 32 H 6.787051 7.986817 7.085101 8.883388 7.166603 33 H 5.739698 7.646800 7.230623 11.274972 8.085965 34 H 2.439521 4.188732 3.174141 7.094012 3.779777 35 H 2.120371 4.267240 4.332033 9.797818 5.703133 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742021 2.723896 4.581581 2.158338 38 H 6.858703 5.066067 4.644080 2.673057 3.401434 39 H 6.184584 5.870653 4.631903 2.673273 3.401518 40 H 3.784775 4.022181 2.686912 4.590047 2.148122 41 H 4.899603 7.145153 6.289961 9.773813 6.919519 42 H 7.639157 10.054626 9.629204 13.927028 10.618565 43 H 6.511059 8.775811 8.659593 13.610916 9.864589 44 H 3.387148 5.160278 5.010077 9.858336 6.122587 45 H 2.569920 3.956445 3.547395 8.105449 4.479199 46 H 2.769311 4.791231 4.198024 8.597344 5.102066 47 H 2.685097 4.464716 4.392269 9.448290 5.588317 48 H 3.436945 5.698727 5.407154 10.257704 6.537254 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405838 1.384460 0.000000 26 C 8.031426 9.070337 9.025236 7.924682 6.718145 27 C 8.701698 9.608494 9.365064 8.151049 7.068848 28 C 10.081798 10.989881 10.723909 9.488918 8.429799 29 C 10.838644 11.845682 11.705927 10.526298 9.386644 30 C 10.316399 11.422365 11.444677 10.359991 9.132624 31 C 8.962937 10.091700 10.173533 9.140133 7.882103 32 H 7.934903 8.373587 8.096717 7.338725 6.842844 33 H 9.088270 10.046645 10.107788 9.218060 8.169455 34 H 5.104217 5.995050 5.838671 4.726308 3.538464 35 H 6.797008 8.065401 8.393768 7.543032 6.170861 36 H 2.929279 4.246335 5.260327 5.271324 4.275254 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262946 9.055494 8.680458 7.413532 6.432234 42 H 11.915342 12.911633 12.743479 11.543411 10.425220 43 H 11.040849 12.198898 12.304762 11.266733 10.006872 44 H 7.076333 8.228540 8.539559 7.771765 6.543329 45 H 5.409773 6.502849 6.797694 6.086169 4.904999 46 H 6.455195 7.444954 7.325293 6.172297 4.940594 47 H 6.782781 7.941747 8.097560 7.136010 5.821891 48 H 7.837310 8.942411 8.944909 7.838002 6.554850 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625055 5.611885 6.428129 7.187735 7.198969 33 H 3.166897 3.691610 4.096281 4.084720 3.606298 34 H 3.200382 3.617372 4.999686 5.880584 5.636046 35 H 2.762820 4.037545 4.989290 5.046446 4.094392 36 H 7.308978 8.318695 9.600874 10.029828 9.215950 37 H 8.331215 9.141986 10.507878 11.150825 10.504415 38 H 10.045594 10.629512 12.012657 12.838434 12.368632 39 H 8.148601 8.190990 9.476285 10.606215 10.581302 40 H 5.904657 6.138702 7.477569 8.484077 8.322493 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988578 4.921043 4.976233 4.040821 45 H 3.461034 4.488501 5.708017 6.129331 5.423663 46 H 3.319634 3.649022 4.727641 5.433296 5.217093 47 H 4.007777 4.724218 5.633699 5.956785 5.404703 48 H 2.671912 3.194788 3.927241 4.236253 3.849945 31 32 33 34 35 31 C 0.000000 32 H 6.465152 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026309 4.983582 0.000000 35 H 2.828090 7.126642 4.779183 3.483162 0.000000 36 H 7.861179 8.797930 8.573760 5.229421 5.211595 37 H 9.129013 8.395915 9.261246 5.631947 6.806413 38 H 11.022527 9.126268 10.880889 7.017227 8.931435 39 H 9.437288 7.385262 9.495188 5.012548 8.081802 40 H 7.130569 6.482206 7.592395 2.756380 5.633064 41 H 3.363428 5.278301 4.255439 3.182951 4.521414 42 H 3.383810 7.965849 4.849057 6.933382 6.052596 43 H 2.132515 7.984644 4.102603 6.554028 4.562903 44 H 2.800513 5.158915 2.676930 3.644989 2.560709 45 H 4.099164 4.603028 3.783536 2.559570 3.028967 46 H 4.242062 7.415986 6.260377 2.653053 3.060132 47 H 4.428569 8.596710 6.840283 3.880950 2.513987 48 H 3.069165 7.887766 5.750841 3.754125 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317084 0.000000 38 H 4.708585 2.455898 0.000000 39 H 6.282710 4.951773 4.298338 0.000000 40 H 4.744394 4.292371 4.950989 2.470145 0.000000 41 H 8.221100 8.814503 10.098876 7.350854 5.456133 42 H 11.091091 12.233076 13.909578 11.582304 9.502386 43 H 9.723627 11.145068 13.113302 11.540858 9.239095 44 H 6.055917 7.086835 9.032271 8.286736 6.107913 45 H 4.864891 5.513019 7.318586 6.656068 4.599062 46 H 5.798768 6.885345 8.468895 6.399578 4.061855 47 H 5.351671 6.963132 8.869828 7.555698 5.164642 48 H 6.691891 8.110828 9.929607 8.105632 5.719877 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975359 4.514482 0.000000 45 H 4.571322 7.187101 6.069814 1.770076 0.000000 46 H 3.490873 6.386964 6.050419 4.763255 4.411888 47 H 4.893547 6.869840 5.982840 4.908565 4.829300 48 H 3.558075 5.131269 4.544447 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724514 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4443367736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000029 0.000036 -0.000038 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1282 220. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000197 0.000000718 0.000000297 2 9 0.000000351 0.000001192 0.000000670 3 9 -0.000000369 0.000000360 -0.000000118 4 8 -0.000000094 -0.000000025 -0.000000149 5 7 0.000000550 -0.000000272 0.000000564 6 7 0.000000652 -0.000000456 0.000000113 7 7 0.000001342 -0.000000412 0.000000592 8 7 -0.000000259 0.000000204 -0.000000166 9 7 -0.000000544 -0.000002078 -0.000001221 10 6 0.000001045 -0.000000843 0.000000071 11 6 0.000000865 -0.000000425 0.000000569 12 6 0.000000654 0.000000282 0.000000320 13 6 -0.000000121 0.000000341 0.000000117 14 6 -0.000000134 0.000000797 0.000000108 15 6 -0.000000690 0.000000805 -0.000000037 16 6 0.000000172 0.000000300 0.000000267 17 6 0.000000008 0.000000163 0.000000021 18 6 -0.000000167 -0.000000005 -0.000000061 19 6 -0.000000176 -0.000001971 -0.000000794 20 6 -0.000000251 -0.000000518 -0.000000428 21 6 -0.000000074 -0.000000692 -0.000000348 22 6 -0.000000297 -0.000001078 -0.000000521 23 6 -0.000000401 -0.000001307 -0.000000832 24 6 -0.000000481 -0.000001127 -0.000000909 25 6 -0.000000538 -0.000000723 -0.000000550 26 6 0.000000112 0.000000552 0.000000238 27 6 -0.000000226 0.000000355 0.000000080 28 6 -0.000000328 0.000000584 0.000000128 29 6 0.000000016 0.000000953 0.000000353 30 6 0.000000104 0.000001162 0.000000538 31 6 0.000000161 0.000000924 0.000000488 32 1 0.000001042 -0.000001192 0.000000144 33 1 0.000000912 0.000000271 0.000000615 34 1 -0.000000172 -0.000000193 -0.000000094 35 1 -0.000000031 0.000000972 0.000000397 36 1 -0.000000061 0.000000267 0.000000114 37 1 0.000000052 -0.000000515 -0.000000142 38 1 -0.000000047 -0.000001275 -0.000000510 39 1 -0.000000622 -0.000001348 -0.000000962 40 1 -0.000000511 -0.000000592 -0.000000597 41 1 -0.000000330 0.000000055 -0.000000177 42 1 -0.000000090 0.000001106 0.000000392 43 1 0.000000267 0.000001469 0.000000749 44 1 0.000000657 0.000000484 0.000000613 45 1 0.000000551 0.000000019 0.000000315 46 1 -0.000000807 0.000000583 -0.000000245 47 1 -0.000000812 0.000001082 -0.000000032 48 1 -0.000000687 0.000001046 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002078 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 0.000000471 RMS 0.000000094 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= 4.05D-11 DEPred=-1.14D-10 R=-3.56D-01 Trust test=-3.56D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.07466544D-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: 0.56429 0.43571 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.449348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978182 7.926496 6.674002 2 9 0 -1.988328 10.819596 2.821618 3 9 0 2.368714 9.374734 -0.053910 4 8 0 1.084367 8.418128 4.471006 5 7 0 1.125676 11.198108 5.088912 6 7 0 2.144335 10.918981 5.933732 7 7 0 2.700459 12.625163 4.565928 8 7 0 -0.492534 7.381469 6.490038 9 7 0 3.769626 4.254521 11.989571 10 6 0 3.060407 11.798003 5.581523 11 6 0 1.478376 12.214631 4.284371 12 6 0 -0.101734 10.427990 5.116293 13 6 0 -0.055003 9.191339 4.180187 14 6 0 -1.351351 8.339590 4.374188 15 6 0 -1.369541 7.118381 3.444126 16 6 0 -1.478630 7.879733 5.803601 17 6 0 -2.193944 7.228495 8.034323 18 6 0 -0.874659 7.012514 7.765525 19 6 0 2.985502 4.722227 11.278212 20 6 0 0.120908 6.429458 8.682177 21 6 0 -0.114447 6.371109 10.060138 22 6 0 0.818295 5.809785 10.914038 23 6 0 2.013878 5.301485 10.396969 24 6 0 2.264278 5.361314 9.023436 25 6 0 1.322266 5.921817 8.177753 26 6 0 0.070377 9.649147 2.730455 27 6 0 1.179551 9.294256 1.966899 28 6 0 1.284311 9.733451 0.659021 29 6 0 0.321858 10.524080 0.058195 30 6 0 -0.789948 10.885350 0.808459 31 6 0 -0.892050 10.445684 2.114853 32 1 0 4.019522 11.849525 6.077670 33 1 0 0.822083 12.620318 3.528129 34 1 0 0.911361 7.972170 5.323318 35 1 0 -2.207654 8.975370 4.141050 36 1 0 -2.744217 7.002666 8.934927 37 1 0 -1.027467 6.781924 10.475338 38 1 0 0.629008 5.770676 11.980297 39 1 0 3.191425 4.966967 8.624141 40 1 0 1.510888 5.962787 7.112272 41 1 0 1.954275 8.676524 2.399724 42 1 0 0.442385 10.846396 -0.968795 43 1 0 -1.578164 11.502450 0.394354 44 1 0 -0.929921 11.080873 4.842116 45 1 0 -0.239449 10.104768 6.147349 46 1 0 -0.487737 6.499150 3.617004 47 1 0 -2.260812 6.514966 3.627520 48 1 0 -1.377719 7.428441 2.397909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918404 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647494 4.234263 4.799949 0.000000 5 N 5.482482 3.870519 5.596289 2.848123 0.000000 6 N 5.978557 5.174363 6.187641 3.085022 1.352516 7 N 7.666055 5.318591 5.658467 4.507760 2.188592 8 N 2.551342 5.245514 7.415059 2.763651 4.375899 9 N 9.341926 12.661184 13.161480 9.004168 10.140165 10 C 7.255801 5.836444 6.173231 4.069587 2.084640 11 C 6.630185 4.012955 5.261026 3.821454 1.343503 12 C 4.117996 2.996352 5.826102 2.421317 1.449264 13 C 4.045234 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697685 3.803867 5.594814 2.960657 5.057233 16 C 1.734486 4.218389 7.165719 2.938474 4.278411 17 C 1.718345 6.333291 9.531197 4.985959 5.954256 18 C 2.539999 6.338481 8.788806 4.082571 5.355819 19 C 8.187284 11.551228 12.265530 7.975716 9.148957 20 C 3.984752 7.620258 9.489283 4.755736 6.054844 21 C 4.699587 8.700381 10.838903 6.071724 7.039241 22 C 6.072199 9.922832 11.636518 6.956069 7.941070 23 C 6.758094 10.190836 11.222216 6.759770 7.983391 24 C 6.291533 9.291934 9.925556 5.609003 7.130572 25 C 4.977334 7.977245 8.987656 4.475280 6.117093 26 C 5.273785 2.369921 3.620821 2.360742 3.012516 27 C 6.427622 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037485 4.668438 29 C 7.836237 3.613972 2.350146 4.948673 5.138925 30 C 6.924434 2.343768 3.605938 4.797342 4.699969 31 C 5.611069 1.356890 4.059933 3.683567 3.671837 32 H 8.044479 6.910636 6.815132 4.792806 3.126712 33 H 6.809588 3.411769 5.075124 4.314650 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241536 35 H 2.847753 2.278195 6.220959 3.355115 4.117050 36 H 2.453566 7.246576 10.609805 6.048817 6.882561 37 H 4.423290 8.706634 11.363176 6.571834 7.290562 38 H 6.768762 10.780697 12.682190 7.975324 8.786062 39 H 7.115189 9.734083 9.768001 5.796442 7.456023 40 H 4.919348 7.364972 7.983196 3.631378 5.625919 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867832 4.502923 2.591051 5.991666 6.106259 43 H 7.360806 2.554630 4.506214 5.763784 5.426071 44 H 4.183453 2.295844 6.145159 3.359359 2.073677 45 H 3.538770 3.824924 6.766911 2.721649 2.044321 46 H 4.193431 4.642269 5.468447 2.623606 5.181681 47 H 3.433379 4.387888 6.569910 3.940015 5.961190 48 H 4.592876 3.471643 4.882134 3.367355 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447082 6.433795 0.000000 9 N 9.150397 11.239271 7.628149 0.000000 10 C 1.317543 1.358377 5.740607 9.923214 0.000000 11 C 2.200591 1.319582 5.666472 11.312969 2.087823 12 C 2.440103 3.603158 3.364698 10.017040 3.477429 13 C 3.301023 4.419560 2.966896 9.999321 4.297002 14 C 4.615761 5.900852 2.476365 10.045210 5.734273 15 C 5.743694 6.938875 3.180556 10.374842 6.789092 16 C 4.730733 6.443269 1.300711 8.885526 6.000418 17 C 6.070654 8.069013 2.302828 7.749366 7.382740 18 C 5.265954 7.383814 1.381671 6.857002 6.569286 19 C 8.226225 10.372675 6.488058 1.157424 9.084299 20 C 5.639505 7.873013 2.467409 5.383526 6.861194 21 C 6.543123 8.787674 3.729529 4.825835 7.719383 22 C 7.257114 9.502126 4.874447 3.505135 8.325956 23 C 7.175915 9.386622 5.086505 2.591364 8.154048 24 C 6.359899 8.533647 4.254308 3.505569 7.342449 25 C 5.539230 7.738187 2.876188 4.826946 6.655157 26 C 4.021786 4.375267 4.426477 11.336563 4.656871 27 C 4.393894 4.490329 5.187813 11.513529 4.782455 28 C 5.474276 5.062746 6.533740 12.828749 5.625648 29 C 6.164358 5.512890 7.204710 13.912304 6.295212 30 C 5.905893 5.415576 6.681765 13.775880 6.200025 31 C 4.901783 4.864567 5.356423 12.552759 5.428488 32 H 2.098323 2.151024 6.363350 9.627933 1.081073 33 H 3.229524 2.146008 6.160086 12.258489 3.146860 34 H 3.252157 5.042306 1.918615 8.150430 4.395688 35 H 5.092263 6.131156 3.316611 10.936799 6.147739 36 H 6.945692 8.963543 3.345303 7.701512 8.242223 37 H 6.913881 9.108347 4.065492 5.629633 8.113026 38 H 8.084689 10.307655 5.830562 3.487448 9.120564 39 H 6.615222 8.680904 4.894463 3.488267 7.479154 40 H 5.133622 7.230919 2.532495 5.639868 6.228479 41 H 4.189744 4.565192 4.939100 10.715165 4.592495 42 H 7.109626 6.236671 8.277317 14.914509 7.118024 43 H 6.699413 6.080224 7.437637 14.682655 6.964941 44 H 3.266326 3.954841 4.073395 10.943991 4.121131 45 H 2.528043 4.182862 2.756419 9.188559 3.751833 46 H 5.641803 6.970874 3.005467 9.657296 6.672819 47 H 6.642235 7.926495 3.474428 10.554605 7.748805 48 H 6.090220 6.952536 4.187037 11.338822 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535153 0.000000 16 C 5.462900 2.976886 2.526360 1.506947 2.481668 17 C 7.239450 4.809264 4.825162 3.916770 4.664941 18 C 6.687094 4.391050 4.274782 3.672810 4.350931 19 C 10.359602 8.947402 8.921859 8.919593 9.277976 20 C 7.392675 5.362216 5.284585 4.937096 5.489374 21 C 8.369188 6.395315 6.521583 6.142871 6.775343 22 C 9.241766 7.469144 7.585664 7.340089 7.892948 23 C 9.243495 7.657833 7.619685 7.538483 7.942962 24 C 8.369249 6.821656 6.595848 6.599879 6.886263 25 C 7.401506 5.630800 5.344826 5.240320 5.575375 26 C 3.313430 2.515640 1.525462 2.537343 2.997911 27 C 3.740128 3.584093 2.536407 3.621034 3.662581 28 C 4.397394 4.719192 3.806082 4.763615 4.651702 29 C 4.696388 5.076714 4.348454 5.118537 5.091577 30 C 4.358239 4.386371 3.844265 4.417068 4.633867 31 C 3.668092 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221891 6.638356 7.639455 33 H 1.080373 2.860420 3.598938 4.874860 5.922970 34 H 4.404474 2.664634 1.930539 2.481071 3.076172 35 H 4.909192 2.737902 2.163812 1.091708 2.153264 36 H 8.162263 5.770401 5.884701 4.952553 5.661450 37 H 8.609392 6.547530 6.810278 6.305177 7.047564 38 H 10.073393 8.327011 8.544619 8.268859 8.869989 39 H 8.619558 7.278233 6.937819 7.076263 7.229353 40 H 6.861751 5.150002 4.633862 4.619384 4.804951 41 H 4.036902 3.830738 2.733548 3.865126 3.816587 42 H 5.526400 6.123677 5.431264 6.168389 6.054341 43 H 4.998186 5.062708 4.689753 5.088635 5.344595 44 H 2.719629 1.089644 2.184942 2.812684 4.224806 45 H 3.297443 1.089273 2.176718 2.737934 4.183663 46 H 6.080929 4.222872 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254417 5.761672 10.287694 6.766975 27 C 4.877200 7.243029 6.561264 10.529266 7.377177 28 C 6.126729 8.530425 7.909933 11.864806 8.754479 29 C 6.576019 8.989370 8.553695 12.909116 9.548789 30 C 5.870218 8.219301 7.962839 12.722178 9.092858 31 C 4.531561 6.861877 6.611887 11.478698 7.764399 32 H 6.787049 7.986838 7.085093 8.883311 7.166574 33 H 5.739703 7.646827 7.230624 11.274928 8.085951 34 H 2.439523 4.188738 3.174143 7.094008 3.779776 35 H 2.120371 4.267240 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742015 2.723896 4.581580 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022186 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054630 9.629205 13.927026 10.618566 43 H 6.511062 8.775819 8.659596 13.610908 9.864588 44 H 3.387157 5.160307 5.010082 9.858309 6.122579 45 H 2.569925 3.956472 3.547397 8.105418 4.479187 46 H 2.769311 4.791220 4.198032 8.597380 5.102086 47 H 2.685094 4.464696 4.392273 9.448323 5.588332 48 H 3.436944 5.698716 5.407159 10.257732 6.537268 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031435 9.070342 9.025231 7.924666 6.718130 27 C 8.701708 9.608503 9.365063 8.151036 7.068834 28 C 10.081808 10.989890 10.723908 9.488907 8.429788 29 C 10.838653 11.845689 11.705925 10.526287 9.386632 30 C 10.316406 11.422369 11.444671 10.359977 9.132612 31 C 8.962944 10.091704 10.173526 9.140117 7.882088 32 H 7.934910 8.373576 8.096652 7.338618 6.842753 33 H 9.088280 10.046642 10.107752 9.217997 8.169400 34 H 5.104228 5.995058 5.838667 4.726291 3.538444 35 H 6.797006 8.065399 8.393765 7.543028 6.170858 36 H 2.929274 4.246331 5.260328 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055506 8.680459 7.413520 6.432221 42 H 11.915352 12.911641 12.743477 11.543401 10.425210 43 H 11.040855 12.198901 12.304756 11.266719 10.006860 44 H 7.076343 8.228540 8.539536 7.771725 6.543293 45 H 5.409783 6.502847 6.797667 6.086122 4.904954 46 H 6.455208 7.444974 7.325326 6.172339 4.940633 47 H 6.782783 7.941758 8.097589 7.136054 5.821932 48 H 7.837318 8.942425 8.944933 7.838033 6.554878 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625056 5.611887 6.428134 7.187740 7.198974 33 H 3.166891 3.691599 4.096270 4.084713 3.606295 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762821 4.037546 4.989291 5.046448 4.094396 36 H 7.308986 8.318699 9.600877 10.029833 9.215958 37 H 8.331233 9.142006 10.507897 11.150842 10.504431 38 H 10.045605 10.629527 12.012672 12.838447 12.368641 39 H 8.148576 8.190967 9.476265 10.606195 10.581280 40 H 5.904629 6.138675 7.477545 8.484055 8.322471 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921042 4.976231 4.040818 45 H 3.461033 4.488502 5.708018 6.129331 5.423662 46 H 3.319630 3.649015 4.727634 5.433289 5.217088 47 H 4.007775 4.724215 5.633695 5.956783 5.404702 48 H 2.671911 3.194787 3.927239 4.236249 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026290 4.983568 0.000000 35 H 2.828093 7.126639 4.779186 3.483164 0.000000 36 H 7.861190 8.797962 8.573796 5.229428 5.211595 37 H 9.129029 8.395961 9.261284 5.631967 6.806413 38 H 11.022536 9.126281 10.880901 7.017241 8.931434 39 H 9.437263 7.385111 9.495099 5.012521 8.081798 40 H 7.130545 6.482078 7.592315 2.756340 5.633061 41 H 3.363428 5.278302 4.255428 3.182952 4.521414 42 H 3.383810 7.965855 4.849050 6.933383 6.052599 43 H 2.132515 7.984649 4.102603 6.554029 4.562907 44 H 2.800511 5.158916 2.676933 3.644985 2.560710 45 H 4.099163 4.603028 3.783537 2.559564 3.028962 46 H 4.242058 7.415981 6.260369 2.653068 3.060131 47 H 4.428568 8.596706 6.840280 3.880961 2.513987 48 H 3.069161 7.887765 5.750835 3.754137 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814524 10.098894 7.350831 5.456104 42 H 11.091096 12.233093 13.909591 11.582285 9.502367 43 H 9.723637 11.145082 13.113310 11.540836 9.239076 44 H 6.055952 7.086866 9.032280 8.286680 6.107861 45 H 4.864925 5.513053 7.318596 6.656005 4.598996 46 H 5.798753 6.885348 8.468911 6.399629 4.061906 47 H 5.351645 6.963119 8.869831 7.555754 5.164699 48 H 6.691876 8.110827 9.929617 8.105671 5.719913 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975356 4.514479 0.000000 45 H 4.571324 7.187101 6.069812 1.770076 0.000000 46 H 3.490867 6.386957 6.050414 4.763256 4.411890 47 H 4.893544 6.869837 5.982839 4.908566 4.829299 48 H 3.558075 5.131266 4.544443 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724517 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447597633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1689. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1689. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2787 368. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000032 0.000000764 0.000000287 2 9 0.000000335 0.000001150 0.000000685 3 9 -0.000000418 0.000000384 -0.000000081 4 8 -0.000000170 -0.000000044 -0.000000115 5 7 0.000000680 -0.000000112 0.000000314 6 7 0.000000861 -0.000000680 0.000000317 7 7 0.000000946 -0.000000545 0.000000425 8 7 -0.000000190 0.000000032 -0.000000197 9 7 -0.000000386 -0.000002216 -0.000001088 10 6 0.000000957 -0.000000814 0.000000230 11 6 0.000001053 -0.000000038 0.000000469 12 6 0.000000452 0.000000130 0.000000361 13 6 0.000000062 0.000000339 0.000000202 14 6 -0.000000175 0.000000664 0.000000180 15 6 -0.000000640 0.000000821 -0.000000074 16 6 -0.000000200 0.000000510 0.000000084 17 6 -0.000000051 0.000000301 0.000000074 18 6 -0.000000256 -0.000000059 -0.000000009 19 6 -0.000000667 -0.000001640 -0.000001222 20 6 -0.000000223 -0.000000500 -0.000000401 21 6 -0.000000044 -0.000000695 -0.000000228 22 6 0.000000020 -0.000001164 -0.000000590 23 6 -0.000000324 -0.000001383 -0.000000697 24 6 -0.000000534 -0.000001212 -0.000000637 25 6 -0.000000369 -0.000000815 -0.000000559 26 6 0.000000017 0.000000546 0.000000261 27 6 -0.000000180 0.000000368 0.000000035 28 6 -0.000000218 0.000000583 0.000000067 29 6 -0.000000052 0.000000951 0.000000372 30 6 0.000000132 0.000001149 0.000000530 31 6 0.000000169 0.000000957 0.000000463 32 1 0.000001046 -0.000001191 0.000000165 33 1 0.000000974 0.000000184 0.000000699 34 1 -0.000000163 -0.000000134 -0.000000176 35 1 -0.000000023 0.000000969 0.000000394 36 1 -0.000000029 0.000000291 0.000000107 37 1 0.000000073 -0.000000446 -0.000000147 38 1 -0.000000033 -0.000001202 -0.000000560 39 1 -0.000000698 -0.000001406 -0.000000983 40 1 -0.000000561 -0.000000647 -0.000000619 41 1 -0.000000313 0.000000071 -0.000000157 42 1 -0.000000089 0.000001101 0.000000400 43 1 0.000000261 0.000001443 0.000000751 44 1 0.000000694 0.000000480 0.000000613 45 1 0.000000552 0.000000051 0.000000343 46 1 -0.000000821 0.000000579 -0.000000260 47 1 -0.000000805 0.000001085 -0.000000043 48 1 -0.000000684 0.000001038 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 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 0.000000253 RMS 0.000000049 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.55D-11 DEPred=-5.45D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 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=-4.58246336D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362067D-03 Quartic linear search produced a step of -0.71653. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 -0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 -0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000150 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.145627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978167 7.926544 6.674019 2 9 0 -1.988330 10.819584 2.821610 3 9 0 2.368727 9.374737 -0.053903 4 8 0 1.084376 8.418143 4.471016 5 7 0 1.125661 11.198129 5.088905 6 7 0 2.144327 10.919012 5.933719 7 7 0 2.700424 12.625204 4.565916 8 7 0 -0.492531 7.381461 6.490039 9 7 0 3.769607 4.254461 11.989556 10 6 0 3.060388 11.798046 5.581507 11 6 0 1.478344 12.214658 4.284364 12 6 0 -0.101741 10.427999 5.116291 13 6 0 -0.054999 9.191344 4.180190 14 6 0 -1.351341 8.339585 4.374190 15 6 0 -1.369511 7.118368 3.444139 16 6 0 -1.478622 7.879741 5.803606 17 6 0 -2.193933 7.228535 8.034339 18 6 0 -0.874655 7.012524 7.765532 19 6 0 2.985487 4.722179 11.278201 20 6 0 0.120907 6.429454 8.682179 21 6 0 -0.114435 6.371124 10.060143 22 6 0 0.818302 5.809786 10.914039 23 6 0 2.013868 5.301452 10.396963 24 6 0 2.264255 5.361261 9.023427 25 6 0 1.322248 5.921778 8.177748 26 6 0 0.070382 9.649148 2.730456 27 6 0 1.179559 9.294261 1.966904 28 6 0 1.284319 9.733450 0.659025 29 6 0 0.321863 10.524071 0.058193 30 6 0 -0.789947 10.885336 0.808453 31 6 0 -0.892049 10.445676 2.114849 32 1 0 4.019505 11.849578 6.077649 33 1 0 0.822043 12.620339 3.528127 34 1 0 0.911366 7.972175 5.323322 35 1 0 -2.207649 8.975355 4.141040 36 1 0 -2.744203 7.002724 8.934949 37 1 0 -1.027440 6.781966 10.475349 38 1 0 0.629026 5.770692 11.980300 39 1 0 3.191388 4.966887 8.624126 40 1 0 1.510860 5.962734 7.112264 41 1 0 1.954287 8.676534 2.399733 42 1 0 0.442390 10.846382 -0.968798 43 1 0 -1.578166 11.502429 0.394344 44 1 0 -0.929936 11.080872 4.842113 45 1 0 -0.239450 10.104779 6.147349 46 1 0 -0.487704 6.499146 3.617031 47 1 0 -2.260779 6.514947 3.627529 48 1 0 -1.377681 7.428418 2.397919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918385 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647488 4.234263 4.799950 0.000000 5 N 5.482451 3.870512 5.596288 2.848125 0.000000 6 N 5.978533 5.174357 6.187629 3.085019 1.352516 7 N 7.666022 5.318579 5.658470 4.507769 2.188592 8 N 2.551342 5.245519 7.415060 2.763657 4.375920 9 N 9.341926 12.661197 13.161481 9.004174 10.140216 10 C 7.255774 5.836435 6.173221 4.069589 2.084640 11 C 6.630148 4.012944 5.261035 3.821463 1.343503 12 C 4.117963 2.996351 5.826103 2.421316 1.449264 13 C 4.045221 2.869613 4.882174 1.407336 2.499381 14 C 2.847171 2.994437 5.875240 2.438906 3.849367 15 C 3.697708 3.803877 5.594812 2.960651 5.057231 16 C 1.734486 4.218386 7.165718 2.938475 4.278410 17 C 1.718345 6.333281 9.531196 4.985955 5.954239 18 C 2.539999 6.338480 8.788807 4.082572 5.355827 19 C 8.187284 11.551240 12.265532 7.975722 9.149004 20 C 3.984752 7.620262 9.489284 4.755739 6.054868 21 C 4.699588 8.700381 10.838898 6.071719 7.039249 22 C 6.072200 9.922836 11.636513 6.956067 7.941090 23 C 6.758094 10.190846 11.222217 6.759775 7.983433 24 C 6.291532 9.291948 9.925564 5.609018 7.130631 25 C 4.977333 7.977257 8.987664 4.475296 6.117146 26 C 5.273775 2.369921 3.620821 2.360743 3.012513 27 C 6.427617 3.618378 2.346115 2.654660 3.657117 28 C 7.590379 4.070221 1.346432 4.037485 4.668436 29 C 7.836230 3.613972 2.350146 4.948674 5.138921 30 C 6.924422 2.343768 3.605938 4.797343 4.699964 31 C 5.611055 1.356890 4.059932 3.683567 3.671831 32 H 8.044455 6.910626 6.815117 4.792807 3.126712 33 H 6.809548 3.411756 5.075145 4.314663 2.133282 34 H 4.117636 4.772268 5.745052 0.977366 3.241551 35 H 2.847751 2.278196 6.220953 3.355115 4.117054 36 H 2.453566 7.246563 10.609805 6.048812 6.882538 37 H 4.423291 8.706629 11.363167 6.571823 7.290551 38 H 6.768764 10.780699 12.682182 7.975318 8.786072 39 H 7.115188 9.734102 9.768014 5.796463 7.456098 40 H 4.919346 7.364987 7.983211 3.631407 5.625987 41 H 6.569711 4.507202 2.584488 2.261354 3.778452 42 H 8.867825 4.502923 2.591051 5.991667 6.106255 43 H 7.360793 2.554630 4.506214 5.763784 5.426064 44 H 4.183409 2.295845 6.145164 3.359359 2.073676 45 H 3.538737 3.824927 6.766910 2.721645 2.044321 46 H 4.193452 4.642279 5.468453 2.623600 5.181680 47 H 3.433417 4.387896 6.569906 3.940011 5.961190 48 H 4.592898 3.471658 4.882126 3.367345 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447109 6.433820 0.000000 9 N 9.150461 11.239347 7.628148 0.000000 10 C 1.317543 1.358377 5.740635 9.923294 0.000000 11 C 2.200591 1.319582 5.666493 11.313028 2.087823 12 C 2.440103 3.603158 3.364712 10.017069 3.477429 13 C 3.301020 4.419562 2.966903 9.999331 4.297001 14 C 4.615763 5.900854 2.476363 10.045206 5.734275 15 C 5.743689 6.938876 3.180537 10.374809 6.789089 16 C 4.730736 6.443270 1.300711 8.885525 6.000422 17 C 6.070645 8.068998 2.302828 7.749366 7.382730 18 C 5.265970 7.383827 1.381671 6.857001 6.569303 19 C 8.226286 10.372745 6.488057 1.157424 9.084373 20 C 5.639539 7.873046 2.467408 5.383525 6.861232 21 C 6.543139 8.787689 3.729528 4.825835 7.719402 22 C 7.257143 9.502156 4.874446 3.505135 8.325990 23 C 7.175970 9.386682 5.086504 2.591364 8.154113 24 C 6.359975 8.533728 4.254307 3.505569 7.342537 25 C 5.539299 7.738256 2.876188 4.826945 6.655233 26 C 4.021778 4.375265 4.426481 11.336571 4.656864 27 C 4.393884 4.490331 5.187816 11.513534 4.782448 28 C 5.474264 5.062745 6.533741 12.828754 5.625638 29 C 6.164346 5.512884 7.204712 13.912310 6.295199 30 C 5.905883 5.415566 6.681767 13.775889 6.200013 31 C 4.901775 4.864559 5.356427 12.552769 5.428478 32 H 2.098323 2.151024 6.363380 9.628027 1.081073 33 H 3.229524 2.146007 6.160103 12.258542 3.146859 34 H 3.252173 5.042328 1.918619 8.150437 4.395708 35 H 5.092269 6.131158 3.316613 10.936802 6.147743 36 H 6.945677 8.963520 3.345303 7.701513 8.242206 37 H 6.913875 9.108337 4.065491 5.629633 8.113020 38 H 8.084707 10.307673 5.830561 3.487448 9.120586 39 H 6.615317 8.681009 4.894462 3.488267 7.479266 40 H 5.133707 7.231007 2.532494 5.639868 6.228574 41 H 4.189735 4.565201 4.939103 10.715168 4.592491 42 H 7.109614 6.236665 8.277319 14.914515 7.118010 43 H 6.699403 6.080211 7.437639 14.682665 6.964928 44 H 3.266328 3.954840 4.073404 10.944018 4.121131 45 H 2.528045 4.182862 2.756437 9.188588 3.751834 46 H 5.641795 6.970877 3.005441 9.657250 6.672815 47 H 6.642233 7.926496 3.474408 10.554565 7.748805 48 H 6.090211 6.952534 4.187021 11.338787 6.994664 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799102 2.544344 1.563212 0.000000 15 C 5.898172 3.918799 2.562605 1.535153 0.000000 16 C 5.462898 2.976881 2.526358 1.506947 2.481668 17 C 7.239431 4.809245 4.825155 3.916770 4.664948 18 C 6.687101 4.391052 4.274782 3.672808 4.350921 19 C 10.359656 8.947429 8.921869 8.919590 9.277945 20 C 7.392699 5.362228 5.284590 4.937094 5.489355 21 C 8.369197 6.395316 6.521581 6.142869 6.775330 22 C 9.241787 7.469153 7.585665 7.340086 7.892928 23 C 9.243542 7.657857 7.619694 7.538480 7.942933 24 C 8.369314 6.821691 6.595863 6.599875 6.886228 25 C 7.401563 5.630833 5.344842 5.240317 5.575342 26 C 3.313432 2.515640 1.525462 2.537343 2.997913 27 C 3.740136 3.584094 2.536407 3.621033 3.662580 28 C 4.397400 4.719193 3.806082 4.763613 4.651702 29 C 4.696389 5.076715 4.348454 5.118536 5.091580 30 C 4.358234 4.386372 3.844265 4.417068 4.633874 31 C 3.668087 3.103797 2.557271 3.122689 3.614687 32 H 3.131557 4.464276 5.221890 6.638358 7.639451 33 H 1.080373 2.860420 3.598944 4.874861 5.922976 34 H 4.404493 2.664642 1.930540 2.481065 3.076153 35 H 4.909193 2.737908 2.163813 1.091708 2.153264 36 H 8.162236 5.770378 5.884693 4.952554 5.661461 37 H 8.609378 6.547517 6.810269 6.305175 7.047559 38 H 10.073404 8.327013 8.544616 8.268856 8.869973 39 H 8.619642 7.278279 6.937840 7.076259 7.229311 40 H 6.861825 5.150046 4.633885 4.619379 4.804911 41 H 4.036914 3.830739 2.733548 3.865124 3.816582 42 H 5.526400 6.123678 5.431264 6.168388 6.054345 43 H 4.998178 5.062708 4.689753 5.088635 5.344603 44 H 2.719627 1.089644 2.184942 2.812683 4.224807 45 H 3.297442 1.089273 2.176718 2.737938 4.183662 46 H 6.080934 4.222870 2.784298 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171148 1.091836 48 H 5.884186 4.244414 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320125 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933604 3.763207 2.452062 2.418972 25 C 4.161134 3.753892 2.487173 3.717286 1.398358 26 C 3.869686 6.254411 5.761672 10.287701 6.766978 27 C 4.877200 7.243027 6.561265 10.529271 7.377180 28 C 6.126729 8.530422 7.909933 11.864810 8.754481 29 C 6.576017 8.989366 8.553694 12.909122 9.548791 30 C 5.870216 8.219294 7.962838 12.722187 9.092860 31 C 4.531558 6.861870 6.611886 11.478707 7.764402 32 H 6.787055 7.986832 7.085113 8.883398 7.166616 33 H 5.739699 7.646804 7.230627 11.274976 8.085970 34 H 2.439521 4.188735 3.174144 7.094014 3.779780 35 H 2.120372 4.267241 4.332034 9.797818 5.703134 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820151 2.742017 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184582 5.870655 4.631903 2.673273 3.401518 40 H 3.784773 4.022184 2.686912 4.590047 2.148122 41 H 4.899602 7.145153 6.289963 9.773817 6.919522 42 H 7.639156 10.054625 9.629205 13.927031 10.618567 43 H 6.511060 8.775811 8.659595 13.610917 9.864590 44 H 3.387147 5.160280 5.010078 9.858333 6.122587 45 H 2.569923 3.956452 3.547399 8.105445 4.479200 46 H 2.769308 4.791224 4.198016 8.597336 5.102057 47 H 2.685096 4.464712 4.392265 9.448286 5.588312 48 H 3.436944 5.698724 5.407150 10.257698 6.537249 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405838 1.384460 0.000000 26 C 8.031432 9.070342 9.025238 7.924679 6.718142 27 C 8.701704 9.608501 9.365067 8.151047 7.068845 28 C 10.081804 10.989888 10.723912 9.488916 8.429797 29 C 10.838650 11.845688 11.705930 10.526296 9.386641 30 C 10.316404 11.422370 11.444678 10.359988 9.132622 31 C 8.962943 10.091705 10.173534 9.140130 7.882100 32 H 7.934934 8.373617 8.096729 7.338717 6.842837 33 H 9.088285 10.046659 10.107793 9.218054 8.169449 34 H 5.104224 5.995057 5.838673 4.726305 3.538460 35 H 6.797010 8.065403 8.393768 7.543030 6.170860 36 H 2.929277 4.246333 5.260328 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262954 9.055502 8.680461 7.413531 6.432232 42 H 11.915349 12.911639 12.743481 11.543410 10.425218 43 H 11.040855 12.198903 12.304764 11.266730 10.006869 44 H 7.076341 8.228546 8.539557 7.771756 6.543320 45 H 5.409784 6.502856 6.797691 6.086159 4.904989 46 H 6.455185 7.444944 7.325285 6.172291 4.940588 47 H 6.782772 7.941739 8.097555 7.136009 5.821891 48 H 7.837304 8.942405 8.944903 7.837996 6.554845 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611876 6.428119 7.187724 7.198959 33 H 3.166899 3.691616 4.096288 4.084723 3.606296 34 H 3.200382 3.617371 4.999685 5.880584 5.636046 35 H 2.762819 4.037542 4.989286 5.046443 4.094392 36 H 7.308979 8.318696 9.600874 10.029828 9.215950 37 H 8.331225 9.141997 10.507888 11.150835 10.504424 38 H 10.045602 10.629521 12.012666 12.838443 12.368640 39 H 8.148594 8.190984 9.476279 10.606209 10.581295 40 H 5.904648 6.138694 7.477561 8.484069 8.322485 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988581 4.921047 4.976236 4.040823 45 H 3.461034 4.488502 5.708018 6.129332 5.423664 46 H 3.319637 3.649021 4.727642 5.433300 5.217100 47 H 4.007776 4.724212 5.633693 5.956784 5.404705 48 H 2.671911 3.194780 3.927234 4.236252 3.849950 31 32 33 34 35 31 C 0.000000 32 H 6.465143 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026310 4.983587 0.000000 35 H 2.828090 7.126644 4.779185 3.483162 0.000000 36 H 7.861180 8.797949 8.573764 5.229424 5.211596 37 H 9.129023 8.395958 9.261268 5.631958 6.806418 38 H 11.022535 9.126308 10.880908 7.017236 8.931439 39 H 9.437281 7.385239 9.495174 5.012541 8.081799 40 H 7.130561 6.482181 7.592379 2.756367 5.633060 41 H 3.363428 5.278294 4.255449 3.182951 4.521410 42 H 3.383810 7.965837 4.849061 6.933381 6.052594 43 H 2.132515 7.984634 4.102598 6.554028 4.562903 44 H 2.800514 5.158916 2.676929 3.644990 2.560714 45 H 4.099165 4.603029 3.783535 2.559570 3.028974 46 H 4.242068 7.415976 6.260379 2.653043 3.060131 47 H 4.428572 8.596705 6.840284 3.880944 2.513985 48 H 3.069171 7.887755 5.750843 3.754116 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708582 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814514 10.098886 7.350848 5.456124 42 H 11.091090 12.233085 13.909587 11.582299 9.502379 43 H 9.723627 11.145077 13.113310 11.540852 9.239088 44 H 6.055919 7.086850 9.032280 8.286721 6.107897 45 H 4.864899 5.513039 7.318598 6.656050 4.599042 46 H 5.798761 6.885334 8.468884 6.399573 4.061853 47 H 5.351666 6.963121 8.869818 7.555700 5.164646 48 H 6.691888 8.110823 9.929600 8.105627 5.719873 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479375 5.975362 4.514484 0.000000 45 H 4.571323 7.187102 6.069815 1.770076 0.000000 46 H 3.490868 6.386969 6.050427 4.763256 4.411885 47 H 4.893539 6.869838 5.982844 4.908567 4.829302 48 H 3.558062 5.131269 4.544455 4.417576 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298764 0.0724514 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4443217412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000056 0.000024 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000030 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000138 0.000000559 0.000000203 2 9 0.000000354 0.000001130 0.000000677 3 9 -0.000000442 0.000000384 -0.000000074 4 8 -0.000000150 -0.000000098 -0.000000132 5 7 0.000000706 -0.000000213 0.000000643 6 7 0.000000650 -0.000000541 0.000000102 7 7 0.000001269 -0.000000610 0.000000549 8 7 -0.000000212 0.000000241 -0.000000105 9 7 -0.000000461 -0.000002136 -0.000001157 10 6 0.000000954 -0.000000737 0.000000191 11 6 0.000000904 -0.000000202 0.000000440 12 6 0.000000634 0.000000244 0.000000363 13 6 0.000000001 0.000000281 0.000000103 14 6 -0.000000171 0.000000673 0.000000145 15 6 -0.000000759 0.000000805 -0.000000083 16 6 -0.000000063 0.000000453 0.000000172 17 6 -0.000000074 0.000000302 0.000000114 18 6 -0.000000157 -0.000000065 -0.000000214 19 6 -0.000000449 -0.000001791 -0.000001000 20 6 -0.000000225 -0.000000512 -0.000000302 21 6 -0.000000123 -0.000000756 -0.000000332 22 6 -0.000000128 -0.000001125 -0.000000553 23 6 -0.000000310 -0.000001372 -0.000000791 24 6 -0.000000482 -0.000001181 -0.000000720 25 6 -0.000000415 -0.000000688 -0.000000575 26 6 0.000000041 0.000000548 0.000000204 27 6 -0.000000231 0.000000352 0.000000047 28 6 -0.000000167 0.000000553 0.000000068 29 6 -0.000000057 0.000000952 0.000000367 30 6 0.000000122 0.000001152 0.000000565 31 6 0.000000149 0.000000983 0.000000507 32 1 0.000001017 -0.000001196 0.000000136 33 1 0.000000902 0.000000250 0.000000614 34 1 -0.000000126 -0.000000078 -0.000000115 35 1 0.000000054 0.000001080 0.000000452 36 1 -0.000000024 0.000000279 0.000000102 37 1 0.000000070 -0.000000511 -0.000000161 38 1 -0.000000038 -0.000001265 -0.000000516 39 1 -0.000000653 -0.000001350 -0.000000958 40 1 -0.000000552 -0.000000612 -0.000000598 41 1 -0.000000311 0.000000057 -0.000000164 42 1 -0.000000081 0.000001106 0.000000391 43 1 0.000000277 0.000001461 0.000000755 44 1 0.000000682 0.000000497 0.000000605 45 1 0.000000527 0.000000003 0.000000343 46 1 -0.000000820 0.000000574 -0.000000277 47 1 -0.000000807 0.000001078 -0.000000038 48 1 -0.000000692 0.000001041 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 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 0.000000425 RMS 0.000000070 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= 2.14D-11 DEPred=-7.15D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 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=-1.67281131D-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= 2.88362073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93229 0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93267 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88247 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00001 -0.00001 2.14218 A41 2.15730 -0.00000 0.00000 0.00001 0.00001 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 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D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000402 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-8.309901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926442 6.673982 2 9 0 -1.988322 10.819620 2.821634 3 9 0 2.368688 9.374722 -0.053925 4 8 0 1.084358 8.418113 4.470995 5 7 0 1.125699 11.198084 5.088918 6 7 0 2.144353 10.918941 5.933738 7 7 0 2.700506 12.625110 4.565931 8 7 0 -0.492537 7.381479 6.490039 9 7 0 3.769647 4.254600 11.989592 10 6 0 3.060441 11.797947 5.581526 11 6 0 1.478416 12.214599 4.284374 12 6 0 -0.101721 10.427983 5.116297 13 6 0 -0.055007 9.191335 4.180186 14 6 0 -1.351361 8.339597 4.374188 15 6 0 -1.369570 7.118396 3.444116 16 6 0 -1.478638 7.879727 5.803597 17 6 0 -2.193961 7.228443 8.034304 18 6 0 -0.874667 7.012499 7.765517 19 6 0 2.985517 4.722289 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114476 6.371069 10.060130 22 6 0 0.818272 5.809764 10.914035 23 6 0 2.013887 5.301526 10.396979 24 6 0 2.264312 5.361398 9.023453 25 6 0 1.322294 5.921881 8.177763 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179535 9.294249 1.966891 28 6 0 1.284293 9.733448 0.659015 29 6 0 0.321847 10.524092 0.058197 30 6 0 -0.789951 10.885371 0.808469 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019557 11.849453 6.077673 33 1 0 0.822129 12.620295 3.528132 34 1 0 0.911356 7.972162 5.323311 35 1 0 -2.207661 8.975387 4.141060 36 1 0 -2.744238 7.002592 8.934899 37 1 0 -1.027521 6.781837 10.475322 38 1 0 0.628965 5.770621 11.980289 39 1 0 3.191484 4.967100 8.624167 40 1 0 1.510936 5.962883 7.112287 41 1 0 1.954255 8.676505 2.399708 42 1 0 0.442372 10.846411 -0.968791 43 1 0 -1.578162 11.502482 0.394372 44 1 0 -0.929901 11.080878 4.842125 45 1 0 -0.239439 10.104758 6.147352 46 1 0 -0.487771 6.499155 3.616983 47 1 0 -2.260845 6.514987 3.627511 48 1 0 -1.377752 7.428464 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482524 3.870521 5.596293 2.848118 0.000000 6 N 5.978594 5.174366 6.187652 3.085020 1.352516 7 N 7.666100 5.318597 5.658462 4.507746 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375877 9 N 9.341927 12.661167 13.161483 9.004162 10.140105 10 C 7.255840 5.836449 6.173237 4.069578 2.084640 11 C 6.630230 4.012960 5.261019 3.821441 1.343503 12 C 4.118037 2.996351 5.826103 2.421317 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697658 3.803866 5.594807 2.960660 5.057232 16 C 1.734487 4.218394 7.165716 2.938475 4.278414 17 C 1.718345 6.333305 9.531197 4.985966 5.954283 18 C 2.539999 6.338484 8.788807 4.082574 5.355816 19 C 8.187284 11.551212 12.265533 7.975710 9.148902 20 C 3.984752 7.620254 9.489285 4.755735 6.054822 21 C 4.699585 8.700386 10.838917 6.071739 7.039251 22 C 6.072198 9.922831 11.636531 6.956081 7.941064 23 C 6.758094 10.190823 11.222218 6.759765 7.983344 24 C 6.291535 9.291912 9.925545 5.608981 7.130491 25 C 4.977337 7.977226 8.987643 4.475256 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836244 3.613973 2.350146 4.948672 5.138929 30 C 6.924446 2.343768 3.605938 4.797342 4.699973 31 C 5.611084 1.356890 4.059933 3.683567 3.671839 32 H 8.044515 6.910640 6.815141 4.792797 3.126712 33 H 6.809636 3.411774 5.075108 4.314637 2.133282 34 H 4.117652 4.772267 5.745055 0.977366 3.241520 35 H 2.847756 2.278199 6.220960 3.355115 4.117050 36 H 2.453565 7.246594 10.609805 6.048825 6.882597 37 H 4.423286 8.706651 11.363200 6.571862 7.290607 38 H 6.768760 10.780702 12.682211 7.975343 8.786074 39 H 7.115192 9.734052 9.767978 5.796405 7.455912 40 H 4.919353 7.364944 7.983168 3.631329 5.625812 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106263 43 H 7.360821 2.554630 4.506214 5.763783 5.426074 44 H 4.183504 2.295842 6.145157 3.359359 2.073677 45 H 3.538816 3.824921 6.766913 2.721651 2.044321 46 H 4.193404 4.642267 5.468437 2.623609 5.181680 47 H 3.433336 4.387889 6.569903 3.940017 5.961190 48 H 4.592852 3.471640 4.882129 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433770 0.000000 9 N 9.150322 11.239184 7.628150 0.000000 10 C 1.317543 1.358377 5.740578 9.923123 0.000000 11 C 2.200591 1.319583 5.666450 11.312900 2.087823 12 C 2.440103 3.603158 3.364683 10.017002 3.477428 13 C 3.301024 4.419555 2.966890 9.999308 4.296999 14 C 4.615759 5.900849 2.476367 10.045213 5.734270 15 C 5.743694 6.938868 3.180573 10.374875 6.789088 16 C 4.730732 6.443270 1.300710 8.885526 6.000416 17 C 6.070677 8.069042 2.302828 7.749366 7.382765 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226155 10.372596 6.488059 1.157424 9.084215 20 C 5.639475 7.872984 2.467409 5.383526 6.861161 21 C 6.543130 8.787683 3.729532 4.825834 7.719390 22 C 7.257103 9.502115 4.874449 3.505135 8.325942 23 C 7.175855 9.386557 5.086506 2.591363 8.153977 24 C 6.359797 8.533539 4.254307 3.505569 7.342332 25 C 5.539137 7.738093 2.876187 4.826946 6.655055 26 C 4.021791 4.375263 4.426474 11.336553 4.656873 27 C 4.393902 4.490323 5.187811 11.513526 4.782458 28 C 5.474286 5.062743 6.533738 12.828747 5.625654 29 C 6.164367 5.512890 7.204709 13.912298 6.295218 30 C 5.905900 5.415579 6.681762 13.775869 6.200031 31 C 4.901788 4.864569 5.356420 12.552747 5.428492 32 H 2.098323 2.151024 6.363319 9.627826 1.081073 33 H 3.229524 2.146008 6.160068 12.258427 3.146860 34 H 3.252139 5.042282 1.918613 8.150423 4.395665 35 H 5.092261 6.131158 3.316608 10.936795 6.147738 36 H 6.945724 8.963584 3.345303 7.701513 8.242259 37 H 6.913928 9.108399 4.065496 5.629632 8.113078 38 H 8.084701 10.307668 5.830564 3.487447 9.120576 39 H 6.615082 8.680753 4.894461 3.488268 7.478991 40 H 5.133489 7.230787 2.532491 5.639868 6.228335 41 H 4.189752 4.565183 4.939098 10.715165 4.592496 42 H 7.109635 6.236673 8.277316 14.914504 7.118031 43 H 6.699419 6.080230 7.437634 14.682642 6.964948 44 H 3.266326 3.954844 4.073385 10.943953 4.121132 45 H 2.528041 4.182864 2.756400 9.188519 3.751834 46 H 5.641803 6.970863 3.005490 9.657340 6.672813 47 H 6.642233 7.926490 3.474447 10.554648 7.748801 48 H 6.090222 6.952530 4.187052 11.338856 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918801 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481667 17 C 7.239480 4.809291 4.825173 3.916770 4.664928 18 C 6.687092 4.391052 4.274783 3.672811 4.350937 19 C 10.359539 8.947367 8.921848 8.919597 9.278007 20 C 7.392652 5.362203 5.284581 4.937098 5.489390 21 C 8.369199 6.395326 6.521593 6.142876 6.775352 22 C 9.241758 7.469143 7.585669 7.340093 7.892963 23 C 9.243443 7.657804 7.619676 7.538487 7.942990 24 C 8.369161 6.821603 6.595824 6.599881 6.886301 25 C 7.401429 5.630750 5.344803 5.240321 5.575410 26 C 3.313426 2.515640 1.525462 2.537343 2.997909 27 C 3.740121 3.584094 2.536407 3.621032 3.662576 28 C 4.397388 4.719193 3.806082 4.763613 4.651696 29 C 4.696386 5.076714 4.348454 5.118537 5.091572 30 C 4.358240 4.386371 3.844265 4.417069 4.633864 31 C 3.668092 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221889 6.638352 7.639451 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404454 2.664627 1.930538 2.481075 3.076185 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162303 5.770435 5.884714 4.952553 5.661433 37 H 8.609440 6.547567 6.810301 6.305182 7.047561 38 H 10.073406 8.327023 8.544631 8.268864 8.869999 39 H 8.619434 7.278159 6.937784 7.076264 7.229400 40 H 6.861639 5.149928 4.633821 4.619383 4.804998 41 H 4.036892 3.830740 2.733548 3.865123 3.816582 42 H 5.526398 6.123677 5.431264 6.168389 6.054336 43 H 4.998189 5.062707 4.689753 5.088636 5.344592 44 H 2.719632 1.089644 2.184943 2.812688 4.224808 45 H 3.297445 1.089273 2.176718 2.737933 4.183663 46 H 6.080920 4.222874 2.784298 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933607 3.763207 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761673 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126728 8.530427 7.909934 11.864804 8.754479 29 C 6.576020 8.989375 8.553696 12.909111 9.548789 30 C 5.870221 8.219309 7.962841 12.722169 9.092856 31 C 4.531564 6.861887 6.611889 11.478687 7.764396 32 H 6.787046 7.986860 7.085081 8.883213 7.166536 33 H 5.739709 7.646859 7.230625 11.274872 8.085933 34 H 2.439526 4.188746 3.174146 7.094002 3.779776 35 H 2.120371 4.267241 4.332030 9.797811 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870659 4.631903 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919520 42 H 7.639158 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775829 8.659598 13.610897 9.864586 44 H 3.387168 5.160340 5.010088 9.858275 6.122570 45 H 2.569930 3.956504 3.547398 8.105381 4.479171 46 H 2.769310 4.791207 4.198041 8.597422 5.102109 47 H 2.685091 4.464674 4.392278 9.448363 5.588351 48 H 3.436944 5.698705 5.407164 10.257763 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031445 9.070349 9.025225 7.924646 6.718111 27 C 8.701721 9.608514 9.365060 8.151020 7.068817 28 C 10.081821 10.989901 10.723907 9.488893 8.429773 29 C 10.838664 11.845698 11.705922 10.526272 9.386618 30 C 10.316414 11.422374 11.444665 10.359959 9.132596 31 C 8.962952 10.091707 10.173518 9.140098 7.882070 32 H 7.934915 8.373558 8.096571 7.338485 6.842640 33 H 9.088292 10.046637 10.107706 9.217919 8.169332 34 H 5.104241 5.995067 5.838662 4.726270 3.538420 35 H 6.797005 8.065397 8.393762 7.543024 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055519 8.680459 7.413505 6.432204 42 H 11.915362 12.911649 12.743474 11.543387 10.425196 43 H 11.040863 12.198904 12.304748 11.266701 10.006844 44 H 7.076354 8.228539 8.539508 7.771676 6.543250 45 H 5.409794 6.502845 6.797635 6.086065 4.904899 46 H 6.455222 7.444997 7.325364 6.172388 4.940678 47 H 6.782787 7.941772 8.097624 7.136106 5.821980 48 H 7.837327 8.942441 8.944961 7.838069 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187749 7.198981 33 H 3.166881 3.691585 4.096256 4.084703 3.606290 34 H 3.200383 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308996 8.318703 9.600880 10.029839 9.215969 37 H 8.331255 9.142029 10.507920 11.150863 10.504450 38 H 10.045619 10.629545 12.012690 12.838461 12.368652 39 H 8.148545 8.190939 9.476240 10.606169 10.581252 40 H 5.904595 6.138642 7.477517 8.484029 8.322445 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319626 3.649008 4.727625 5.433282 5.217083 47 H 4.007773 4.724211 5.633690 5.956779 5.404700 48 H 2.671908 3.194783 3.927234 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434503 5.026267 4.983550 0.000000 35 H 2.828096 7.126637 4.779191 3.483165 0.000000 36 H 7.861202 8.797995 8.573838 5.229436 5.211595 37 H 9.129049 8.396014 9.261331 5.631992 6.806413 38 H 11.022546 9.126291 10.880915 7.017256 8.931432 39 H 9.437234 7.384926 9.494990 5.012488 8.081793 40 H 7.130516 6.481922 7.592217 2.756290 5.633057 41 H 3.363428 5.278304 4.255412 3.182953 4.521413 42 H 3.383810 7.965865 4.849041 6.933384 6.052602 43 H 2.132516 7.984657 4.102603 6.554029 4.562911 44 H 2.800508 5.158916 2.676937 3.644980 2.560713 45 H 4.099161 4.603028 3.783540 2.559558 3.028957 46 H 4.242055 7.415975 6.260358 2.653085 3.060131 47 H 4.428567 8.596701 6.840277 3.880973 2.513987 48 H 3.069158 7.887763 5.750827 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814550 10.098915 7.350804 5.456067 42 H 11.091101 12.233114 13.909606 11.582261 9.502342 43 H 9.723649 11.145100 13.113319 11.540809 9.239051 44 H 6.055992 7.086903 9.032291 8.286613 6.107798 45 H 4.864963 5.513093 7.318608 6.655928 4.598917 46 H 5.798735 6.885350 8.468929 6.399688 4.061966 47 H 5.351617 6.963103 8.869836 7.555821 5.164767 48 H 6.691860 8.110826 9.929628 8.105715 5.719955 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490859 6.386950 6.050410 4.763259 4.411894 47 H 4.893539 6.869833 5.982838 4.908570 4.829299 48 H 3.558072 5.131260 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453495613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000045 -0.000032 0.000031 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1110 585. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000036 0.000000756 0.000000297 2 9 0.000000386 0.000001116 0.000000685 3 9 -0.000000418 0.000000385 -0.000000091 4 8 -0.000000190 -0.000000091 -0.000000113 5 7 0.000000904 -0.000000084 0.000000302 6 7 0.000000744 -0.000000699 0.000000190 7 7 0.000000951 -0.000000514 0.000000310 8 7 -0.000000192 0.000000000 0.000000024 9 7 -0.000000530 -0.000002126 -0.000001218 10 6 0.000000904 -0.000000873 0.000000392 11 6 0.000000939 -0.000000032 0.000000534 12 6 0.000000437 0.000000161 0.000000441 13 6 0.000000174 0.000000323 0.000000228 14 6 -0.000000219 0.000000542 0.000000168 15 6 -0.000000632 0.000000940 -0.000000047 16 6 -0.000000256 0.000000564 0.000000048 17 6 -0.000000129 0.000000340 0.000000113 18 6 -0.000000116 -0.000000076 -0.000000261 19 6 -0.000000232 -0.000001899 -0.000000817 20 6 -0.000000226 -0.000000506 -0.000000268 21 6 -0.000000122 -0.000000678 -0.000000366 22 6 -0.000000253 -0.000001047 -0.000000488 23 6 -0.000000394 -0.000001345 -0.000000794 24 6 -0.000000476 -0.000001181 -0.000000933 25 6 -0.000000391 -0.000000758 -0.000000608 26 6 -0.000000075 0.000000567 0.000000230 27 6 -0.000000150 0.000000371 -0.000000004 28 6 -0.000000170 0.000000564 0.000000100 29 6 -0.000000110 0.000000974 0.000000350 30 6 0.000000167 0.000001150 0.000000559 31 6 0.000000142 0.000000955 0.000000481 32 1 0.000001068 -0.000001167 0.000000159 33 1 0.000001008 0.000000164 0.000000704 34 1 -0.000000217 -0.000000099 -0.000000198 35 1 -0.000000019 0.000001012 0.000000366 36 1 -0.000000021 0.000000287 0.000000075 37 1 0.000000128 -0.000000510 -0.000000142 38 1 -0.000000016 -0.000001235 -0.000000495 39 1 -0.000000643 -0.000001420 -0.000000966 40 1 -0.000000559 -0.000000660 -0.000000558 41 1 -0.000000323 0.000000079 -0.000000165 42 1 -0.000000088 0.000001104 0.000000401 43 1 0.000000266 0.000001443 0.000000756 44 1 0.000000670 0.000000466 0.000000592 45 1 0.000000525 0.000000071 0.000000344 46 1 -0.000000798 0.000000551 -0.000000263 47 1 -0.000000799 0.000001074 -0.000000051 48 1 -0.000000684 0.000001039 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 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 0.000000181 RMS 0.000000039 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -6.23D-11 DEPred=-8.31D-11 R= 7.50D-01 Trust test= 7.50D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.72537585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Quartic linear search produced a step of -0.17497. 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 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.225777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926460 6.673989 2 9 0 -1.988323 10.819613 2.821630 3 9 0 2.368695 9.374724 -0.053922 4 8 0 1.084360 8.418116 4.470997 5 7 0 1.125693 11.198090 5.088916 6 7 0 2.144349 10.918950 5.933735 7 7 0 2.700491 12.625127 4.565933 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769641 4.254579 11.989587 10 6 0 3.060431 11.797962 5.581526 11 6 0 1.478403 12.214610 4.284376 12 6 0 -0.101724 10.427984 5.116296 13 6 0 -0.055006 9.191335 4.180186 14 6 0 -1.351358 8.339595 4.374187 15 6 0 -1.369561 7.118391 3.444119 16 6 0 -1.478635 7.879729 5.803598 17 6 0 -2.193956 7.228460 8.034310 18 6 0 -0.874665 7.012504 7.765519 19 6 0 2.985513 4.722272 11.278224 20 6 0 0.120905 6.429460 8.682175 21 6 0 -0.114468 6.371080 10.060132 22 6 0 0.818278 5.809769 10.914036 23 6 0 2.013885 5.301515 10.396976 24 6 0 2.264303 5.361375 9.023448 25 6 0 1.322286 5.921864 8.177760 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179539 9.294250 1.966892 28 6 0 1.284298 9.733448 0.659016 29 6 0 0.321849 10.524089 0.058196 30 6 0 -0.789950 10.885365 0.808466 31 6 0 -0.892051 10.445696 2.114860 32 1 0 4.019547 11.849472 6.077672 33 1 0 0.822114 12.620305 3.528135 34 1 0 0.911357 7.972163 5.323312 35 1 0 -2.207659 8.975382 4.141057 36 1 0 -2.744231 7.002617 8.934908 37 1 0 -1.027507 6.781860 10.475326 38 1 0 0.628976 5.770636 11.980291 39 1 0 3.191468 4.967064 8.624160 40 1 0 1.510923 5.962857 7.112283 41 1 0 1.954260 8.676509 2.399711 42 1 0 0.442375 10.846407 -0.968793 43 1 0 -1.578162 11.502473 0.394367 44 1 0 -0.929906 11.080876 4.842121 45 1 0 -0.239442 10.104760 6.147351 46 1 0 -0.487761 6.499153 3.616989 47 1 0 -2.260835 6.514981 3.627513 48 1 0 -1.377742 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918419 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482510 3.870520 5.596294 2.848120 0.000000 6 N 5.978581 5.174364 6.187649 3.085020 1.352515 7 N 7.666084 5.318595 5.658469 4.507753 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375883 9 N 9.341927 12.661171 13.161483 9.004163 10.140121 10 C 7.255826 5.836447 6.173237 4.069581 2.084640 11 C 6.630214 4.012958 5.261026 3.821447 1.343503 12 C 4.118023 2.996351 5.826103 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438906 3.849366 15 C 3.697667 3.803867 5.594809 2.960658 5.057232 16 C 1.734487 4.218392 7.165717 2.938475 4.278413 17 C 1.718345 6.333300 9.531197 4.985964 5.954273 18 C 2.539999 6.338482 8.788807 4.082573 5.355816 19 C 8.187284 11.551216 12.265533 7.975712 9.148917 20 C 3.984752 7.620254 9.489285 4.755735 6.054828 21 C 4.699586 8.700384 10.838914 6.071735 7.039248 22 C 6.072198 9.922831 11.636528 6.956078 7.941065 23 C 6.758094 10.190826 11.222219 6.759766 7.983356 24 C 6.291535 9.291918 9.925549 5.608987 7.130513 25 C 4.977336 7.977231 8.987648 4.475263 6.117039 26 C 5.273792 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948673 5.138929 30 C 6.924441 2.343768 3.605938 4.797342 4.699972 31 C 5.611079 1.356890 4.059933 3.683567 3.671839 32 H 8.044502 6.910639 6.815140 4.792800 3.126712 33 H 6.809620 3.411773 5.075120 4.314644 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241525 35 H 2.847755 2.278197 6.220959 3.355115 4.117050 36 H 2.453566 7.246587 10.609805 6.048822 6.882584 37 H 4.423286 8.706646 11.363195 6.571855 7.290594 38 H 6.768760 10.780701 12.682206 7.975338 8.786071 39 H 7.115191 9.734060 9.767985 5.796415 7.455942 40 H 4.919352 7.364951 7.983176 3.631342 5.625840 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867835 4.502923 2.591051 5.991666 6.106263 43 H 7.360816 2.554630 4.506214 5.763784 5.426074 44 H 4.183487 2.295842 6.145158 3.359359 2.073677 45 H 3.538800 3.824921 6.766913 2.721651 2.044321 46 H 4.193413 4.642268 5.468440 2.623607 5.181681 47 H 3.433350 4.387888 6.569904 3.940016 5.961190 48 H 4.592860 3.471641 4.882129 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433777 0.000000 9 N 9.150342 11.239208 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923147 0.000000 11 C 2.200591 1.319582 5.666457 11.312918 2.087823 12 C 2.440103 3.603158 3.364687 10.017012 3.477428 13 C 3.301022 4.419558 2.966892 9.999312 4.297000 14 C 4.615759 5.900851 2.476367 10.045213 5.734271 15 C 5.743693 6.938872 3.180568 10.374866 6.789089 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070668 8.069031 2.302828 7.749366 7.382755 18 C 5.265947 7.383809 1.381671 6.857002 6.569278 19 C 8.226174 10.372618 6.488059 1.157424 9.084237 20 C 5.639483 7.872992 2.467409 5.383526 6.861170 21 C 6.543128 8.787680 3.729531 4.825835 7.719388 22 C 7.257106 9.502117 4.874449 3.505135 8.325945 23 C 7.175870 9.386575 5.086506 2.591364 8.153996 24 C 6.359823 8.533569 4.254308 3.505570 7.342364 25 C 5.539161 7.738119 2.876187 4.826946 6.655082 26 C 4.021789 4.375266 4.426475 11.336556 4.656873 27 C 4.393899 4.490328 5.187812 11.513527 4.782458 28 C 5.474283 5.062748 6.533739 12.828748 5.625654 29 C 6.164364 5.512894 7.204709 13.912301 6.295217 30 C 5.905897 5.415581 6.681763 13.775872 6.200030 31 C 4.901786 4.864570 5.356421 12.552750 5.428491 32 H 2.098323 2.151024 6.363328 9.627855 1.081073 33 H 3.229524 2.146008 6.160074 12.258444 3.146860 34 H 3.252144 5.042291 1.918613 8.150426 4.395672 35 H 5.092261 6.131158 3.316609 10.936797 6.147738 36 H 6.945712 8.963569 3.345303 7.701513 8.242246 37 H 6.913916 9.108384 4.065495 5.629633 8.113063 38 H 8.084698 10.307664 5.830564 3.487448 9.120572 39 H 6.615119 8.680795 4.894461 3.488268 7.479035 40 H 5.133523 7.230824 2.532492 5.639868 6.228374 41 H 4.189749 4.565190 4.939099 10.715166 4.592497 42 H 7.109632 6.236676 8.277316 14.914506 7.118031 43 H 6.699417 6.080230 7.437635 14.682646 6.964947 44 H 3.266326 3.954842 4.073388 10.943964 4.121131 45 H 2.528042 4.182863 2.756405 9.188530 3.751834 46 H 5.641801 6.970868 3.005483 9.657328 6.672815 47 H 6.642233 7.926492 3.474442 10.554637 7.748802 48 H 6.090219 6.952533 4.187047 11.338847 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239469 4.809282 4.825169 3.916770 4.664932 18 C 6.687091 4.391051 4.274783 3.672811 4.350935 19 C 10.359556 8.947377 8.921851 8.919596 9.277999 20 C 7.392658 5.362206 5.284582 4.937098 5.489386 21 C 8.369195 6.395323 6.521591 6.142875 6.775349 22 C 9.241760 7.469143 7.585668 7.340092 7.892959 23 C 9.243457 7.657811 7.619678 7.538486 7.942983 24 C 8.369185 6.821617 6.595831 6.599880 6.886290 25 C 7.401450 5.630763 5.344809 5.240321 5.575400 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740127 3.584094 2.536407 3.621033 3.662578 28 C 4.397394 4.719193 3.806082 4.763613 4.651698 29 C 4.696390 5.076714 4.348454 5.118537 5.091573 30 C 4.358242 4.386371 3.844265 4.417068 4.633865 31 C 3.668094 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221889 6.638353 7.639452 33 H 1.080373 2.860420 3.598936 4.874861 5.922969 34 H 4.404461 2.664629 1.930538 2.481073 3.076180 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770423 5.884710 4.952553 5.661439 37 H 8.609426 6.547557 6.810295 6.305181 7.047562 38 H 10.073402 8.327020 8.544628 8.268863 8.869997 39 H 8.619468 7.278179 6.937793 7.076264 7.229387 40 H 6.861670 5.149947 4.633832 4.619383 4.804985 41 H 4.036899 3.830740 2.733548 3.865124 3.816584 42 H 5.526402 6.123677 5.431264 6.168389 6.054337 43 H 4.998190 5.062707 4.689753 5.088635 5.344593 44 H 2.719630 1.089644 2.184942 2.812687 4.224807 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222873 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761673 10.287688 6.766973 27 C 4.877199 7.243032 6.561265 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864805 8.754480 29 C 6.576019 8.989373 8.553696 12.909113 9.548789 30 C 5.870220 8.219306 7.962840 12.722172 9.092857 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787046 7.986852 7.085083 8.883239 7.166545 33 H 5.739707 7.646847 7.230624 11.274888 8.085937 34 H 2.439525 4.188743 3.174145 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511065 8.775825 8.659597 13.610900 9.864586 44 H 3.387164 5.160329 5.010086 9.858284 6.122572 45 H 2.569928 3.956493 3.547397 8.105391 4.479175 46 H 2.769311 4.791212 4.198039 8.597410 5.102102 47 H 2.685093 4.464682 4.392277 9.448352 5.588347 48 H 3.436944 5.698709 5.407163 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070347 9.025227 7.924652 6.718116 27 C 8.701718 9.608511 9.365061 8.151024 7.068822 28 C 10.081818 10.989899 10.723908 9.488897 8.429777 29 C 10.838661 11.845696 11.705923 10.526276 9.386622 30 C 10.316412 11.422373 11.444667 10.359964 9.132600 31 C 8.962950 10.091706 10.173520 9.140103 7.882075 32 H 7.934913 8.373562 8.096593 7.338520 6.842670 33 H 9.088288 10.046638 10.107719 9.217941 8.169351 34 H 5.104238 5.995065 5.838664 4.726276 3.538427 35 H 6.797006 8.065398 8.393763 7.543025 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055516 8.680460 7.413510 6.432209 42 H 11.915360 12.911647 12.743476 11.543391 10.425200 43 H 11.040861 12.198903 12.304750 11.266706 10.006848 44 H 7.076351 8.228539 8.539516 7.771689 6.543261 45 H 5.409791 6.502845 6.797643 6.086080 4.904914 46 H 6.455218 7.444990 7.325353 6.172374 4.940665 47 H 6.782786 7.941768 8.097615 7.136092 5.821967 48 H 7.837324 8.942436 8.944953 7.838059 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428140 7.187747 7.198979 33 H 3.166888 3.691595 4.096267 4.084711 3.606296 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308993 8.318702 9.600879 10.029837 9.215965 37 H 8.331250 9.142024 10.507914 11.150858 10.504445 38 H 10.045615 10.629541 12.012686 12.838458 12.368649 39 H 8.148554 8.190947 9.476247 10.606177 10.581260 40 H 5.904604 6.138651 7.477525 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319628 3.649011 4.727628 5.433285 5.217085 47 H 4.007774 4.724212 5.633691 5.956780 5.404700 48 H 2.671909 3.194783 3.927234 4.236245 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026274 4.983558 0.000000 35 H 2.828095 7.126638 4.779190 3.483164 0.000000 36 H 7.861198 8.797983 8.573823 5.229433 5.211595 37 H 9.129044 8.396000 9.261317 5.631985 6.806414 38 H 11.022543 9.126288 10.880911 7.017252 8.931433 39 H 9.437242 7.384975 9.495020 5.012497 8.081795 40 H 7.130523 6.481963 7.592245 2.756303 5.633058 41 H 3.363428 5.278305 4.255423 3.182953 4.521413 42 H 3.383810 7.965863 4.849049 6.933383 6.052600 43 H 2.132516 7.984655 4.102606 6.554029 4.562909 44 H 2.800508 5.158916 2.676934 3.644981 2.560712 45 H 4.099161 4.603028 3.783538 2.559560 3.028958 46 H 4.242056 7.415976 6.260365 2.653079 3.060131 47 H 4.428567 8.596702 6.840280 3.880969 2.513987 48 H 3.069159 7.887763 5.750833 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814544 10.098910 7.350812 5.456078 42 H 11.091099 12.233109 13.909603 11.582268 9.502349 43 H 9.723645 11.145095 13.113316 11.540817 9.239058 44 H 6.055979 7.086894 9.032289 8.286631 6.107815 45 H 4.864950 5.513082 7.318605 6.655949 4.598938 46 H 5.798741 6.885349 8.468924 6.399671 4.061949 47 H 5.351627 6.963108 8.869835 7.555803 5.164749 48 H 6.691866 8.110827 9.929625 8.105703 5.719943 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490862 6.386952 6.050411 4.763258 4.411892 47 H 4.893540 6.869834 5.982838 4.908568 4.829299 48 H 3.558072 5.131262 4.544440 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451653907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 -0.000000035 0.000000697 0.000000266 2 9 0.000000355 0.000001149 0.000000684 3 9 -0.000000405 0.000000378 -0.000000096 4 8 -0.000000155 -0.000000038 -0.000000127 5 7 0.000000759 -0.000000128 0.000000328 6 7 0.000000727 -0.000000583 0.000000229 7 7 0.000001075 -0.000000533 0.000000355 8 7 -0.000000183 0.000000109 -0.000000028 9 7 -0.000000405 -0.000002177 -0.000001105 10 6 0.000001001 -0.000000850 0.000000311 11 6 0.000000902 -0.000000134 0.000000560 12 6 0.000000486 0.000000190 0.000000407 13 6 0.000000072 0.000000338 0.000000163 14 6 -0.000000180 0.000000681 0.000000156 15 6 -0.000000675 0.000000875 -0.000000022 16 6 -0.000000207 0.000000464 0.000000074 17 6 -0.000000090 0.000000273 0.000000055 18 6 -0.000000140 -0.000000067 -0.000000159 19 6 -0.000000608 -0.000001693 -0.000001158 20 6 -0.000000233 -0.000000496 -0.000000352 21 6 -0.000000083 -0.000000716 -0.000000309 22 6 -0.000000045 -0.000001170 -0.000000568 23 6 -0.000000300 -0.000001390 -0.000000727 24 6 -0.000000501 -0.000001175 -0.000000666 25 6 -0.000000398 -0.000000758 -0.000000572 26 6 -0.000000006 0.000000566 0.000000228 27 6 -0.000000198 0.000000367 0.000000034 28 6 -0.000000220 0.000000568 0.000000109 29 6 -0.000000060 0.000000959 0.000000349 30 6 0.000000141 0.000001155 0.000000567 31 6 0.000000174 0.000000939 0.000000474 32 1 0.000001053 -0.000001177 0.000000142 33 1 0.000000989 0.000000182 0.000000678 34 1 -0.000000166 -0.000000144 -0.000000155 35 1 -0.000000025 0.000000991 0.000000383 36 1 -0.000000036 0.000000270 0.000000089 37 1 0.000000068 -0.000000521 -0.000000146 38 1 -0.000000044 -0.000001259 -0.000000539 39 1 -0.000000658 -0.000001351 -0.000000966 40 1 -0.000000541 -0.000000615 -0.000000593 41 1 -0.000000324 0.000000064 -0.000000167 42 1 -0.000000085 0.000001107 0.000000400 43 1 0.000000270 0.000001461 0.000000758 44 1 0.000000672 0.000000472 0.000000604 45 1 0.000000538 0.000000048 0.000000347 46 1 -0.000000798 0.000000558 -0.000000261 47 1 -0.000000797 0.000001072 -0.000000050 48 1 -0.000000683 0.000001042 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 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 0.000000301 RMS 0.000000059 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= -1.18D-11 DEPred=-3.23D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.14118083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 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0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 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0.00000 0.00000 0.00000 0.01501 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000230 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.697563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926411 6.673972 2 9 0 -1.988317 10.819634 2.821643 3 9 0 2.368673 9.374712 -0.053933 4 8 0 1.084352 8.418103 4.470988 5 7 0 1.125714 11.198070 5.088920 6 7 0 2.144365 10.918919 5.933740 7 7 0 2.700534 12.625080 4.565929 8 7 0 -0.492540 7.381486 6.490041 9 7 0 3.769659 4.254645 11.989606 10 6 0 3.060461 11.797916 5.581526 11 6 0 1.478440 12.214580 4.284374 12 6 0 -0.101713 10.427979 5.116299 13 6 0 -0.055010 9.191333 4.180185 14 6 0 -1.351368 8.339602 4.374189 15 6 0 -1.369589 7.118406 3.444111 16 6 0 -1.478643 7.879725 5.803596 17 6 0 -2.193971 7.228413 8.034293 18 6 0 -0.874672 7.012491 7.765514 19 6 0 2.985527 4.722324 11.278238 20 6 0 0.120903 6.429463 8.682174 21 6 0 -0.114495 6.371041 10.060125 22 6 0 0.818256 5.809746 10.914034 23 6 0 2.013893 5.301550 10.396985 24 6 0 2.264334 5.361451 9.023464 25 6 0 1.322312 5.921923 8.177771 26 6 0 0.070367 9.649150 2.730454 27 6 0 1.179526 9.294243 1.966886 28 6 0 1.284283 9.733445 0.659010 29 6 0 0.321840 10.524098 0.058198 30 6 0 -0.789952 10.885383 0.808475 31 6 0 -0.892051 10.445709 2.114867 32 1 0 4.019578 11.849414 6.077672 33 1 0 0.822157 12.620281 3.528131 34 1 0 0.911352 7.972158 5.323308 35 1 0 -2.207664 8.975399 4.141068 36 1 0 -2.744251 7.002548 8.934883 37 1 0 -1.027557 6.781775 10.475312 38 1 0 0.628936 5.770579 11.980285 39 1 0 3.191523 4.967185 8.624184 40 1 0 1.510969 5.962948 7.112298 41 1 0 1.954243 8.676492 2.399699 42 1 0 0.442364 10.846419 -0.968790 43 1 0 -1.578160 11.502501 0.394382 44 1 0 -0.929888 11.080881 4.842129 45 1 0 -0.239432 10.104753 6.147354 46 1 0 -0.487792 6.499160 3.616970 47 1 0 -2.260866 6.515002 3.627507 48 1 0 -1.377775 7.428479 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918442 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647508 4.234263 4.799948 0.000000 5 N 5.482550 3.870522 5.596295 2.848117 0.000000 6 N 5.978617 5.174366 6.187659 3.085021 1.352515 7 N 7.666127 5.318599 5.658458 4.507740 2.188592 8 N 2.551342 5.245508 7.415058 2.763645 4.375865 9 N 9.341927 12.661157 13.161484 9.004158 10.140072 10 C 7.255865 5.836450 6.173240 4.069575 2.084640 11 C 6.630258 4.012961 5.261015 3.821435 1.343503 12 C 4.118063 2.996350 5.826104 2.421318 1.449264 13 C 4.045259 2.869613 4.882174 1.407336 2.499380 14 C 2.847166 2.994438 5.875238 2.438906 3.849365 15 C 3.697641 3.803864 5.594804 2.960661 5.057232 16 C 1.734487 4.218397 7.165715 2.938475 4.278417 17 C 1.718345 6.333315 9.531197 4.985970 5.954301 18 C 2.539999 6.338486 8.788807 4.082575 5.355817 19 C 8.187285 11.551204 12.265534 7.975707 9.148872 20 C 3.984752 7.620252 9.489286 4.755735 6.054812 21 C 4.699584 8.700391 10.838927 6.071750 7.039262 22 C 6.072197 9.922833 11.636541 6.956089 7.941066 23 C 6.758095 10.190817 11.222220 6.759763 7.983319 24 C 6.291537 9.291899 9.925537 5.608967 7.130443 25 C 4.977339 7.977214 8.987635 4.475240 6.116975 26 C 5.273803 2.369921 3.620821 2.360742 3.012519 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590389 4.070221 1.346432 4.037483 4.668444 29 C 7.836248 3.613972 2.350146 4.948672 5.138931 30 C 6.924453 2.343768 3.605938 4.797342 4.699974 31 C 5.611094 1.356890 4.059933 3.683567 3.671840 32 H 8.044539 6.910642 6.815146 4.792795 3.126712 33 H 6.809666 3.411776 5.075097 4.314630 2.133282 34 H 4.117657 4.772266 5.745056 0.977366 3.241512 35 H 2.847758 2.278200 6.220960 3.355115 4.117049 36 H 2.453565 7.246605 10.609805 6.048830 6.882620 37 H 4.423283 8.706665 11.363217 6.571882 7.290642 38 H 6.768758 10.780708 12.682226 7.975357 8.786089 39 H 7.115194 9.734032 9.767963 5.796382 7.455843 40 H 4.919357 7.364925 7.983149 3.631295 5.625743 41 H 6.569714 4.507202 2.584488 2.261352 3.778455 42 H 8.867841 4.502923 2.591051 5.991665 6.106265 43 H 7.360830 2.554630 4.506214 5.763783 5.426075 44 H 4.183535 2.295841 6.145156 3.359359 2.073677 45 H 3.538845 3.824919 6.766914 2.721653 2.044321 46 H 4.193388 4.642265 5.468430 2.623609 5.181679 47 H 3.433309 4.387888 6.569899 3.940017 5.961189 48 H 4.592837 3.471636 4.882127 3.367362 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447041 6.433755 0.000000 9 N 9.150281 11.239136 7.628151 0.000000 10 C 1.317543 1.358377 5.740563 9.923073 0.000000 11 C 2.200591 1.319583 5.666438 11.312862 2.087823 12 C 2.440102 3.603158 3.364674 10.016981 3.477428 13 C 3.301024 4.419552 2.966886 9.999301 4.296998 14 C 4.615759 5.900847 2.476369 10.045216 5.734268 15 C 5.743695 6.938864 3.180584 10.374896 6.789087 16 C 4.730732 6.443271 1.300710 8.885527 6.000416 17 C 6.070694 8.069061 2.302828 7.749366 7.382782 18 C 5.265944 7.383807 1.381671 6.857002 6.569274 19 C 8.226117 10.372554 6.488060 1.157424 9.084170 20 C 5.639461 7.872970 2.467410 5.383526 6.861145 21 C 6.543142 8.787696 3.729534 4.825834 7.719402 22 C 7.257103 9.502115 4.874451 3.505135 8.325941 23 C 7.175822 9.386522 5.086507 2.591363 8.153939 24 C 6.359735 8.533475 4.254307 3.505570 7.342263 25 C 5.539081 7.738037 2.876186 4.826946 6.654993 26 C 4.021794 4.375261 4.426472 11.336548 4.656874 27 C 4.393907 4.490319 5.187809 11.513524 4.782459 28 C 5.474291 5.062740 6.533737 12.828746 5.625656 29 C 6.164371 5.512889 7.204708 13.912295 6.295221 30 C 5.905903 5.415579 6.681761 13.775863 6.200034 31 C 4.901790 4.864569 5.356418 12.552740 5.428494 32 H 2.098323 2.151024 6.363303 9.627768 1.081073 33 H 3.229524 2.146008 6.160058 12.258393 3.146860 34 H 3.252131 5.042270 1.918611 8.150420 4.395654 35 H 5.092259 6.131157 3.316607 10.936793 6.147736 36 H 6.945746 8.963610 3.345303 7.701514 8.242283 37 H 6.913966 9.108441 4.065499 5.629632 8.113119 38 H 8.084716 10.307685 5.830567 3.487447 9.120593 39 H 6.614996 8.680660 4.894459 3.488268 7.478892 40 H 5.133405 7.230704 2.532489 5.639868 6.228246 41 H 4.189758 4.565178 4.939097 10.715165 4.592497 42 H 7.109640 6.236672 8.277315 14.914502 7.118034 43 H 6.699421 6.080231 7.437633 14.682636 6.964951 44 H 3.266325 3.954845 4.073378 10.943932 4.121132 45 H 2.528040 4.182864 2.756389 9.188497 3.751834 46 H 5.641804 6.970857 3.005505 9.657368 6.672810 47 H 6.642233 7.926486 3.474460 10.554673 7.748799 48 H 6.090224 6.952526 4.187061 11.338878 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898161 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976897 2.526363 1.506948 2.481667 17 C 7.239499 4.809309 4.825180 3.916769 4.664920 18 C 6.687092 4.391055 4.274785 3.672812 4.350941 19 C 10.359505 8.947348 8.921842 8.919599 9.278027 20 C 7.392641 5.362197 5.284580 4.937100 5.489400 21 C 8.369211 6.395336 6.521601 6.142879 6.775357 22 C 9.241760 7.469146 7.585674 7.340097 7.892972 23 C 9.243415 7.657788 7.619670 7.538489 7.943008 24 C 8.369108 6.821570 6.595809 6.599882 6.886324 25 C 7.401381 5.630719 5.344787 5.240322 5.575432 26 C 3.313422 2.515640 1.525462 2.537342 2.997906 27 C 3.740116 3.584095 2.536407 3.621031 3.662573 28 C 4.397384 4.719193 3.806082 4.763612 4.651693 29 C 4.696383 5.076714 4.348454 5.118537 5.091569 30 C 4.358238 4.386370 3.844265 4.417069 4.633861 31 C 3.668091 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221888 6.638350 7.639450 33 H 1.080373 2.860420 3.598928 4.874857 5.922959 34 H 4.404443 2.664622 1.930537 2.481077 3.076193 35 H 4.909194 2.737900 2.163811 1.091708 2.153264 36 H 8.162330 5.770456 5.884722 4.952552 5.661422 37 H 8.609477 6.547596 6.810319 6.305187 7.047559 38 H 10.073422 8.327035 8.544641 8.268868 8.870006 39 H 8.619358 7.278113 6.937761 7.076264 7.229429 40 H 6.861568 5.149880 4.633794 4.619383 4.805028 41 H 4.036886 3.830741 2.733548 3.865121 3.816580 42 H 5.526395 6.123677 5.431264 6.168389 6.054333 43 H 4.998189 5.062706 4.689753 5.088637 5.344590 44 H 2.719633 1.089644 2.184943 2.812690 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183664 46 H 6.080915 4.222875 2.784297 2.169418 1.091289 47 H 6.848290 4.710609 3.511980 2.171149 1.091836 48 H 5.884175 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753898 2.487174 3.717286 1.398358 26 C 3.869689 6.254430 5.761674 10.287681 6.766972 27 C 4.877199 7.243035 6.561266 10.529262 7.377177 28 C 6.126728 8.530429 7.909935 11.864803 8.754480 29 C 6.576020 8.989378 8.553697 12.909109 9.548789 30 C 5.870222 8.219315 7.962842 12.722164 9.092856 31 C 4.531566 6.861894 6.611891 11.478681 7.764396 32 H 6.787045 7.986877 7.085077 8.883161 7.166517 33 H 5.739712 7.646879 7.230626 11.274842 8.085924 34 H 2.439527 4.188749 3.174147 7.093998 3.779775 35 H 2.120371 4.267241 4.332030 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581579 2.158339 38 H 6.858707 5.066057 4.644079 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784774 4.022195 2.686916 4.590046 2.148123 41 H 4.899597 7.145156 6.289962 9.773814 6.919521 42 H 7.639159 10.054637 9.629208 13.927020 10.618566 43 H 6.511068 8.775835 8.659600 13.610891 9.864585 44 H 3.387175 5.160361 5.010092 9.858256 6.122565 45 H 2.569934 3.956525 3.547401 8.105361 4.479165 46 H 2.769310 4.791200 4.198048 8.597448 5.102123 47 H 2.685089 4.464660 4.392280 9.448387 5.588363 48 H 3.436943 5.698697 5.407168 10.257783 6.537293 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031454 9.070355 9.025221 7.924634 6.718098 27 C 8.701731 9.608522 9.365059 8.151009 7.068806 28 C 10.081830 10.989909 10.723907 9.488883 8.429763 29 C 10.838672 11.845704 11.705920 10.526262 9.386608 30 C 10.316422 11.422379 11.444661 10.359948 9.132585 31 C 8.962959 10.091712 10.173513 9.140085 7.882059 32 H 7.934927 8.373556 8.096528 7.338407 6.842573 33 H 9.088304 10.046640 10.107682 9.217872 8.169291 34 H 5.104250 5.995074 5.838660 4.726257 3.538405 35 H 6.797005 8.065397 8.393760 7.543022 6.170852 36 H 2.929264 4.246324 5.260329 5.271335 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388148 2.140540 1.082824 41 H 8.262984 9.055528 8.680459 7.413495 6.432192 42 H 11.915371 12.911656 12.743473 11.543378 10.425187 43 H 11.040869 12.198908 12.304743 11.266690 10.006834 44 H 7.076365 8.228542 8.539493 7.771647 6.543222 45 H 5.409806 6.502848 6.797617 6.086030 4.904865 46 H 6.455231 7.445012 7.325388 6.172419 4.940707 47 H 6.782787 7.941779 8.097645 7.136138 5.822011 48 H 7.837332 8.942451 8.944978 7.838092 6.554931 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611894 6.428146 7.187753 7.198984 33 H 3.166875 3.691575 4.096246 4.084695 3.606285 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094401 36 H 7.309002 8.318706 9.600883 10.029843 9.215975 37 H 8.331272 9.142047 10.507937 11.150879 10.504465 38 H 10.045629 10.629558 12.012703 12.838473 12.368661 39 H 8.148525 8.190920 9.476222 10.606152 10.581234 40 H 5.904572 6.138619 7.477497 8.484011 8.322427 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040812 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319622 3.649002 4.727618 5.433276 5.217077 47 H 4.007772 4.724208 5.633687 5.956777 5.404698 48 H 2.671907 3.194782 3.927231 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434502 5.026256 4.983540 0.000000 35 H 2.828098 7.126636 4.779191 3.483166 0.000000 36 H 7.861210 8.798019 8.573865 5.229440 5.211596 37 H 9.129064 8.396057 9.261367 5.632009 6.806415 38 H 11.022554 9.126309 10.880931 7.017268 8.931432 39 H 9.437214 7.384813 9.494921 5.012467 8.081790 40 H 7.130496 6.481825 7.592154 2.756257 5.633054 41 H 3.363428 5.278307 4.255402 3.182954 4.521413 42 H 3.383810 7.965869 4.849033 6.933384 6.052604 43 H 2.132516 7.984660 4.102600 6.554029 4.562913 44 H 2.800506 5.158917 2.676939 3.644977 2.560713 45 H 4.099160 4.603028 3.783541 2.559554 3.028954 46 H 4.242050 7.415973 6.260350 2.653096 3.060131 47 H 4.428566 8.596699 6.840273 3.880980 2.513987 48 H 3.069154 7.887764 5.750820 3.754159 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317045 0.000000 38 H 4.708567 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814568 10.098930 7.350784 5.456043 42 H 11.091104 12.233129 13.909618 11.582245 9.502325 43 H 9.723657 11.145114 13.113327 11.540792 9.239035 44 H 6.056018 7.086932 9.032303 8.286570 6.107757 45 H 4.864988 5.513125 7.318620 6.655880 4.598866 46 H 5.798725 6.885352 8.468940 6.399727 4.062005 47 H 5.351598 6.963092 8.869837 7.555863 5.164810 48 H 6.691850 8.110826 9.929635 8.105744 5.719982 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975351 4.514474 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490853 6.386943 6.050405 4.763259 4.411896 47 H 4.893536 6.869831 5.982837 4.908570 4.829300 48 H 3.558072 5.131257 4.544434 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456135839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000012 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2393 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2958 2782. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000083 0.000000769 0.000000290 2 9 0.000000367 0.000001107 0.000000704 3 9 -0.000000429 0.000000395 -0.000000073 4 8 -0.000000182 -0.000000063 -0.000000058 5 7 0.000000745 -0.000000078 0.000000263 6 7 0.000000873 -0.000000720 0.000000227 7 7 0.000000882 -0.000000537 0.000000389 8 7 -0.000000181 -0.000000052 -0.000000053 9 7 -0.000000506 -0.000002150 -0.000001201 10 6 0.000000952 -0.000000817 0.000000372 11 6 0.000001076 0.000000002 0.000000494 12 6 0.000000375 0.000000080 0.000000405 13 6 0.000000179 0.000000351 0.000000215 14 6 -0.000000208 0.000000613 0.000000214 15 6 -0.000000624 0.000000877 -0.000000058 16 6 -0.000000338 0.000000563 0.000000019 17 6 -0.000000097 0.000000331 0.000000088 18 6 -0.000000159 -0.000000068 -0.000000150 19 6 -0.000000275 -0.000001866 -0.000000850 20 6 -0.000000214 -0.000000502 -0.000000307 21 6 -0.000000095 -0.000000667 -0.000000358 22 6 -0.000000218 -0.000001050 -0.000000499 23 6 -0.000000387 -0.000001355 -0.000000774 24 6 -0.000000498 -0.000001205 -0.000000913 25 6 -0.000000416 -0.000000770 -0.000000598 26 6 -0.000000093 0.000000569 0.000000242 27 6 -0.000000139 0.000000377 -0.000000014 28 6 -0.000000157 0.000000571 0.000000084 29 6 -0.000000102 0.000000962 0.000000351 30 6 0.000000165 0.000001143 0.000000534 31 6 0.000000145 0.000000974 0.000000494 32 1 0.000001046 -0.000001167 0.000000158 33 1 0.000000977 0.000000163 0.000000692 34 1 -0.000000176 -0.000000108 -0.000000212 35 1 -0.000000025 0.000000989 0.000000368 36 1 -0.000000017 0.000000299 0.000000087 37 1 0.000000121 -0.000000480 -0.000000148 38 1 -0.000000008 -0.000001221 -0.000000509 39 1 -0.000000659 -0.000001428 -0.000000966 40 1 -0.000000567 -0.000000662 -0.000000572 41 1 -0.000000316 0.000000082 -0.000000160 42 1 -0.000000087 0.000001104 0.000000404 43 1 0.000000263 0.000001439 0.000000759 44 1 0.000000674 0.000000483 0.000000585 45 1 0.000000540 0.000000058 0.000000355 46 1 -0.000000811 0.000000559 -0.000000268 47 1 -0.000000798 0.000001075 -0.000000056 48 1 -0.000000681 0.000001035 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 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 0.000000296 RMS 0.000000061 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= 2.05D-11 DEPred=-2.70D-11 R=-7.59D-01 Trust test=-7.59D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.11179370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362058D-03 Quartic linear search produced a step of -0.72945. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09071 0.00000 -0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 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-3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.233240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978198 7.926456 6.673988 2 9 0 -1.988321 10.819619 2.821634 3 9 0 2.368688 9.374718 -0.053925 4 8 0 1.084360 8.418116 4.470997 5 7 0 1.125698 11.198090 5.088914 6 7 0 2.144356 10.918948 5.933730 7 7 0 2.700498 12.625122 4.565924 8 7 0 -0.492537 7.381478 6.490040 9 7 0 3.769642 4.254586 11.989590 10 6 0 3.060439 11.797958 5.581517 11 6 0 1.478408 12.214607 4.284372 12 6 0 -0.101721 10.427986 5.116297 13 6 0 -0.055006 9.191337 4.180187 14 6 0 -1.351359 8.339597 4.374189 15 6 0 -1.369563 7.118393 3.444121 16 6 0 -1.478636 7.879731 5.803600 17 6 0 -2.193959 7.228453 8.034308 18 6 0 -0.874667 7.012502 7.765520 19 6 0 2.985513 4.722277 11.278227 20 6 0 0.120904 6.429459 8.682176 21 6 0 -0.114478 6.371063 10.060131 22 6 0 0.818269 5.809755 10.914035 23 6 0 2.013884 5.301518 10.396978 24 6 0 2.264310 5.361393 9.023453 25 6 0 1.322293 5.921880 8.177764 26 6 0 0.070372 9.649149 2.730455 27 6 0 1.179536 9.294248 1.966891 28 6 0 1.284293 9.733445 0.659014 29 6 0 0.321846 10.524088 0.058196 30 6 0 -0.789951 10.885368 0.808468 31 6 0 -0.892050 10.445699 2.114862 32 1 0 4.019557 11.849466 6.077660 33 1 0 0.822118 12.620303 3.528132 34 1 0 0.911356 7.972163 5.323312 35 1 0 -2.207659 8.975385 4.141058 36 1 0 -2.744236 7.002606 8.934905 37 1 0 -1.027523 6.781830 10.475323 38 1 0 0.628961 5.770609 11.980289 39 1 0 3.191482 4.967096 8.624167 40 1 0 1.510936 5.962885 7.112288 41 1 0 1.954256 8.676504 2.399709 42 1 0 0.442371 10.846406 -0.968793 43 1 0 -1.578162 11.502479 0.394371 44 1 0 -0.929902 11.080879 4.842124 45 1 0 -0.239437 10.104762 6.147352 46 1 0 -0.487763 6.499155 3.616992 47 1 0 -2.260837 6.514984 3.627514 48 1 0 -1.377742 7.428459 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482518 3.870518 5.596294 2.848119 0.000000 6 N 5.978591 5.174362 6.187648 3.085019 1.352516 7 N 7.666093 5.318591 5.658465 4.507751 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375884 9 N 9.341927 12.661170 13.161485 9.004164 10.140119 10 C 7.255836 5.836444 6.173234 4.069579 2.084640 11 C 6.630222 4.012954 5.261025 3.821446 1.343503 12 C 4.118030 2.996350 5.826104 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875238 2.438906 3.849366 15 C 3.697663 3.803870 5.594805 2.960657 5.057231 16 C 1.734487 4.218393 7.165716 2.938475 4.278415 17 C 1.718345 6.333303 9.531197 4.985966 5.954282 18 C 2.539999 6.338484 8.788807 4.082575 5.355821 19 C 8.187285 11.551215 12.265535 7.975712 9.148915 20 C 3.984752 7.620255 9.489286 4.755737 6.054831 21 C 4.699585 8.700389 10.838919 6.071742 7.039262 22 C 6.072198 9.922835 11.636534 6.956083 7.941077 23 C 6.758094 10.190826 11.222220 6.759767 7.983357 24 C 6.291536 9.291914 9.925546 5.608983 7.130502 25 C 4.977337 7.977227 8.987644 4.475257 6.117028 26 C 5.273794 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924443 2.343768 3.605938 4.797342 4.699970 31 C 5.611081 1.356890 4.059933 3.683567 3.671837 32 H 8.044513 6.910635 6.815136 4.792798 3.126712 33 H 6.809626 3.411769 5.075119 4.314643 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241525 35 H 2.847756 2.278199 6.220957 3.355115 4.117051 36 H 2.453565 7.246591 10.609805 6.048825 6.882595 37 H 4.423285 8.706655 11.363203 6.571866 7.290619 38 H 6.768760 10.780707 12.682215 7.975346 8.786088 39 H 7.115193 9.734053 9.767978 5.796406 7.455921 40 H 4.919354 7.364943 7.983167 3.631328 5.625818 41 H 6.569713 4.507202 2.584488 2.261353 3.778455 42 H 8.867835 4.502923 2.591051 5.991666 6.106261 43 H 7.360817 2.554630 4.506214 5.763784 5.426071 44 H 4.183494 2.295841 6.145159 3.359359 2.073677 45 H 3.538810 3.824921 6.766914 2.721650 2.044321 46 H 4.193409 4.642271 5.468437 2.623606 5.181679 47 H 3.433345 4.387891 6.569899 3.940015 5.961190 48 H 4.592858 3.471645 4.882124 3.367354 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447064 6.433778 0.000000 9 N 9.150340 11.239206 7.628150 0.000000 10 C 1.317543 1.358377 5.740587 9.923146 0.000000 11 C 2.200591 1.319582 5.666457 11.312917 2.087823 12 C 2.440103 3.603158 3.364687 10.017010 3.477428 13 C 3.301022 4.419556 2.966892 9.999311 4.296998 14 C 4.615760 5.900850 2.476367 10.045213 5.734270 15 C 5.743691 6.938868 3.180568 10.374867 6.789087 16 C 4.730734 6.443271 1.300711 8.885526 6.000419 17 C 6.070680 8.069041 2.302828 7.749367 7.382767 18 C 5.265954 7.383815 1.381671 6.857002 6.569285 19 C 8.226173 10.372618 6.488059 1.157424 9.084237 20 C 5.639488 7.872997 2.467409 5.383526 6.861175 21 C 6.543146 8.787698 3.729532 4.825834 7.719408 22 C 7.257121 9.502133 4.874450 3.505135 8.325962 23 C 7.175872 9.386576 5.086506 2.591363 8.153998 24 C 6.359811 8.533556 4.254307 3.505570 7.342350 25 C 5.539149 7.738107 2.876186 4.826946 6.655069 26 C 4.021787 4.375263 4.426475 11.336556 4.656870 27 C 4.393898 4.490325 5.187812 11.513528 4.782455 28 C 5.474281 5.062744 6.533739 12.828749 5.625650 29 C 6.164362 5.512888 7.204709 13.912301 6.295213 30 C 5.905895 5.415575 6.681763 13.775872 6.200026 31 C 4.901784 4.864565 5.356421 12.552749 5.428487 32 H 2.098323 2.151024 6.363329 9.627854 1.081073 33 H 3.229524 2.146008 6.160074 12.258442 3.146860 34 H 3.252144 5.042290 1.918614 8.150426 4.395672 35 H 5.092263 6.131158 3.316609 10.936797 6.147739 36 H 6.945726 8.963582 3.345303 7.701514 8.242260 37 H 6.913945 9.108414 4.065497 5.629632 8.113095 38 H 8.084720 10.307688 5.830565 3.487447 9.120598 39 H 6.615094 8.680770 4.894460 3.488268 7.479008 40 H 5.133496 7.230798 2.532490 5.639868 6.228346 41 H 4.189749 4.565188 4.939099 10.715167 4.592495 42 H 7.109630 6.236671 8.277317 14.914507 7.118026 43 H 6.699414 6.080224 7.437635 14.682645 6.964942 44 H 3.266326 3.954843 4.073387 10.943960 4.121132 45 H 2.528043 4.182863 2.756405 9.188526 3.751834 46 H 5.641799 6.970865 3.005483 9.657328 6.672811 47 H 6.642233 7.926490 3.474443 10.554639 7.748801 48 H 6.090217 6.952529 4.187047 11.338847 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918800 2.562605 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481667 17 C 7.239477 4.809289 4.825172 3.916770 4.664929 18 C 6.687096 4.391054 4.274784 3.672811 4.350934 19 C 10.359555 8.947374 8.921851 8.919596 9.277999 20 C 7.392661 5.362208 5.284583 4.937098 5.489385 21 C 8.369210 6.395332 6.521596 6.142876 6.775347 22 C 9.241773 7.469151 7.585672 7.340094 7.892957 23 C 9.243457 7.657810 7.619678 7.538486 7.942983 24 C 8.369174 6.821608 6.595826 6.599880 6.886293 25 C 7.401439 5.630754 5.344804 5.240320 5.575402 26 C 3.313427 2.515640 1.525462 2.537342 2.997908 27 C 3.740125 3.584095 2.536407 3.621031 3.662575 28 C 4.397393 4.719194 3.806082 4.763612 4.651695 29 C 4.696387 5.076714 4.348454 5.118536 5.091572 30 C 4.358238 4.386370 3.844265 4.417068 4.633866 31 C 3.668090 3.103795 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221888 6.638352 7.639449 33 H 1.080373 2.860420 3.598935 4.874860 5.922966 34 H 4.404461 2.664629 1.930538 2.481073 3.076178 35 H 4.909195 2.737903 2.163812 1.091708 2.153264 36 H 8.162300 5.770431 5.884713 4.952553 5.661435 37 H 8.609451 6.547575 6.810306 6.305184 7.047558 38 H 10.073422 8.327031 8.544635 8.268865 8.869994 39 H 8.619447 7.278163 6.937785 7.076262 7.229391 40 H 6.861647 5.149930 4.633821 4.619381 4.804990 41 H 4.036899 3.830741 2.733548 3.865122 3.816579 42 H 5.526399 6.123677 5.431264 6.168388 6.054336 43 H 4.998185 5.062707 4.689753 5.088636 5.344595 44 H 2.719630 1.089644 2.184942 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737934 4.183664 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763208 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761674 10.287688 6.766974 27 C 4.877199 7.243032 6.561266 10.529266 7.377179 28 C 6.126728 8.530427 7.909935 11.864806 8.754480 29 C 6.576019 8.989374 8.553696 12.909114 9.548790 30 C 5.870220 8.219308 7.962841 12.722172 9.092857 31 C 4.531563 6.861886 6.611889 11.478690 7.764398 32 H 6.787049 7.986864 7.085091 8.883240 7.166552 33 H 5.739708 7.646855 7.230627 11.274887 8.085940 34 H 2.439525 4.188745 3.174147 7.094004 3.779777 35 H 2.120372 4.267241 4.332032 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289963 9.773816 6.919522 42 H 7.639158 10.054633 9.629207 13.927025 10.618567 43 H 6.511065 8.775827 8.659598 13.610900 9.864587 44 H 3.387166 5.160335 5.010088 9.858281 6.122573 45 H 2.569931 3.956502 3.547401 8.105388 4.479177 46 H 2.769309 4.791207 4.198036 8.597410 5.102100 47 H 2.685092 4.464677 4.392275 9.448354 5.588346 48 H 3.436944 5.698706 5.407161 10.257754 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031448 9.070352 9.025227 7.924648 6.718112 27 C 8.701724 9.608517 9.365063 8.151021 7.068818 28 C 10.081823 10.989904 10.723909 9.488894 8.429773 29 C 10.838666 11.845701 11.705924 10.526272 9.386618 30 C 10.316417 11.422378 11.444667 10.359960 9.132596 31 C 8.962956 10.091711 10.173520 9.140099 7.882071 32 H 7.934936 8.373582 8.096595 7.338506 6.842657 33 H 9.088301 10.046649 10.107719 9.217931 8.169341 34 H 5.104244 5.995070 5.838664 4.726272 3.538422 35 H 6.797008 8.065400 8.393763 7.543024 6.170855 36 H 2.929267 4.246327 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262976 9.055522 8.680461 7.413506 6.432205 42 H 11.915365 12.911652 12.743476 11.543388 10.425197 43 H 11.040866 12.198907 12.304750 11.266702 10.006845 44 H 7.076360 8.228545 8.539514 7.771680 6.543252 45 H 5.409802 6.502853 6.797642 6.086070 4.904903 46 H 6.455214 7.444987 7.325353 6.172376 4.940667 47 H 6.782782 7.941765 8.097616 7.136097 5.821973 48 H 7.837322 8.942435 8.944953 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611887 6.428136 7.187742 7.198974 33 H 3.166886 3.691594 4.096265 4.084708 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989290 5.046449 4.094397 36 H 7.308995 8.318703 9.600880 10.029838 9.215967 37 H 8.331259 9.142033 10.507924 11.150867 10.504454 38 H 10.045623 10.629549 12.012693 12.838465 12.368656 39 H 8.148546 8.190939 9.476240 10.606169 10.581252 40 H 5.904595 6.138641 7.477516 8.484028 8.322444 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976229 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319628 3.649009 4.727627 5.433285 5.217086 47 H 4.007773 4.724208 5.633687 5.956778 5.404700 48 H 2.671907 3.194779 3.927230 4.236243 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026274 4.983557 0.000000 35 H 2.828095 7.126639 4.779190 3.483164 0.000000 36 H 7.861200 8.797999 8.573832 5.229435 5.211596 37 H 9.129053 8.396035 9.261340 5.631995 6.806417 38 H 11.022550 9.126318 10.880928 7.017260 8.931435 39 H 9.437234 7.384946 9.495001 5.012489 8.081793 40 H 7.130515 6.481934 7.592224 2.756289 5.633055 41 H 3.363428 5.278302 4.255423 3.182953 4.521412 42 H 3.383810 7.965858 4.849046 6.933383 6.052599 43 H 2.132516 7.984650 4.102601 6.554029 4.562909 44 H 2.800508 5.158917 2.676934 3.644981 2.560714 45 H 4.099161 4.603029 3.783538 2.559560 3.028961 46 H 4.242058 7.415973 6.260363 2.653077 3.060131 47 H 4.428568 8.596700 6.840278 3.880968 2.513986 48 H 3.069161 7.887758 5.750829 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814553 10.098918 7.350804 5.456067 42 H 11.091099 12.233118 13.909610 11.582261 9.502341 43 H 9.723647 11.145104 13.113323 11.540810 9.239050 44 H 6.055986 7.086910 9.032299 8.286616 6.107798 45 H 4.864960 5.513102 7.318617 6.655932 4.598919 46 H 5.798735 6.885344 8.468919 6.399676 4.061955 47 H 5.351620 6.963100 8.869830 7.555811 5.164759 48 H 6.691862 8.110824 9.929623 8.105705 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975355 4.514476 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490858 6.386953 6.050414 4.763258 4.411892 47 H 4.893535 6.869832 5.982839 4.908569 4.829301 48 H 3.558066 5.131260 4.544442 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451494255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000026 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000021 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000054 0.000000661 0.000000233 2 9 0.000000341 0.000001123 0.000000684 3 9 -0.000000418 0.000000396 -0.000000081 4 8 -0.000000181 -0.000000078 -0.000000084 5 7 0.000000712 -0.000000289 0.000000543 6 7 0.000000574 -0.000000459 0.000000094 7 7 0.000001288 -0.000000528 0.000000484 8 7 -0.000000207 0.000000081 -0.000000021 9 7 -0.000000538 -0.000002119 -0.000001234 10 6 0.000000959 -0.000000773 0.000000281 11 6 0.000000911 -0.000000278 0.000000525 12 6 0.000000594 0.000000236 0.000000385 13 6 0.000000107 0.000000345 0.000000139 14 6 -0.000000183 0.000000646 0.000000162 15 6 -0.000000702 0.000000841 -0.000000062 16 6 -0.000000197 0.000000477 0.000000101 17 6 -0.000000053 0.000000306 0.000000090 18 6 -0.000000128 -0.000000053 -0.000000204 19 6 -0.000000192 -0.000001922 -0.000000767 20 6 -0.000000225 -0.000000496 -0.000000334 21 6 -0.000000092 -0.000000680 -0.000000366 22 6 -0.000000190 -0.000001036 -0.000000493 23 6 -0.000000438 -0.000001317 -0.000000838 24 6 -0.000000516 -0.000001222 -0.000000898 25 6 -0.000000450 -0.000000750 -0.000000584 26 6 -0.000000010 0.000000550 0.000000202 27 6 -0.000000222 0.000000384 0.000000051 28 6 -0.000000170 0.000000554 0.000000107 29 6 -0.000000065 0.000000961 0.000000336 30 6 0.000000121 0.000001151 0.000000555 31 6 0.000000193 0.000000935 0.000000525 32 1 0.000001026 -0.000001158 0.000000154 33 1 0.000000921 0.000000224 0.000000578 34 1 -0.000000143 -0.000000090 -0.000000180 35 1 0.000000007 0.000001038 0.000000407 36 1 -0.000000028 0.000000288 0.000000101 37 1 0.000000106 -0.000000458 -0.000000145 38 1 0.000000002 -0.000001211 -0.000000502 39 1 -0.000000660 -0.000001432 -0.000000962 40 1 -0.000000573 -0.000000672 -0.000000582 41 1 -0.000000314 0.000000081 -0.000000165 42 1 -0.000000084 0.000001109 0.000000394 43 1 0.000000261 0.000001451 0.000000751 44 1 0.000000671 0.000000485 0.000000606 45 1 0.000000536 0.000000026 0.000000322 46 1 -0.000000810 0.000000569 -0.000000273 47 1 -0.000000800 0.000001071 -0.000000045 48 1 -0.000000687 0.000001037 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002119 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 0.000000230 RMS 0.000000063 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= 1.55D-11 DEPred=-2.23D-11 R=-6.92D-01 Trust test=-6.92D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.64987518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 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 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.208703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926461 6.673989 2 9 0 -1.988331 10.819607 2.821623 3 9 0 2.368699 9.374731 -0.053917 4 8 0 1.084359 8.418125 4.471001 5 7 0 1.125687 11.198090 5.088922 6 7 0 2.144326 10.918960 5.933764 7 7 0 2.700503 12.625110 4.565943 8 7 0 -0.492537 7.381475 6.490036 9 7 0 3.769647 4.254577 11.989578 10 6 0 3.060419 11.797962 5.581558 11 6 0 1.478418 12.214594 4.284371 12 6 0 -0.101734 10.427990 5.116293 13 6 0 -0.055010 9.191339 4.180185 14 6 0 -1.351360 8.339594 4.374186 15 6 0 -1.369558 7.118390 3.444118 16 6 0 -1.478637 7.879729 5.803597 17 6 0 -2.193954 7.228462 8.034310 18 6 0 -0.874664 7.012506 7.765518 19 6 0 2.985518 4.722271 11.278216 20 6 0 0.120908 6.429462 8.682172 21 6 0 -0.114456 6.371098 10.060131 22 6 0 0.818291 5.809787 10.914034 23 6 0 2.013889 5.301515 10.396970 24 6 0 2.264297 5.361358 9.023440 25 6 0 1.322279 5.921847 8.177753 26 6 0 0.070370 9.649150 2.730453 27 6 0 1.179539 9.294255 1.966894 28 6 0 1.284299 9.733452 0.659017 29 6 0 0.321849 10.524088 0.058195 30 6 0 -0.789953 10.885361 0.808462 31 6 0 -0.892055 10.445693 2.114855 32 1 0 4.019526 11.849475 6.077721 33 1 0 0.822145 12.620279 3.528110 34 1 0 0.911354 7.972170 5.323315 35 1 0 -2.207662 8.975379 4.141054 36 1 0 -2.744228 7.002619 8.934910 37 1 0 -1.027487 6.781893 10.475328 38 1 0 0.628998 5.770667 11.980291 39 1 0 3.191455 4.967032 8.624148 40 1 0 1.510908 5.962828 7.112274 41 1 0 1.954261 8.676517 2.399716 42 1 0 0.442376 10.846406 -0.968794 43 1 0 -1.578167 11.502467 0.394361 44 1 0 -0.929912 11.080883 4.842111 45 1 0 -0.239460 10.104768 6.147347 46 1 0 -0.487755 6.499156 3.616989 47 1 0 -2.260829 6.514976 3.627512 48 1 0 -1.377739 7.428455 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482504 3.870530 5.596295 2.848112 0.000000 6 N 5.978562 5.174374 6.187675 3.085025 1.352515 7 N 7.666079 5.318614 5.658460 4.507733 2.188592 8 N 2.551342 5.245512 7.415056 2.763647 4.375879 9 N 9.341927 12.661174 13.161474 9.004161 10.140116 10 C 7.255811 5.836462 6.173257 4.069576 2.084640 11 C 6.630216 4.012975 5.261005 3.821425 1.343503 12 C 4.118021 2.996351 5.826102 2.421317 1.449264 13 C 4.045243 2.869613 4.882174 1.407336 2.499380 14 C 2.847169 2.994436 5.875240 2.438907 3.849365 15 C 3.697670 3.803865 5.594809 2.960660 5.057231 16 C 1.734486 4.218393 7.165717 2.938474 4.278409 17 C 1.718345 6.333302 9.531196 4.985961 5.954265 18 C 2.539999 6.338483 8.788804 4.082570 5.355809 19 C 8.187284 11.551219 12.265525 7.975709 9.148911 20 C 3.984752 7.620256 9.489280 4.755732 6.054820 21 C 4.699587 8.700382 10.838904 6.071726 7.039228 22 C 6.072199 9.922829 11.636518 6.956069 7.941047 23 C 6.758094 10.190829 11.222211 6.759763 7.983350 24 C 6.291534 9.291924 9.925546 5.608991 7.130519 25 C 4.977335 7.977237 8.987647 4.475268 6.117047 26 C 5.273792 2.369921 3.620821 2.360742 3.012522 27 C 6.427625 3.618378 2.346115 2.654658 3.657123 28 C 7.590386 4.070221 1.346432 4.037484 4.668446 29 C 7.836243 3.613973 2.350146 4.948672 5.138935 30 C 6.924443 2.343768 3.605938 4.797342 4.699981 31 C 5.611080 1.356890 4.059933 3.683567 3.671847 32 H 8.044482 6.910655 6.815173 4.792799 3.126712 33 H 6.809631 3.411791 5.075070 4.314614 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241518 35 H 2.847756 2.278197 6.220960 3.355115 4.117052 36 H 2.453566 7.246589 10.609804 6.048819 6.882575 37 H 4.423288 8.706639 11.363181 6.571841 7.290564 38 H 6.768762 10.780696 12.682193 7.975327 8.786045 39 H 7.115190 9.734070 9.767987 5.796424 7.455958 40 H 4.919350 7.364962 7.983181 3.631357 5.625862 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867837 4.502923 2.591051 5.991666 6.106269 43 H 7.360818 2.554630 4.506214 5.763783 5.426083 44 H 4.183494 2.295842 6.145151 3.359359 2.073678 45 H 3.538792 3.824917 6.766914 2.721653 2.044320 46 H 4.193417 4.642266 5.468438 2.623608 5.181676 47 H 3.433355 4.387888 6.569905 3.940017 5.961189 48 H 4.592863 3.471639 4.882131 3.367359 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447053 6.433766 0.000000 9 N 9.150330 11.239183 7.628150 0.000000 10 C 1.317543 1.358377 5.740573 9.923123 0.000000 11 C 2.200591 1.319583 5.666450 11.312905 2.087823 12 C 2.440102 3.603158 3.364692 10.017019 3.477428 13 C 3.301029 4.419552 2.966892 9.999312 4.297002 14 C 4.615759 5.900848 2.476366 10.045211 5.734270 15 C 5.743696 6.938865 3.180565 10.374860 6.789090 16 C 4.730722 6.443263 1.300711 8.885526 6.000406 17 C 6.070645 8.069020 2.302828 7.749366 7.382733 18 C 5.265929 7.383795 1.381671 6.857002 6.569258 19 C 8.226161 10.372594 6.488059 1.157424 9.084213 20 C 5.639465 7.872973 2.467409 5.383526 6.861146 21 C 6.543091 8.787648 3.729529 4.825835 7.719346 22 C 7.257072 9.502084 4.874447 3.505135 8.325904 23 C 7.175856 9.386552 5.086506 2.591364 8.153971 24 C 6.359829 8.533560 4.254309 3.505570 7.342359 25 C 5.539168 7.738114 2.876189 4.826946 6.655079 26 C 4.021805 4.375267 4.426474 11.336554 4.656886 27 C 4.393921 4.490321 5.187810 11.513522 4.782473 28 C 5.474307 5.062746 6.533737 12.828742 5.625674 29 C 6.164387 5.512902 7.204708 13.912296 6.295241 30 C 5.905916 5.415596 6.681763 13.775871 6.200053 31 C 4.901801 4.864582 5.356421 12.552750 5.428509 32 H 2.098323 2.151024 6.363312 9.627823 1.081073 33 H 3.229524 2.146008 6.160070 12.258433 3.146860 34 H 3.252143 5.042273 1.918611 8.150423 4.395662 35 H 5.092261 6.131162 3.316610 10.936797 6.147740 36 H 6.945686 8.963557 3.345303 7.701513 8.242221 37 H 6.913864 9.108343 4.065492 5.629633 8.113008 38 H 8.084654 10.307622 5.830562 3.487448 9.120520 39 H 6.615141 8.680796 4.894463 3.488268 7.479046 40 H 5.133551 7.230832 2.532495 5.639868 6.228391 41 H 4.189770 4.565173 4.939096 10.715159 4.592507 42 H 7.109656 6.236686 8.277315 14.914501 7.118056 43 H 6.699435 6.080250 7.437635 14.682646 6.964970 44 H 3.266323 3.954847 4.073398 10.943975 4.121131 45 H 2.528035 4.182863 2.756412 9.188543 3.751829 46 H 5.641805 6.970855 3.005479 9.657321 6.672812 47 H 6.642233 7.926488 3.474438 10.554629 7.748801 48 H 6.090229 6.952531 4.187045 11.338841 6.994677 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898160 3.918801 2.562606 1.535154 0.000000 16 C 5.462900 2.976891 2.526361 1.506948 2.481668 17 C 7.239466 4.809281 4.825168 3.916770 4.664934 18 C 6.687085 4.391053 4.274782 3.672810 4.350934 19 C 10.359543 8.947383 8.921851 8.919595 9.277994 20 C 7.392648 5.362210 5.284582 4.937097 5.489382 21 C 8.369175 6.395316 6.521584 6.142872 6.775349 22 C 9.241739 7.469140 7.585662 7.340090 7.892957 23 C 9.243444 7.657817 7.619678 7.538485 7.942977 24 C 8.369183 6.821632 6.595836 6.599881 6.886282 25 C 7.401450 5.630779 5.344815 5.240321 5.575392 26 C 3.313422 2.515639 1.525462 2.537343 2.997909 27 C 3.740108 3.584093 2.536407 3.621033 3.662577 28 C 4.397379 4.719192 3.806082 4.763614 4.651698 29 C 4.696385 5.076713 4.348454 5.118537 5.091573 30 C 4.358246 4.386370 3.844265 4.417069 4.633865 31 C 3.668099 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221894 6.638352 7.639454 33 H 1.080373 2.860421 3.598921 4.874857 5.922956 34 H 4.404444 2.664631 1.930538 2.481073 3.076179 35 H 4.909200 2.737901 2.163812 1.091708 2.153264 36 H 8.162287 5.770423 5.884708 4.952553 5.661441 37 H 8.609399 6.547542 6.810284 6.305177 7.047564 38 H 10.073376 8.327011 8.544619 8.268860 8.869996 39 H 8.619473 7.278201 6.937803 7.076265 7.229377 40 H 6.861681 5.149974 4.633846 4.619385 4.804974 41 H 4.036873 3.830739 2.733548 3.865123 3.816583 42 H 5.526397 6.123676 5.431264 6.168389 6.054338 43 H 4.998201 5.062706 4.689753 5.088636 5.344593 44 H 2.719637 1.089644 2.184943 2.812693 4.224811 45 H 3.297446 1.089273 2.176718 2.737930 4.183661 46 H 6.080910 4.222874 2.784297 2.169418 1.091289 47 H 6.848290 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244414 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452063 2.418972 25 C 4.161136 3.753893 2.487173 3.717287 1.398358 26 C 3.869688 6.254422 5.761672 10.287686 6.766972 27 C 4.877199 7.243030 6.561262 10.529260 7.377174 28 C 6.126729 8.530426 7.909932 11.864800 8.754476 29 C 6.576019 8.989373 8.553694 12.909109 9.548787 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787034 7.986823 7.085057 8.883207 7.166515 33 H 5.739708 7.646854 7.230623 11.274878 8.085933 34 H 2.439523 4.188739 3.174141 7.094001 3.779773 35 H 2.120372 4.267242 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742014 2.723896 4.581581 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184584 5.870656 4.631903 2.673274 3.401518 40 H 3.784776 4.022187 2.686913 4.590047 2.148122 41 H 4.899599 7.145152 6.289959 9.773808 6.919516 42 H 7.639158 10.054633 9.629205 13.927019 10.618564 43 H 6.511065 8.775827 8.659597 13.610900 9.864586 44 H 3.387173 5.160338 5.010096 9.858296 6.122583 45 H 2.569926 3.956489 3.547400 8.105404 4.479183 46 H 2.769311 4.791213 4.198037 8.597403 5.102098 47 H 2.685092 4.464684 4.392275 9.448345 5.588342 48 H 3.436944 5.698710 5.407161 10.257749 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031436 9.070341 9.025225 7.924655 6.718120 27 C 8.701710 9.608503 9.365057 8.151025 7.068824 28 C 10.081810 10.989890 10.723903 9.488897 8.429778 29 C 10.838654 11.845689 11.705919 10.526277 9.386624 30 C 10.316407 11.422368 11.444665 10.359967 9.132604 31 C 8.962945 10.091702 10.173520 9.140107 7.882080 32 H 7.934861 8.373509 8.096560 7.338512 6.842664 33 H 9.088277 10.046626 10.107710 9.217939 8.169352 34 H 5.104229 5.995057 5.838661 4.726280 3.538432 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929273 4.246331 5.260328 5.271328 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262960 9.055505 8.680453 7.413509 6.432210 42 H 11.915353 12.911640 12.743471 11.543391 10.425202 43 H 11.040857 12.198899 12.304750 11.266710 10.006853 44 H 7.076354 8.228543 8.539527 7.771708 6.543281 45 H 5.409787 6.502845 6.797655 6.086102 4.904936 46 H 6.455217 7.444988 7.325346 6.172364 4.940655 47 H 6.782787 7.941768 8.097608 7.136079 5.821955 48 H 7.837323 8.942434 8.944948 7.838052 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625075 5.611914 6.428170 7.187779 7.199007 33 H 3.166865 3.691553 4.096224 4.084682 3.606284 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308992 8.318701 9.600879 10.029838 9.215966 37 H 8.331239 9.142011 10.507902 11.150848 10.504436 38 H 10.045606 10.629529 12.012674 12.838448 12.368642 39 H 8.148561 8.190952 9.476250 10.606181 10.581266 40 H 5.904615 6.138659 7.477532 8.484043 8.322460 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988571 4.921034 4.976222 4.040810 45 H 3.461033 4.488505 5.708019 6.129329 5.423658 46 H 3.319626 3.649008 4.727626 5.433283 5.217083 47 H 4.007774 4.724212 5.633692 5.956781 5.404701 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465179 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026266 4.983536 0.000000 35 H 2.828096 7.126639 4.779198 3.483164 0.000000 36 H 7.861198 8.797949 8.573832 5.229429 5.211597 37 H 9.129035 8.395932 9.261303 5.631972 6.806411 38 H 11.022536 9.126222 10.880894 7.017242 8.931431 39 H 9.437249 7.384986 9.495021 5.012506 8.081797 40 H 7.130533 6.481981 7.592251 2.756319 5.633061 41 H 3.363428 5.278324 4.255376 3.182953 4.521414 42 H 3.383810 7.965898 4.849020 6.933383 6.052602 43 H 2.132516 7.984683 4.102607 6.554029 4.562910 44 H 2.800504 5.158915 2.676946 3.644985 2.560718 45 H 4.099159 4.603022 3.783544 2.559566 3.028953 46 H 4.242054 7.415976 6.260343 2.653078 3.060131 47 H 4.428568 8.596701 6.840273 3.880967 2.513987 48 H 3.069158 7.887773 5.750817 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950989 2.470144 0.000000 41 H 8.221100 8.814530 10.098897 7.350815 5.456086 42 H 11.091099 12.233098 13.909593 11.582272 9.502355 43 H 9.723647 11.145087 13.113310 11.540823 9.239066 44 H 6.055987 7.086888 9.032288 8.286655 6.107842 45 H 4.864945 5.513066 7.318599 6.655978 4.598971 46 H 5.798743 6.885351 8.468923 6.399659 4.061935 47 H 5.351629 6.963114 8.869837 7.555786 5.164730 48 H 6.691867 8.110828 9.929624 8.105694 5.719934 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479367 5.975347 4.514471 0.000000 45 H 4.571330 7.187099 6.069807 1.770076 0.000000 46 H 3.490860 6.386951 6.050410 4.763261 4.411893 47 H 4.893540 6.869835 5.982839 4.908574 4.829297 48 H 3.558074 5.131262 4.544439 4.417572 4.745173 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454670908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000016 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2462 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3496 3347. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000058 0.000000746 0.000000340 2 9 0.000000410 0.000001149 0.000000675 3 9 -0.000000349 0.000000346 -0.000000136 4 8 -0.000000077 -0.000000124 -0.000000142 5 7 0.000000661 0.000000147 0.000000157 6 7 0.000001172 -0.000000874 0.000000461 7 7 0.000000760 -0.000000565 0.000000507 8 7 -0.000000257 0.000000210 -0.000000164 9 7 -0.000000385 -0.000002190 -0.000001065 10 6 0.000000962 -0.000000897 0.000000111 11 6 0.000001062 0.000000160 0.000000451 12 6 0.000000303 -0.000000074 0.000000346 13 6 -0.000000026 0.000000370 0.000000152 14 6 -0.000000200 0.000000649 0.000000187 15 6 -0.000000638 0.000000916 -0.000000020 16 6 0.000000045 0.000000399 0.000000078 17 6 -0.000000122 0.000000279 0.000000029 18 6 -0.000000206 -0.000000104 -0.000000050 19 6 -0.000000720 -0.000001627 -0.000001295 20 6 -0.000000227 -0.000000504 -0.000000328 21 6 -0.000000092 -0.000000757 -0.000000305 22 6 -0.000000017 -0.000001248 -0.000000618 23 6 -0.000000276 -0.000001403 -0.000000672 24 6 -0.000000464 -0.000001123 -0.000000591 25 6 -0.000000358 -0.000000727 -0.000000555 26 6 -0.000000034 0.000000601 0.000000307 27 6 -0.000000067 0.000000333 -0.000000067 28 6 -0.000000361 0.000000613 0.000000182 29 6 -0.000000059 0.000000966 0.000000361 30 6 0.000000220 0.000001140 0.000000504 31 6 0.000000066 0.000001000 0.000000474 32 1 0.000001035 -0.000001215 0.000000126 33 1 0.000000975 0.000000186 0.000000805 34 1 -0.000000189 -0.000000169 -0.000000128 35 1 -0.000000019 0.000000999 0.000000387 36 1 -0.000000026 0.000000274 0.000000093 37 1 0.000000041 -0.000000568 -0.000000147 38 1 -0.000000083 -0.000001302 -0.000000556 39 1 -0.000000651 -0.000001303 -0.000000971 40 1 -0.000000514 -0.000000566 -0.000000606 41 1 -0.000000323 0.000000050 -0.000000176 42 1 -0.000000100 0.000001099 0.000000419 43 1 0.000000277 0.000001456 0.000000764 44 1 0.000000670 0.000000500 0.000000571 45 1 0.000000541 0.000000075 0.000000414 46 1 -0.000000809 0.000000557 -0.000000258 47 1 -0.000000807 0.000001078 -0.000000048 48 1 -0.000000684 0.000001043 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002190 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 0.000000568 RMS 0.000000141 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= -1.36D-11 DEPred=-2.21D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.25282260D-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: 0.23277 0.76723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 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D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01148 0.00000 0.00000 -0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 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=-6.751096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926442 6.673982 2 9 0 -1.988324 10.819618 2.821632 3 9 0 2.368688 9.374723 -0.053924 4 8 0 1.084357 8.418115 4.470995 5 7 0 1.125698 11.198083 5.088921 6 7 0 2.144345 10.918942 5.933750 7 7 0 2.700512 12.625103 4.565938 8 7 0 -0.492538 7.381479 6.490038 9 7 0 3.769650 4.254602 11.989590 10 6 0 3.060436 11.797945 5.581541 11 6 0 1.478423 12.214592 4.284374 12 6 0 -0.101724 10.427985 5.116296 13 6 0 -0.055009 9.191336 4.180185 14 6 0 -1.351362 8.339597 4.374187 15 6 0 -1.369570 7.118396 3.444115 16 6 0 -1.478639 7.879727 5.803596 17 6 0 -2.193960 7.228444 8.034303 18 6 0 -0.874667 7.012500 7.765516 19 6 0 2.985520 4.722291 11.278226 20 6 0 0.120906 6.429462 8.682174 21 6 0 -0.114472 6.371076 10.060129 22 6 0 0.818277 5.809771 10.914035 23 6 0 2.013889 5.301528 10.396977 24 6 0 2.264311 5.361394 9.023450 25 6 0 1.322292 5.921877 8.177761 26 6 0 0.070369 9.649150 2.730454 27 6 0 1.179534 9.294250 1.966891 28 6 0 1.284293 9.733449 0.659014 29 6 0 0.321846 10.524092 0.058196 30 6 0 -0.789952 10.885370 0.808468 31 6 0 -0.892053 10.445699 2.114861 32 1 0 4.019549 11.849452 6.077695 33 1 0 0.822143 12.620286 3.528124 34 1 0 0.911354 7.972164 5.323312 35 1 0 -2.207662 8.975387 4.141059 36 1 0 -2.744237 7.002592 8.934899 37 1 0 -1.027515 6.781847 10.475322 38 1 0 0.628973 5.770633 11.980289 39 1 0 3.191481 4.967091 8.624164 40 1 0 1.510932 5.962874 7.112284 41 1 0 1.954254 8.676507 2.399709 42 1 0 0.442371 10.846411 -0.968792 43 1 0 -1.578163 11.502481 0.394370 44 1 0 -0.929902 11.080881 4.842119 45 1 0 -0.239447 10.104761 6.147350 46 1 0 -0.487770 6.499156 3.616982 47 1 0 -2.260844 6.514987 3.627510 48 1 0 -1.377752 7.428464 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918427 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482522 3.870525 5.596295 2.848115 0.000000 6 N 5.978586 5.174369 6.187664 3.085023 1.352515 7 N 7.666098 5.318605 5.658463 4.507740 2.188592 8 N 2.551342 5.245510 7.415057 2.763647 4.375875 9 N 9.341927 12.661167 13.161480 9.004160 10.140101 10 C 7.255833 5.836455 6.173248 4.069577 2.084640 11 C 6.630231 4.012967 5.261014 3.821434 1.343503 12 C 4.118037 2.996350 5.826103 2.421317 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875239 2.438906 3.849365 15 C 3.697659 3.803865 5.594807 2.960660 5.057231 16 C 1.734487 4.218394 7.165716 2.938475 4.278413 17 C 1.718345 6.333306 9.531197 4.985965 5.954279 18 C 2.539999 6.338484 8.788806 4.082572 5.355813 19 C 8.187284 11.551212 12.265531 7.975709 9.148897 20 C 3.984752 7.620254 9.489283 4.755734 6.054818 21 C 4.699586 8.700385 10.838914 6.071736 7.039242 22 C 6.072198 9.922830 11.636528 6.956077 7.941056 23 C 6.758094 10.190823 11.222216 6.759764 7.983339 24 C 6.291535 9.291914 9.925545 5.608982 7.130491 25 C 4.977337 7.977228 8.987644 4.475258 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012520 27 C 6.427626 3.618378 2.346115 2.654658 3.657123 28 C 7.590387 4.070221 1.346432 4.037484 4.668445 29 C 7.836244 3.613973 2.350146 4.948672 5.138933 30 C 6.924446 2.343768 3.605938 4.797342 4.699977 31 C 5.611084 1.356890 4.059933 3.683567 3.671843 32 H 8.044506 6.910647 6.815158 4.792798 3.126712 33 H 6.809642 3.411783 5.075091 4.314626 2.133282 34 H 4.117651 4.772266 5.745055 0.977366 3.241517 35 H 2.847756 2.278198 6.220960 3.355115 4.117051 36 H 2.453566 7.246594 10.609805 6.048824 6.882593 37 H 4.423286 8.706648 11.363196 6.571858 7.290595 38 H 6.768760 10.780700 12.682207 7.975339 8.786064 39 H 7.115192 9.734055 9.767979 5.796408 7.455915 40 H 4.919352 7.364947 7.983170 3.631333 5.625817 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991666 6.106267 43 H 7.360822 2.554630 4.506214 5.763783 5.426079 44 H 4.183508 2.295841 6.145154 3.359359 2.073677 45 H 3.538812 3.824918 6.766915 2.721653 2.044320 46 H 4.193406 4.642266 5.468436 2.623609 5.181678 47 H 3.433337 4.387888 6.569903 3.940017 5.961189 48 H 4.592853 3.471638 4.882129 3.367360 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447050 6.433764 0.000000 9 N 9.150314 11.239170 7.628150 0.000000 10 C 1.317543 1.358377 5.740571 9.923109 0.000000 11 C 2.200591 1.319583 5.666447 11.312891 2.087823 12 C 2.440102 3.603158 3.364684 10.017004 3.477428 13 C 3.301026 4.419554 2.966889 9.999308 4.297000 14 C 4.615759 5.900849 2.476367 10.045213 5.734269 15 C 5.743695 6.938867 3.180573 10.374875 6.789089 16 C 4.730727 6.443267 1.300711 8.885526 6.000412 17 C 6.070667 8.069036 2.302828 7.749366 7.382755 18 C 5.265937 7.383801 1.381671 6.857002 6.569267 19 C 8.226147 10.372583 6.488059 1.157424 9.084201 20 C 5.639466 7.872975 2.467409 5.383526 6.861149 21 C 6.543114 8.787669 3.729531 4.825835 7.719372 22 C 7.257088 9.502099 4.874449 3.505135 8.325923 23 C 7.175846 9.386545 5.086506 2.591364 8.153963 24 C 6.359795 8.533532 4.254308 3.505570 7.342325 25 C 5.539135 7.738088 2.876188 4.826946 6.655049 26 C 4.021798 4.375266 4.426473 11.336553 4.656879 27 C 4.393912 4.490323 5.187810 11.513524 4.782466 28 C 5.474297 5.062746 6.533737 12.828745 5.625665 29 C 6.164377 5.512897 7.204708 13.912297 6.295230 30 C 5.905908 5.415588 6.681762 13.775868 6.200042 31 C 4.901794 4.864576 5.356420 12.552746 5.428500 32 H 2.098323 2.151024 6.363311 9.627808 1.081073 33 H 3.229524 2.146008 6.160066 12.258420 3.146860 34 H 3.252138 5.042275 1.918612 8.150423 4.395661 35 H 5.092260 6.131160 3.316609 10.936796 6.147738 36 H 6.945713 8.963578 3.345303 7.701513 8.242248 37 H 6.913908 9.108383 4.065495 5.629633 8.113056 38 H 8.084682 10.307650 5.830564 3.487448 9.120553 39 H 6.615085 8.680749 4.894462 3.488268 7.478990 40 H 5.133495 7.230786 2.532493 5.639868 6.228337 41 H 4.189762 4.565180 4.939097 10.715163 4.592502 42 H 7.109646 6.236681 8.277316 14.914503 7.118044 43 H 6.699427 6.080240 7.437634 14.682642 6.964959 44 H 3.266324 3.954845 4.073389 10.943958 4.121132 45 H 2.528039 4.182863 2.756402 9.188524 3.751832 46 H 5.641804 6.970859 3.005490 9.657340 6.672812 47 H 6.642233 7.926489 3.474447 10.554647 7.748801 48 H 6.090225 6.952530 4.187052 11.338856 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898162 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976893 2.526362 1.506948 2.481668 17 C 7.239478 4.809291 4.825172 3.916770 4.664929 18 C 6.687088 4.391053 4.274783 3.672811 4.350937 19 C 10.359531 8.947369 8.921848 8.919597 9.278007 20 C 7.392647 5.362204 5.284581 4.937098 5.489390 21 C 8.369190 6.395324 6.521591 6.142875 6.775352 22 C 9.241749 7.469142 7.585667 7.340093 7.892963 23 C 9.243435 7.657805 7.619675 7.538487 7.942990 24 C 8.369157 6.821607 6.595826 6.599881 6.886300 25 C 7.401426 5.630755 5.344804 5.240322 5.575408 26 C 3.313424 2.515640 1.525462 2.537343 2.997908 27 C 3.740116 3.584094 2.536407 3.621032 3.662576 28 C 4.397385 4.719193 3.806082 4.763613 4.651696 29 C 4.696386 5.076713 4.348454 5.118537 5.091571 30 C 4.358243 4.386370 3.844265 4.417069 4.633863 31 C 3.668096 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638351 7.639452 33 H 1.080373 2.860420 3.598927 4.874858 5.922960 34 H 4.404447 2.664627 1.930538 2.481074 3.076185 35 H 4.909197 2.737901 2.163812 1.091708 2.153264 36 H 8.162302 5.770435 5.884714 4.952553 5.661434 37 H 8.609430 6.547562 6.810298 6.305181 7.047562 38 H 10.073395 8.327020 8.544628 8.268863 8.870000 39 H 8.619432 7.278166 6.937787 7.076265 7.229398 40 H 6.861640 5.149936 4.633826 4.619385 4.804996 41 H 4.036884 3.830740 2.733548 3.865123 3.816582 42 H 5.526399 6.123677 5.431264 6.168389 6.054335 43 H 4.998195 5.062706 4.689753 5.088636 5.344591 44 H 2.719634 1.089644 2.184943 2.812690 4.224809 45 H 3.297445 1.089273 2.176718 2.737931 4.183663 46 H 6.080916 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761673 10.287685 6.766972 27 C 4.877199 7.243032 6.561264 10.529262 7.377176 28 C 6.126728 8.530427 7.909933 11.864803 8.754478 29 C 6.576020 8.989375 8.553696 12.909110 9.548788 30 C 5.870221 8.219310 7.962840 12.722169 9.092856 31 C 4.531564 6.861888 6.611889 11.478687 7.764396 32 H 6.787040 7.986847 7.085068 8.883196 7.166521 33 H 5.739710 7.646862 7.230624 11.274866 8.085930 34 H 2.439525 4.188744 3.174144 7.094001 3.779774 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022190 2.686914 4.590047 2.148123 41 H 4.899598 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054634 9.629206 13.927021 10.618565 43 H 6.511066 8.775829 8.659598 13.610897 9.864585 44 H 3.387172 5.160345 5.010093 9.858279 6.122574 45 H 2.569929 3.956503 3.547399 8.105386 4.479174 46 H 2.769311 4.791208 4.198041 8.597422 5.102109 47 H 2.685091 4.464675 4.392278 9.448363 5.588351 48 H 3.436944 5.698705 5.407164 10.257763 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070347 9.025224 7.924647 6.718112 27 C 8.701719 9.608511 9.365059 8.151020 7.068818 28 C 10.081818 10.989898 10.723906 9.488893 8.429773 29 C 10.838661 11.845695 11.705920 10.526272 9.386619 30 C 10.316413 11.422372 11.444664 10.359960 9.132597 31 C 8.962951 10.091706 10.173517 9.140099 7.882072 32 H 7.934892 8.373534 8.096553 7.338476 6.842632 33 H 9.088287 10.046632 10.107701 9.217916 8.169330 34 H 5.104238 5.995064 5.838661 4.726271 3.538422 35 H 6.797004 8.065397 8.393762 7.543025 6.170856 36 H 2.929269 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055516 8.680457 7.413505 6.432204 42 H 11.915360 12.911647 12.743473 11.543387 10.425197 43 H 11.040861 12.198902 12.304747 11.266702 10.006846 44 H 7.076356 8.228541 8.539513 7.771683 6.543257 45 H 5.409793 6.502845 6.797639 6.086073 4.904907 46 H 6.455223 7.444998 7.325363 6.172386 4.940676 47 H 6.782788 7.941773 8.097624 7.136104 5.821978 48 H 7.837327 8.942441 8.944960 7.838068 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611903 6.428157 7.187764 7.198994 33 H 3.166874 3.691570 4.096242 4.084694 3.606288 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308996 8.318703 9.600880 10.029840 9.215969 37 H 8.331252 9.142026 10.507916 11.150860 10.504447 38 H 10.045616 10.629541 12.012686 12.838458 12.368649 39 H 8.148548 8.190941 9.476241 10.606171 10.581254 40 H 5.904599 6.138645 7.477519 8.484031 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040811 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724210 5.633690 5.956779 5.404699 48 H 2.671908 3.194783 3.927233 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026264 4.983542 0.000000 35 H 2.828096 7.126638 4.779194 3.483165 0.000000 36 H 7.861202 8.797980 8.573842 5.229434 5.211596 37 H 9.129046 8.395987 9.261326 5.631987 6.806412 38 H 11.022543 9.126263 10.880908 7.017253 8.931432 39 H 9.437236 7.384923 9.494987 5.012491 8.081795 40 H 7.130519 6.481923 7.592217 2.756295 5.633058 41 H 3.363428 5.278315 4.255395 3.182954 4.521413 42 H 3.383810 7.965882 4.849032 6.933384 6.052602 43 H 2.132516 7.984670 4.102606 6.554029 4.562911 44 H 2.800505 5.158916 2.676941 3.644981 2.560715 45 H 4.099159 4.603025 3.783542 2.559560 3.028954 46 H 4.242053 7.415976 6.260351 2.653085 3.060131 47 H 4.428566 8.596701 6.840275 3.880973 2.513987 48 H 3.069157 7.887768 5.750822 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814545 10.098911 7.350805 5.456070 42 H 11.091101 12.233111 13.909603 11.582263 9.502344 43 H 9.723650 11.145097 13.113316 11.540812 9.239054 44 H 6.055997 7.086903 9.032292 8.286621 6.107807 45 H 4.864962 5.513088 7.318606 6.655939 4.598929 46 H 5.798736 6.885352 8.468930 6.399686 4.061963 47 H 5.351618 6.963106 8.869838 7.555817 5.164763 48 H 6.691861 8.110827 9.929629 8.105714 5.719953 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975349 4.514472 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490858 6.386948 6.050408 4.763260 4.411894 47 H 4.893538 6.869833 5.982837 4.908571 4.829298 48 H 3.558073 5.131260 4.544437 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724521 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454349325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1110 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000004 0.000000769 0.000000305 2 9 0.000000357 0.000001144 0.000000675 3 9 -0.000000377 0.000000379 -0.000000109 4 8 -0.000000164 -0.000000060 -0.000000116 5 7 0.000000796 -0.000000129 0.000000367 6 7 0.000000713 -0.000000612 0.000000202 7 7 0.000001087 -0.000000468 0.000000413 8 7 -0.000000228 0.000000050 -0.000000121 9 7 -0.000000450 -0.000002169 -0.000001145 10 6 0.000000967 -0.000000878 0.000000274 11 6 0.000000855 -0.000000168 0.000000541 12 6 0.000000519 0.000000172 0.000000381 13 6 0.000000068 0.000000363 0.000000162 14 6 -0.000000200 0.000000629 0.000000169 15 6 -0.000000650 0.000000879 -0.000000048 16 6 -0.000000132 0.000000477 0.000000067 17 6 -0.000000074 0.000000305 0.000000070 18 6 -0.000000178 -0.000000078 -0.000000080 19 6 -0.000000471 -0.000001763 -0.000001044 20 6 -0.000000227 -0.000000506 -0.000000350 21 6 -0.000000073 -0.000000681 -0.000000328 22 6 -0.000000118 -0.000001116 -0.000000540 23 6 -0.000000353 -0.000001368 -0.000000738 24 6 -0.000000498 -0.000001193 -0.000000783 25 6 -0.000000418 -0.000000776 -0.000000567 26 6 -0.000000008 0.000000566 0.000000245 27 6 -0.000000189 0.000000378 0.000000039 28 6 -0.000000245 0.000000572 0.000000139 29 6 -0.000000065 0.000000972 0.000000342 30 6 0.000000136 0.000001149 0.000000547 31 6 0.000000190 0.000000922 0.000000493 32 1 0.000001058 -0.000001171 0.000000159 33 1 0.000000977 0.000000200 0.000000678 34 1 -0.000000176 -0.000000138 -0.000000170 35 1 -0.000000020 0.000000980 0.000000387 36 1 -0.000000029 0.000000288 0.000000098 37 1 0.000000090 -0.000000486 -0.000000140 38 1 -0.000000029 -0.000001229 -0.000000530 39 1 -0.000000666 -0.000001400 -0.000000971 40 1 -0.000000547 -0.000000643 -0.000000594 41 1 -0.000000319 0.000000077 -0.000000170 42 1 -0.000000089 0.000001106 0.000000398 43 1 0.000000262 0.000001449 0.000000751 44 1 0.000000677 0.000000467 0.000000603 45 1 0.000000536 0.000000062 0.000000342 46 1 -0.000000804 0.000000564 -0.000000258 47 1 -0.000000800 0.000001076 -0.000000049 48 1 -0.000000682 0.000001036 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002169 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 0.000000107 RMS 0.000000021 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= -7.37D-11 DEPred=-6.75D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-8.70713974D-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= 2.88362062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00000 0.00000 1.27260 D6 -0.83468 0.00000 0.00000 0.00000 0.00000 -0.83468 D7 -2.93359 -0.00000 0.00000 0.00000 0.00000 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000012 0.000004 NO Predicted change in Energy=-2.737465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926460 6.673989 2 9 0 -1.988326 10.819610 2.821627 3 9 0 2.368697 9.374727 -0.053920 4 8 0 1.084360 8.418119 4.470998 5 7 0 1.125691 11.198090 5.088918 6 7 0 2.144341 10.918953 5.933745 7 7 0 2.700496 12.625120 4.565936 8 7 0 -0.492537 7.381476 6.490038 9 7 0 3.769644 4.254579 11.989584 10 6 0 3.060427 11.797961 5.581537 11 6 0 1.478409 12.214604 4.284374 12 6 0 -0.101728 10.427986 5.116295 13 6 0 -0.055007 9.191337 4.180185 14 6 0 -1.351359 8.339595 4.374187 15 6 0 -1.369561 7.118391 3.444118 16 6 0 -1.478636 7.879729 5.803598 17 6 0 -2.193955 7.228461 8.034310 18 6 0 -0.874665 7.012504 7.765519 19 6 0 2.985515 4.722272 11.278221 20 6 0 0.120906 6.429461 8.682174 21 6 0 -0.114465 6.371085 10.060131 22 6 0 0.818282 5.809775 10.914035 23 6 0 2.013886 5.301515 10.396974 24 6 0 2.264301 5.361370 9.023446 25 6 0 1.322284 5.921859 8.177758 26 6 0 0.070372 9.649149 2.730454 27 6 0 1.179539 9.294252 1.966893 28 6 0 1.284298 9.733450 0.659016 29 6 0 0.321850 10.524089 0.058196 30 6 0 -0.789951 10.885364 0.808465 31 6 0 -0.892052 10.445695 2.114858 32 1 0 4.019541 11.849472 6.077688 33 1 0 0.822125 12.620296 3.528126 34 1 0 0.911356 7.972166 5.323313 35 1 0 -2.207660 8.975382 4.141056 36 1 0 -2.744230 7.002617 8.934909 37 1 0 -1.027501 6.781869 10.475327 38 1 0 0.628983 5.770645 11.980291 39 1 0 3.191465 4.967055 8.624157 40 1 0 1.510919 5.962849 7.112280 41 1 0 1.954261 8.676512 2.399713 42 1 0 0.442375 10.846407 -0.968793 43 1 0 -1.578164 11.502471 0.394365 44 1 0 -0.929908 11.080878 4.842117 45 1 0 -0.239448 10.104763 6.147350 46 1 0 -0.487760 6.499154 3.616988 47 1 0 -2.260834 6.514980 3.627512 48 1 0 -1.377742 7.428457 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482508 3.870524 5.596293 2.848118 0.000000 6 N 5.978575 5.174368 6.187657 3.085022 1.352515 7 N 7.666083 5.318602 5.658464 4.507746 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375882 9 N 9.341927 12.661172 13.161480 9.004162 10.140119 10 C 7.255821 5.836452 6.173243 4.069579 2.084640 11 C 6.630215 4.012964 5.261018 3.821440 1.343503 12 C 4.118023 2.996351 5.826102 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697667 3.803865 5.594810 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938474 4.278412 17 C 1.718345 6.333301 9.531197 4.985963 5.954271 18 C 2.539999 6.338483 8.788806 4.082572 5.355814 19 C 8.187284 11.551217 12.265530 7.975710 9.148914 20 C 3.984752 7.620255 9.489283 4.755734 6.054825 21 C 4.699586 8.700384 10.838911 6.071732 7.039242 22 C 6.072199 9.922831 11.636525 6.956075 7.941060 23 C 6.758094 10.190827 11.222216 6.759765 7.983354 24 C 6.291534 9.291920 9.925548 5.608988 7.130514 25 C 4.977336 7.977233 8.987647 4.475264 6.117041 26 C 5.273792 2.369921 3.620821 2.360742 3.012519 27 C 6.427625 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836242 3.613972 2.350146 4.948672 5.138931 30 C 6.924442 2.343768 3.605938 4.797342 4.699975 31 C 5.611079 1.356890 4.059933 3.683567 3.671841 32 H 8.044496 6.910644 6.815150 4.792800 3.126712 33 H 6.809624 3.411780 5.075101 4.314634 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278197 6.220960 3.355115 4.117050 36 H 2.453566 7.246588 10.609805 6.048821 6.882581 37 H 4.423287 8.706644 11.363191 6.571851 7.290586 38 H 6.768761 10.780700 12.682202 7.975335 8.786063 39 H 7.115191 9.734063 9.767985 5.796417 7.455946 40 H 4.919351 7.364954 7.983177 3.631346 5.625846 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106265 43 H 7.360816 2.554630 4.506214 5.763783 5.426077 44 H 4.183490 2.295842 6.145155 3.359359 2.073677 45 H 3.538798 3.824919 6.766914 2.721652 2.044321 46 H 4.193414 4.642266 5.468440 2.623608 5.181679 47 H 3.433351 4.387887 6.569905 3.940016 5.961190 48 H 4.592861 3.471639 4.882131 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433773 0.000000 9 N 9.150337 11.239199 7.628150 0.000000 10 C 1.317543 1.358377 5.740581 9.923139 0.000000 11 C 2.200591 1.319582 5.666454 11.312913 2.087823 12 C 2.440102 3.603158 3.364688 10.017014 3.477428 13 C 3.301025 4.419556 2.966892 9.999312 4.297000 14 C 4.615759 5.900850 2.476367 10.045212 5.734270 15 C 5.743694 6.938869 3.180568 10.374865 6.789089 16 C 4.730728 6.443267 1.300711 8.885526 6.000413 17 C 6.070661 8.069027 2.302828 7.749366 7.382748 18 C 5.265941 7.383804 1.381671 6.857002 6.569271 19 C 8.226169 10.372609 6.488059 1.157424 9.084228 20 C 5.639476 7.872985 2.467409 5.383526 6.861161 21 C 6.543116 8.787670 3.729531 4.825835 7.719374 22 C 7.257095 9.502107 4.874448 3.505135 8.325932 23 C 7.175865 9.386567 5.086506 2.591364 8.153987 24 C 6.359824 8.533564 4.254308 3.505570 7.342360 25 C 5.539162 7.738116 2.876188 4.826946 6.655079 26 C 4.021794 4.375266 4.426475 11.336555 4.656877 27 C 4.393906 4.490325 5.187811 11.513526 4.782463 28 C 5.474290 5.062746 6.533738 12.828746 5.625660 29 C 6.164371 5.512895 7.204709 13.912299 6.295225 30 C 5.905904 5.415585 6.681763 13.775871 6.200037 31 C 4.901791 4.864574 5.356421 12.552750 5.428497 32 H 2.098323 2.151024 6.363322 9.627843 1.081073 33 H 3.229524 2.146008 6.160072 12.258440 3.146860 34 H 3.252143 5.042284 1.918613 8.150425 4.395668 35 H 5.092260 6.131159 3.316609 10.936797 6.147738 36 H 6.945704 8.963565 3.345303 7.701513 8.242237 37 H 6.913900 9.108372 4.065494 5.629633 8.113046 38 H 8.084684 10.307651 5.830563 3.487448 9.120555 39 H 6.615125 8.680793 4.894462 3.488268 7.479037 40 H 5.133531 7.230824 2.532493 5.639868 6.228378 41 H 4.189756 4.565183 4.939098 10.715163 4.592499 42 H 7.109640 6.236678 8.277316 14.914504 7.118039 43 H 6.699423 6.080236 7.437635 14.682646 6.964954 44 H 3.266325 3.954844 4.073391 10.943968 4.121131 45 H 2.528040 4.182863 2.756407 9.188535 3.751832 46 H 5.641803 6.970864 3.005483 9.657327 6.672814 47 H 6.642233 7.926491 3.474441 10.554635 7.748802 48 H 6.090223 6.952532 4.187047 11.338846 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976890 2.526361 1.506948 2.481668 17 C 7.239468 4.809282 4.825169 3.916770 4.664933 18 C 6.687089 4.391052 4.274782 3.672811 4.350935 19 C 10.359551 8.947378 8.921851 8.919596 9.277998 20 C 7.392654 5.362207 5.284582 4.937098 5.489385 21 C 8.369189 6.395321 6.521589 6.142874 6.775350 22 C 9.241754 7.469143 7.585666 7.340092 7.892959 23 C 9.243452 7.657813 7.619678 7.538486 7.942982 24 C 8.369184 6.821621 6.595832 6.599881 6.886289 25 C 7.401449 5.630768 5.344811 5.240321 5.575399 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740120 3.584094 2.536407 3.621033 3.662578 28 C 4.397388 4.719193 3.806082 4.763614 4.651698 29 C 4.696388 5.076713 4.348454 5.118537 5.091573 30 C 4.358243 4.386370 3.844265 4.417069 4.633864 31 C 3.668095 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638352 7.639453 33 H 1.080373 2.860420 3.598931 4.874859 5.922964 34 H 4.404455 2.664629 1.930538 2.481073 3.076181 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162288 5.770423 5.884709 4.952553 5.661440 37 H 8.609418 6.547553 6.810292 6.305180 7.047563 38 H 10.073394 8.327017 8.544626 8.268862 8.869997 39 H 8.619469 7.278185 6.937796 7.076264 7.229385 40 H 6.861672 5.149955 4.633836 4.619384 4.804982 41 H 4.036889 3.830739 2.733548 3.865124 3.816584 42 H 5.526400 6.123677 5.431264 6.168389 6.054337 43 H 4.998194 5.062707 4.689753 5.088635 5.344592 44 H 2.719632 1.089644 2.184942 2.812689 4.224808 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761672 10.287687 6.766973 27 C 4.877199 7.243031 6.561264 10.529263 7.377177 28 C 6.126729 8.530426 7.909933 11.864803 8.754478 29 C 6.576019 8.989373 8.553695 12.909112 9.548789 30 C 5.870220 8.219307 7.962840 12.722171 9.092856 31 C 4.531563 6.861884 6.611888 11.478690 7.764397 32 H 6.787042 7.986842 7.085074 8.883228 7.166535 33 H 5.739708 7.646850 7.230623 11.274884 8.085936 34 H 2.439525 4.188742 3.174144 7.094003 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784775 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289961 9.773812 6.919519 42 H 7.639158 10.054632 9.629206 13.927022 10.618565 43 H 6.511065 8.775826 8.659597 13.610900 9.864586 44 H 3.387168 5.160332 5.010089 9.858288 6.122576 45 H 2.569927 3.956492 3.547398 8.105396 4.479178 46 H 2.769311 4.791213 4.198039 8.597409 5.102102 47 H 2.685093 4.464683 4.392277 9.448351 5.588346 48 H 3.436944 5.698709 5.407163 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070346 9.025226 7.924652 6.718117 27 C 8.701716 9.608509 9.365060 8.151024 7.068823 28 C 10.081815 10.989896 10.723906 9.488897 8.429777 29 C 10.838659 11.845694 11.705922 10.526276 9.386622 30 C 10.316411 11.422372 11.444666 10.359965 9.132601 31 C 8.962949 10.091705 10.173520 9.140104 7.882076 32 H 7.934896 8.373545 8.096581 7.338516 6.842666 33 H 9.088285 10.046634 10.107716 9.217939 8.169350 34 H 5.104235 5.995062 5.838663 4.726277 3.538428 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929271 4.246329 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680457 7.413509 6.432209 42 H 11.915358 12.911645 12.743474 11.543391 10.425201 43 H 11.040859 12.198902 12.304750 11.266707 10.006849 44 H 7.076353 8.228541 8.539520 7.771695 6.543267 45 H 5.409790 6.502846 6.797648 6.086088 4.904921 46 H 6.455219 7.444991 7.325352 6.172372 4.940663 47 H 6.782787 7.941769 8.097614 7.136089 5.821965 48 H 7.837324 8.942436 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625063 5.611898 6.428150 7.187757 7.198988 33 H 3.166880 3.691580 4.096251 4.084700 3.606291 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046450 4.094398 36 H 7.308993 8.318702 9.600879 10.029838 9.215965 37 H 8.331247 9.142020 10.507911 11.150855 10.504443 38 H 10.045613 10.629537 12.012682 12.838455 12.368647 39 H 8.148556 8.190948 9.476247 10.606178 10.581261 40 H 5.904607 6.138653 7.477527 8.484038 8.322454 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649010 4.727627 5.433284 5.217083 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194785 3.927235 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465165 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026271 4.983550 0.000000 35 H 2.828095 7.126638 4.779192 3.483164 0.000000 36 H 7.861198 8.797972 8.573826 5.229432 5.211596 37 H 9.129041 8.395978 9.261314 5.631981 6.806413 38 H 11.022541 9.126267 10.880906 7.017249 8.931433 39 H 9.437244 7.384977 9.495019 5.012500 8.081795 40 H 7.130526 6.481967 7.592246 2.756308 5.633059 41 H 3.363428 5.278310 4.255406 3.182953 4.521414 42 H 3.383810 7.965874 4.849039 6.933383 6.052601 43 H 2.132516 7.984664 4.102606 6.554029 4.562909 44 H 2.800506 5.158916 2.676938 3.644983 2.560713 45 H 4.099160 4.603026 3.783540 2.559562 3.028956 46 H 4.242055 7.415977 6.260357 2.653080 3.060131 47 H 4.428567 8.596702 6.840277 3.880969 2.513987 48 H 3.069158 7.887766 5.750827 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098906 7.350812 5.456080 42 H 11.091099 12.233106 13.909600 11.582269 9.502351 43 H 9.723646 11.145093 13.113314 11.540818 9.239060 44 H 6.055982 7.086893 9.032289 8.286638 6.107823 45 H 4.864949 5.513078 7.318604 6.655958 4.598948 46 H 5.798742 6.885351 8.468924 6.399669 4.061946 47 H 5.351628 6.963110 8.869836 7.555799 5.164744 48 H 6.691866 8.110828 9.929625 8.105701 5.719941 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490862 6.386951 6.050410 4.763259 4.411893 47 H 4.893541 6.869834 5.982838 4.908570 4.829298 48 H 3.558074 5.131262 4.544439 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452930173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 6.02D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1364 732. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000104 0.000000709 0.000000292 2 9 0.000000364 0.000001154 0.000000688 3 9 -0.000000414 0.000000372 -0.000000086 4 8 -0.000000111 -0.000000028 -0.000000150 5 7 0.000000668 -0.000000107 0.000000329 6 7 0.000000890 -0.000000647 0.000000361 7 7 0.000000990 -0.000000625 0.000000457 8 7 -0.000000210 0.000000115 -0.000000074 9 7 -0.000000511 -0.000002104 -0.000001198 10 6 0.000000968 -0.000000772 0.000000188 11 6 0.000001043 -0.000000018 0.000000440 12 6 0.000000451 0.000000153 0.000000384 13 6 -0.000000008 0.000000278 0.000000187 14 6 -0.000000172 0.000000726 0.000000141 15 6 -0.000000661 0.000000852 -0.000000036 16 6 -0.000000038 0.000000432 0.000000171 17 6 -0.000000065 0.000000229 0.000000059 18 6 -0.000000144 -0.000000025 -0.000000172 19 6 -0.000000266 -0.000001905 -0.000000856 20 6 -0.000000236 -0.000000517 -0.000000333 21 6 -0.000000103 -0.000000700 -0.000000365 22 6 -0.000000261 -0.000001082 -0.000000516 23 6 -0.000000368 -0.000001338 -0.000000813 24 6 -0.000000466 -0.000001151 -0.000000874 25 6 -0.000000476 -0.000000724 -0.000000578 26 6 0.000000019 0.000000569 0.000000249 27 6 -0.000000146 0.000000346 -0.000000003 28 6 -0.000000251 0.000000593 0.000000076 29 6 -0.000000042 0.000000946 0.000000380 30 6 0.000000160 0.000001151 0.000000540 31 6 0.000000100 0.000000995 0.000000447 32 1 0.000001019 -0.000001201 0.000000144 33 1 0.000000971 0.000000182 0.000000695 34 1 -0.000000198 -0.000000166 -0.000000123 35 1 -0.000000024 0.000000982 0.000000379 36 1 -0.000000042 0.000000267 0.000000086 37 1 0.000000083 -0.000000533 -0.000000150 38 1 -0.000000036 -0.000001275 -0.000000504 39 1 -0.000000627 -0.000001357 -0.000000957 40 1 -0.000000529 -0.000000609 -0.000000582 41 1 -0.000000321 0.000000052 -0.000000161 42 1 -0.000000086 0.000001103 0.000000405 43 1 0.000000275 0.000001458 0.000000763 44 1 0.000000660 0.000000492 0.000000596 45 1 0.000000541 0.000000034 0.000000368 46 1 -0.000000800 0.000000564 -0.000000255 47 1 -0.000000800 0.000001082 -0.000000044 48 1 -0.000000683 0.000001045 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 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 0.000000371 RMS 0.000000070 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= 8.91D-11 DEPred=-2.74D-12 R=-3.26D+01 Trust test=-3.26D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.21357477D-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= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -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 0.000280 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.961374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978217 7.926401 6.673968 2 9 0 -1.988317 10.819638 2.821645 3 9 0 2.368668 9.374710 -0.053936 4 8 0 1.084349 8.418101 4.470987 5 7 0 1.125717 11.198066 5.088922 6 7 0 2.144364 10.918914 5.933748 7 7 0 2.700545 12.625068 4.565932 8 7 0 -0.492540 7.381488 6.490040 9 7 0 3.769665 4.254660 11.989608 10 6 0 3.060464 11.797906 5.581535 11 6 0 1.478450 12.214571 4.284374 12 6 0 -0.101713 10.427979 5.116299 13 6 0 -0.055011 9.191333 4.180184 14 6 0 -1.351370 8.339604 4.374188 15 6 0 -1.369594 7.118409 3.444108 16 6 0 -1.478644 7.879724 5.803595 17 6 0 -2.193974 7.228404 8.034289 18 6 0 -0.874674 7.012489 7.765512 19 6 0 2.985531 4.722336 11.278240 20 6 0 0.120903 6.429463 8.682173 21 6 0 -0.114498 6.371037 10.060123 22 6 0 0.818255 5.809746 10.914033 23 6 0 2.013895 5.301558 10.396986 24 6 0 2.264340 5.361463 9.023465 25 6 0 1.322316 5.921932 8.177771 26 6 0 0.070365 9.649150 2.730454 27 6 0 1.179523 9.294242 1.966885 28 6 0 1.284280 9.733445 0.659009 29 6 0 0.321838 10.524100 0.058198 30 6 0 -0.789953 10.885386 0.808476 31 6 0 -0.892052 10.445712 2.114868 32 1 0 4.019579 11.849402 6.077684 33 1 0 0.822172 12.620271 3.528125 34 1 0 0.911350 7.972157 5.323307 35 1 0 -2.207666 8.975402 4.141070 36 1 0 -2.744254 7.002534 8.934878 37 1 0 -1.027563 6.781766 10.475309 38 1 0 0.628932 5.770577 11.980283 39 1 0 3.191531 4.967203 8.624186 40 1 0 1.510974 5.962959 7.112299 41 1 0 1.954239 8.676489 2.399697 42 1 0 0.442362 10.846421 -0.968789 43 1 0 -1.578160 11.502507 0.394384 44 1 0 -0.929885 11.080883 4.842127 45 1 0 -0.239434 10.104753 6.147353 46 1 0 -0.487798 6.499161 3.616965 47 1 0 -2.260872 6.515005 3.627505 48 1 0 -1.377781 7.428484 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918447 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482557 3.870524 5.596297 2.848115 0.000000 6 N 5.978620 5.174368 6.187668 3.085023 1.352516 7 N 7.666134 5.318603 5.658458 4.507734 2.188592 8 N 2.551342 5.245507 7.415057 2.763643 4.375860 9 N 9.341927 12.661154 13.161483 9.004156 10.140059 10 C 7.255869 5.836453 6.173248 4.069573 2.084640 11 C 6.630267 4.012965 5.261010 3.821429 1.343503 12 C 4.118070 2.996349 5.826104 2.421318 1.449264 13 C 4.045262 2.869613 4.882174 1.407336 2.499380 14 C 2.847166 2.994438 5.875237 2.438906 3.849365 15 C 3.697636 3.803864 5.594802 2.960662 5.057231 16 C 1.734487 4.218399 7.165715 2.938475 4.278416 17 C 1.718345 6.333318 9.531197 4.985971 5.954305 18 C 2.539999 6.338486 8.788807 4.082575 5.355815 19 C 8.187285 11.551201 12.265533 7.975705 9.148860 20 C 3.984752 7.620251 9.489285 4.755734 6.054806 21 C 4.699584 8.700392 10.838928 6.071750 7.039260 22 C 6.072197 9.922833 11.636541 6.956089 7.941060 23 C 6.758095 10.190815 11.222219 6.759761 7.983308 24 C 6.291537 9.291896 9.925535 5.608963 7.130429 25 C 4.977339 7.977212 8.987632 4.475237 6.116963 26 C 5.273805 2.369921 3.620821 2.360742 3.012520 27 C 6.427630 3.618378 2.346115 2.654658 3.657125 28 C 7.590390 4.070221 1.346432 4.037484 4.668446 29 C 7.836250 3.613973 2.350146 4.948672 5.138933 30 C 6.924456 2.343768 3.605938 4.797342 4.699976 31 C 5.611097 1.356890 4.059933 3.683567 3.671842 32 H 8.044541 6.910645 6.815158 4.792794 3.126712 33 H 6.809677 3.411780 5.075084 4.314621 2.133282 34 H 4.117658 4.772266 5.745056 0.977366 3.241508 35 H 2.847758 2.278201 6.220961 3.355115 4.117049 36 H 2.453565 7.246609 10.609805 6.048831 6.882625 37 H 4.423283 8.706666 11.363219 6.571884 7.290643 38 H 6.768758 10.780708 12.682227 7.975358 8.786085 39 H 7.115194 9.734028 9.767959 5.796377 7.455825 40 H 4.919357 7.364922 7.983145 3.631289 5.625728 41 H 6.569714 4.507202 2.584488 2.261352 3.778456 42 H 8.867842 4.502923 2.591051 5.991665 6.106267 43 H 7.360833 2.554630 4.506214 5.763783 5.426077 44 H 4.183547 2.295839 6.145154 3.359359 2.073677 45 H 3.538851 3.824916 6.766916 2.721654 2.044321 46 H 4.193384 4.642264 5.468427 2.623610 5.181678 47 H 3.433301 4.387888 6.569898 3.940018 5.961189 48 H 4.592833 3.471634 4.882126 3.367363 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447034 6.433748 0.000000 9 N 9.150264 11.239115 7.628151 0.000000 10 C 1.317543 1.358377 5.740555 9.923050 0.000000 11 C 2.200591 1.319583 5.666432 11.312845 2.087823 12 C 2.440102 3.603158 3.364672 10.016976 3.477428 13 C 3.301026 4.419550 2.966885 9.999299 4.296998 14 C 4.615758 5.900846 2.476369 10.045217 5.734267 15 C 5.743696 6.938862 3.180587 10.374902 6.789087 16 C 4.730730 6.443269 1.300710 8.885527 6.000414 17 C 6.070693 8.069064 2.302828 7.749367 7.382782 18 C 5.265938 7.383803 1.381671 6.857002 6.569268 19 C 8.226101 10.372534 6.488060 1.157424 9.084148 20 C 5.639451 7.872960 2.467410 5.383527 6.861134 21 C 6.543135 8.787690 3.729533 4.825835 7.719394 22 C 7.257093 9.502105 4.874451 3.505135 8.325929 23 C 7.175807 9.386505 5.086507 2.591364 8.153920 24 C 6.359717 8.533453 4.254307 3.505570 7.342240 25 C 5.539065 7.738018 2.876186 4.826946 6.654974 26 C 4.021799 4.375261 4.426471 11.336546 4.656877 27 C 4.393915 4.490318 5.187809 11.513523 4.782465 28 C 5.474299 5.062740 6.533736 12.828745 5.625663 29 C 6.164378 5.512891 7.204708 13.912294 6.295228 30 C 5.905908 5.415583 6.681761 13.775861 6.200040 31 C 4.901794 4.864572 5.356418 12.552737 5.428498 32 H 2.098323 2.151024 6.363294 9.627741 1.081073 33 H 3.229524 2.146008 6.160053 12.258378 3.146860 34 H 3.252128 5.042262 1.918610 8.150418 4.395648 35 H 5.092258 6.131158 3.316607 10.936793 6.147736 36 H 6.945747 8.963615 3.345303 7.701514 8.242284 37 H 6.913963 9.108441 4.065499 5.629632 8.113116 38 H 8.084708 10.307678 5.830567 3.487447 9.120583 39 H 6.614974 8.680632 4.894460 3.488269 7.478864 40 H 5.133386 7.230681 2.532489 5.639868 6.228223 41 H 4.189766 4.565175 4.939096 10.715164 4.592501 42 H 7.109648 6.236675 8.277315 14.914500 7.118042 43 H 6.699426 6.080236 7.437633 14.682633 6.964957 44 H 3.266324 3.954846 4.073379 10.943928 4.121132 45 H 2.528039 4.182865 2.756387 9.188493 3.751833 46 H 5.641806 6.970853 3.005509 9.657376 6.672810 47 H 6.642234 7.926485 3.474463 10.554681 7.748799 48 H 6.090227 6.952525 4.187064 11.338884 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799096 2.544343 1.563210 0.000000 15 C 5.898158 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976898 2.526364 1.506948 2.481667 17 C 7.239504 4.809314 4.825181 3.916769 4.664918 18 C 6.687090 4.391056 4.274785 3.672812 4.350942 19 C 10.359490 8.947343 8.921840 8.919600 9.278033 20 C 7.392634 5.362196 5.284579 4.937100 5.489403 21 C 8.369208 6.395337 6.521602 6.142879 6.775358 22 C 9.241754 7.469145 7.585673 7.340097 7.892975 23 C 9.243402 7.657783 7.619668 7.538490 7.943013 24 C 8.369091 6.821563 6.595806 6.599883 6.886331 25 C 7.401367 5.630713 5.344784 5.240323 5.575437 26 C 3.313420 2.515640 1.525462 2.537342 2.997905 27 C 3.740111 3.584095 2.536407 3.621031 3.662572 28 C 4.397381 4.719194 3.806082 4.763612 4.651692 29 C 4.696381 5.076713 4.348454 5.118537 5.091568 30 C 4.358239 4.386369 3.844265 4.417069 4.633860 31 C 3.668092 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221889 6.638349 7.639451 33 H 1.080373 2.860420 3.598923 4.874856 5.922954 34 H 4.404436 2.664621 1.930537 2.481077 3.076195 35 H 4.909195 2.737899 2.163811 1.091708 2.153264 36 H 8.162337 5.770463 5.884724 4.952552 5.661419 37 H 8.609480 6.547599 6.810321 6.305187 7.047560 38 H 10.073419 8.327035 8.544642 8.268868 8.870008 39 H 8.619336 7.278104 6.937756 7.076265 7.229437 40 H 6.861550 5.149871 4.633789 4.619384 4.805035 41 H 4.036880 3.830742 2.733548 3.865121 3.816579 42 H 5.526394 6.123677 5.431264 6.168389 6.054332 43 H 4.998191 5.062705 4.689753 5.088637 5.344589 44 H 2.719635 1.089644 2.184943 2.812691 4.224808 45 H 3.297446 1.089273 2.176718 2.737931 4.183664 46 H 6.080910 4.222875 2.784297 2.169418 1.091289 47 H 6.848288 4.710609 3.511980 2.171149 1.091836 48 H 5.884172 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452063 2.418972 25 C 4.161135 3.753898 2.487174 3.717287 1.398358 26 C 3.869690 6.254431 5.761675 10.287679 6.766971 27 C 4.877198 7.243035 6.561265 10.529260 7.377177 28 C 6.126728 8.530430 7.909935 11.864802 8.754479 29 C 6.576021 8.989379 8.553697 12.909107 9.548789 30 C 5.870223 8.219317 7.962843 12.722163 9.092855 31 C 4.531566 6.861896 6.611891 11.478679 7.764395 32 H 6.787042 7.986875 7.085069 8.883136 7.166504 33 H 5.739713 7.646887 7.230626 11.274829 8.085919 34 H 2.439527 4.188750 3.174147 7.093997 3.779774 35 H 2.120371 4.267241 4.332030 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784774 4.022195 2.686916 4.590047 2.148123 41 H 4.899597 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054638 9.629208 13.927019 10.618566 43 H 6.511069 8.775838 8.659600 13.610889 9.864585 44 H 3.387179 5.160370 5.010096 9.858253 6.122566 45 H 2.569935 3.956531 3.547403 8.105357 4.479164 46 H 2.769311 4.791198 4.198049 8.597456 5.102128 47 H 2.685089 4.464656 4.392281 9.448394 5.588366 48 H 3.436943 5.698695 5.407169 10.257789 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070355 9.025219 7.924631 6.718096 27 C 8.701731 9.608522 9.365058 8.151006 7.068803 28 C 10.081831 10.989909 10.723906 9.488881 8.429761 29 C 10.838672 11.845704 11.705919 10.526259 9.386606 30 C 10.316422 11.422379 11.444659 10.359945 9.132583 31 C 8.962960 10.091711 10.173511 9.140082 7.882056 32 H 7.934916 8.373541 8.096505 7.338381 6.842551 33 H 9.088304 10.046636 10.107671 9.217857 8.169278 34 H 5.104251 5.995073 5.838658 4.726254 3.538401 35 H 6.797004 8.065396 8.393760 7.543021 6.170852 36 H 2.929263 4.246324 5.260329 5.271335 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388148 2.140540 1.082823 41 H 8.262985 9.055529 8.680458 7.413492 6.432189 42 H 11.915371 12.911656 12.743472 11.543375 10.425185 43 H 11.040869 12.198907 12.304742 11.266687 10.006832 44 H 7.076368 8.228543 8.539491 7.771642 6.543219 45 H 5.409807 6.502847 6.797614 6.086025 4.904860 46 H 6.455235 7.445016 7.325394 6.172427 4.940714 47 H 6.782789 7.941782 8.097651 7.136146 5.822018 48 H 7.837334 8.942454 8.944983 7.838098 6.554936 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611901 6.428155 7.187762 7.198992 33 H 3.166868 3.691564 4.096235 4.084686 3.606281 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762824 4.037547 4.989294 5.046454 4.094402 36 H 7.309004 8.318707 9.600883 10.029845 9.215978 37 H 8.331274 9.142048 10.507938 11.150881 10.504467 38 H 10.045630 10.629559 12.012704 12.838473 12.368662 39 H 8.148521 8.190916 9.476218 10.606149 10.581230 40 H 5.904568 6.138615 7.477493 8.484007 8.322424 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988573 4.921036 4.976223 4.040810 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319620 3.649000 4.727616 5.433274 5.217076 47 H 4.007771 4.724207 5.633686 5.956776 5.404698 48 H 2.671906 3.194781 3.927230 4.236240 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108789 4.161478 0.000000 34 H 4.434502 5.026251 4.983532 0.000000 35 H 2.828099 7.126635 4.779193 3.483166 0.000000 36 H 7.861213 8.798018 8.573875 5.229441 5.211596 37 H 9.129066 8.396051 9.261373 5.632010 6.806414 38 H 11.022554 9.126296 10.880930 7.017268 8.931432 39 H 9.437210 7.384781 9.494901 5.012463 8.081790 40 H 7.130493 6.481800 7.592137 2.756251 5.633054 41 H 3.363428 5.278314 4.255390 3.182954 4.521413 42 H 3.383810 7.965880 4.849025 6.933385 6.052605 43 H 2.132516 7.984668 4.102600 6.554029 4.562914 44 H 2.800503 5.158916 2.676942 3.644977 2.560714 45 H 4.099159 4.603026 3.783543 2.559554 3.028950 46 H 4.242049 7.415973 6.260343 2.653099 3.060131 47 H 4.428566 8.596699 6.840271 3.880982 2.513987 48 H 3.069153 7.887766 5.750814 3.754162 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708567 2.455897 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814569 10.098931 7.350780 5.456038 42 H 11.091105 12.233131 13.909619 11.582242 9.502322 43 H 9.723660 11.145115 13.113327 11.540788 9.239032 44 H 6.056028 7.086938 9.032305 8.286563 6.107751 45 H 4.864995 5.513129 7.318621 6.655873 4.598859 46 H 5.798722 6.885354 8.468944 6.399736 4.062014 47 H 5.351593 6.963091 8.869839 7.555873 5.164820 48 H 6.691847 8.110826 9.929638 8.105752 5.719988 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975349 4.514471 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490851 6.386941 6.050403 4.763260 4.411897 47 H 4.893535 6.869830 5.982837 4.908572 4.829299 48 H 3.558072 5.131256 4.544433 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457424234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000014 -0.000021 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2361 2244. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 0.000000098 0.000000778 0.000000278 2 9 0.000000352 0.000001112 0.000000697 3 9 -0.000000429 0.000000401 -0.000000074 4 8 -0.000000198 -0.000000040 -0.000000050 5 7 0.000000774 -0.000000116 0.000000260 6 7 0.000000788 -0.000000689 0.000000140 7 7 0.000000936 -0.000000502 0.000000339 8 7 -0.000000169 -0.000000051 -0.000000070 9 7 -0.000000466 -0.000002181 -0.000001165 10 6 0.000000970 -0.000000835 0.000000431 11 6 0.000000988 -0.000000046 0.000000574 12 6 0.000000425 0.000000140 0.000000403 13 6 0.000000185 0.000000370 0.000000189 14 6 -0.000000210 0.000000616 0.000000205 15 6 -0.000000625 0.000000862 -0.000000062 16 6 -0.000000402 0.000000569 -0.000000021 17 6 -0.000000090 0.000000357 0.000000095 18 6 -0.000000177 -0.000000104 -0.000000114 19 6 -0.000000424 -0.000001771 -0.000000982 20 6 -0.000000208 -0.000000497 -0.000000317 21 6 -0.000000075 -0.000000673 -0.000000333 22 6 -0.000000117 -0.000001094 -0.000000525 23 6 -0.000000376 -0.000001365 -0.000000766 24 6 -0.000000505 -0.000001221 -0.000000796 25 6 -0.000000397 -0.000000785 -0.000000582 26 6 -0.000000076 0.000000567 0.000000209 27 6 -0.000000199 0.000000395 0.000000039 28 6 -0.000000132 0.000000553 0.000000087 29 6 -0.000000107 0.000000965 0.000000347 30 6 0.000000137 0.000001145 0.000000561 31 6 0.000000210 0.000000928 0.000000500 32 1 0.000001070 -0.000001165 0.000000160 33 1 0.000000985 0.000000165 0.000000696 34 1 -0.000000154 -0.000000113 -0.000000215 35 1 -0.000000025 0.000000971 0.000000378 36 1 -0.000000014 0.000000300 0.000000090 37 1 0.000000111 -0.000000471 -0.000000146 38 1 -0.000000009 -0.000001218 -0.000000523 39 1 -0.000000671 -0.000001426 -0.000000966 40 1 -0.000000566 -0.000000662 -0.000000584 41 1 -0.000000316 0.000000089 -0.000000161 42 1 -0.000000083 0.000001107 0.000000394 43 1 0.000000260 0.000001442 0.000000751 44 1 0.000000682 0.000000467 0.000000603 45 1 0.000000546 0.000000058 0.000000342 46 1 -0.000000814 0.000000560 -0.000000270 47 1 -0.000000798 0.000001074 -0.000000056 48 1 -0.000000680 0.000001035 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002181 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 0.000000348 RMS 0.000000065 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.96D-11 DEPred=-3.96D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.02960727D-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= 2.88362057D-03 Quartic linear search produced a step of -0.67629. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 -0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 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D28 0.01306 -0.00000 -0.00000 0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D30 0.92808 0.00000 0.00000 0.00000 0.00001 0.92809 D31 3.04305 0.00000 0.00000 0.00000 0.00000 3.04306 D32 -1.12152 -0.00000 0.00000 0.00000 0.00000 -1.12152 D33 3.05366 0.00000 0.00000 0.00000 0.00001 3.05367 D34 -1.11455 0.00000 0.00000 0.00000 0.00000 -1.11455 D35 1.00406 0.00000 0.00000 0.00000 0.00000 1.00406 D36 -1.13926 -0.00000 0.00000 0.00000 0.00001 -1.13926 D37 0.97571 0.00000 0.00000 0.00000 0.00000 0.97571 D38 3.09432 -0.00000 0.00000 0.00000 0.00000 3.09432 D39 -1.05559 -0.00000 0.00000 0.00000 0.00001 -1.05559 D40 1.07429 0.00000 0.00000 0.00000 0.00001 1.07429 D41 3.13974 -0.00000 0.00000 0.00000 0.00001 3.13975 D42 3.11829 -0.00000 0.00000 0.00000 0.00001 3.11829 D43 -1.03502 0.00000 0.00000 0.00000 0.00001 -1.03501 D44 1.03044 -0.00000 0.00000 0.00000 0.00001 1.03045 D45 1.00805 -0.00000 0.00000 0.00000 0.00001 1.00805 D46 3.13793 0.00000 0.00000 0.00000 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-3.12683 0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13826 -0.00000 0.00000 -0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000034 0.000004 NO Predicted change in Energy=-3.081553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926451 6.673986 2 9 0 -1.988321 10.819620 2.821634 3 9 0 2.368686 9.374718 -0.053926 4 8 0 1.084359 8.418116 4.470997 5 7 0 1.125699 11.198087 5.088916 6 7 0 2.144352 10.918946 5.933738 7 7 0 2.700505 12.625113 4.565927 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769646 4.254594 11.989591 10 6 0 3.060439 11.797952 5.581526 11 6 0 1.478416 12.214600 4.284371 12 6 0 -0.101722 10.427986 5.116296 13 6 0 -0.055007 9.191337 4.180186 14 6 0 -1.351360 8.339598 4.374189 15 6 0 -1.369565 7.118395 3.444119 16 6 0 -1.478637 7.879730 5.803599 17 6 0 -2.193960 7.228449 8.034306 18 6 0 -0.874667 7.012501 7.765519 19 6 0 2.985516 4.722283 11.278227 20 6 0 0.120904 6.429460 8.682175 21 6 0 -0.114478 6.371064 10.060130 22 6 0 0.818270 5.809757 10.914035 23 6 0 2.013886 5.301522 10.396978 24 6 0 2.264312 5.361398 9.023452 25 6 0 1.322294 5.921882 8.177764 26 6 0 0.070370 9.649150 2.730455 27 6 0 1.179534 9.294248 1.966891 28 6 0 1.284292 9.733446 0.659014 29 6 0 0.321845 10.524090 0.058196 30 6 0 -0.789952 10.885369 0.808468 31 6 0 -0.892051 10.445700 2.114862 32 1 0 4.019555 11.849460 6.077673 33 1 0 0.822130 12.620295 3.528126 34 1 0 0.911355 7.972164 5.323312 35 1 0 -2.207660 8.975386 4.141059 36 1 0 -2.744237 7.002600 8.934902 37 1 0 -1.027524 6.781828 10.475322 38 1 0 0.628961 5.770611 11.980289 39 1 0 3.191485 4.967101 8.624167 40 1 0 1.510938 5.962887 7.112288 41 1 0 1.954254 8.676504 2.399708 42 1 0 0.442370 10.846407 -0.968793 43 1 0 -1.578162 11.502481 0.394371 44 1 0 -0.929902 11.080880 4.842122 45 1 0 -0.239440 10.104763 6.147352 46 1 0 -0.487765 6.499156 3.616989 47 1 0 -2.260840 6.514986 3.627513 48 1 0 -1.377745 7.428461 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918425 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482520 3.870520 5.596295 2.848118 0.000000 6 N 5.978589 5.174364 6.187656 3.085021 1.352516 7 N 7.666096 5.318596 5.658464 4.507745 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375881 9 N 9.341927 12.661169 13.161484 9.004162 10.140112 10 C 7.255836 5.836447 6.173241 4.069578 2.084640 11 C 6.630227 4.012958 5.261020 3.821440 1.343503 12 C 4.118033 2.996350 5.826104 2.421317 1.449264 13 C 4.045248 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875238 2.438906 3.849366 15 C 3.697661 3.803869 5.594804 2.960657 5.057231 16 C 1.734487 4.218394 7.165716 2.938475 4.278414 17 C 1.718345 6.333305 9.531197 4.985966 5.954283 18 C 2.539999 6.338484 8.788807 4.082574 5.355819 19 C 8.187285 11.551214 12.265534 7.975711 9.148908 20 C 3.984752 7.620255 9.489285 4.755736 6.054827 21 C 4.699585 8.700389 10.838919 6.071741 7.039258 22 C 6.072198 9.922834 11.636533 6.956082 7.941072 23 C 6.758094 10.190825 11.222219 6.759766 7.983350 24 C 6.291536 9.291913 9.925544 5.608981 7.130495 25 C 4.977337 7.977226 8.987643 4.475256 6.117023 26 C 5.273795 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668443 29 C 7.836243 3.613972 2.350146 4.948673 5.138930 30 C 6.924444 2.343768 3.605938 4.797342 4.699972 31 C 5.611082 1.356890 4.059933 3.683567 3.671839 32 H 8.044511 6.910639 6.815146 4.792797 3.126712 33 H 6.809633 3.411773 5.075106 4.314635 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241522 35 H 2.847756 2.278199 6.220957 3.355115 4.117052 36 H 2.453565 7.246593 10.609805 6.048825 6.882596 37 H 4.423285 8.706655 11.363203 6.571865 7.290616 38 H 6.768760 10.780706 12.682214 7.975346 8.786083 39 H 7.115193 9.734052 9.767977 5.796405 7.455914 40 H 4.919354 7.364943 7.983166 3.631327 5.625812 41 H 6.569713 4.507202 2.584488 2.261353 3.778455 42 H 8.867836 4.502923 2.591051 5.991666 6.106264 43 H 7.360819 2.554630 4.506214 5.763784 5.426073 44 H 4.183501 2.295840 6.145157 3.359359 2.073677 45 H 3.538812 3.824919 6.766915 2.721652 2.044321 46 H 4.193407 4.642270 5.468436 2.623606 5.181678 47 H 3.433342 4.387891 6.569899 3.940015 5.961189 48 H 4.592856 3.471644 4.882124 3.367356 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447059 6.433772 0.000000 9 N 9.150329 11.239192 7.628150 0.000000 10 C 1.317543 1.358377 5.740581 9.923131 0.000000 11 C 2.200591 1.319582 5.666453 11.312906 2.087823 12 C 2.440103 3.603158 3.364686 10.017007 3.477428 13 C 3.301024 4.419554 2.966891 9.999310 4.296999 14 C 4.615760 5.900849 2.476367 10.045213 5.734270 15 C 5.743693 6.938867 3.180570 10.374870 6.789087 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070676 8.069041 2.302828 7.749367 7.382764 18 C 5.265949 7.383810 1.381671 6.857002 6.569279 19 C 8.226163 10.372604 6.488059 1.157424 9.084223 20 C 5.639480 7.872989 2.467409 5.383526 6.861166 21 C 6.543138 8.787691 3.729532 4.825835 7.719398 22 C 7.257111 9.502124 4.874449 3.505135 8.325951 23 C 7.175862 9.386564 5.086506 2.591364 8.153984 24 C 6.359801 8.533543 4.254307 3.505570 7.342337 25 C 5.539141 7.738096 2.876186 4.826946 6.655058 26 C 4.021792 4.375263 4.426475 11.336555 4.656873 27 C 4.393905 4.490324 5.187811 11.513527 4.782460 28 C 5.474288 5.062744 6.533738 12.828748 5.625656 29 C 6.164368 5.512891 7.204709 13.912300 6.295220 30 C 5.905900 5.415579 6.681763 13.775871 6.200032 31 C 4.901788 4.864568 5.356421 12.552748 5.428492 32 H 2.098323 2.151024 6.363322 9.627836 1.081073 33 H 3.229524 2.146008 6.160071 12.258433 3.146860 34 H 3.252143 5.042284 1.918613 8.150425 4.395668 35 H 5.092262 6.131159 3.316609 10.936796 6.147739 36 H 6.945722 8.963583 3.345303 7.701514 8.242257 37 H 6.913937 9.108409 4.065497 5.629632 8.113087 38 H 8.084710 10.307679 5.830565 3.487448 9.120586 39 H 6.615085 8.680755 4.894460 3.488268 7.478994 40 H 5.133490 7.230786 2.532490 5.639868 6.228336 41 H 4.189756 4.565184 4.939098 10.715166 4.592499 42 H 7.109637 6.236674 8.277316 14.914506 7.118033 43 H 6.699419 6.080229 7.437635 14.682644 6.964948 44 H 3.266326 3.954844 4.073388 10.943959 4.121132 45 H 2.528041 4.182864 2.756405 9.188526 3.751833 46 H 5.641801 6.970861 3.005485 9.657332 6.672811 47 H 6.642233 7.926488 3.474444 10.554642 7.748800 48 H 6.090220 6.952528 4.187049 11.338850 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898163 3.918800 2.562605 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481667 17 C 7.239479 4.809291 4.825172 3.916770 4.664928 18 C 6.687094 4.391055 4.274784 3.672811 4.350934 19 C 10.359546 8.947372 8.921850 8.919597 9.278002 20 C 7.392656 5.362207 5.284583 4.937098 5.489386 21 C 8.369206 6.395332 6.521596 6.142876 6.775348 22 C 9.241767 7.469150 7.585672 7.340094 7.892958 23 C 9.243449 7.657809 7.619677 7.538486 7.942985 24 C 8.369164 6.821606 6.595825 6.599880 6.886295 25 C 7.401431 5.630753 5.344803 5.240320 5.575404 26 C 3.313425 2.515640 1.525462 2.537342 2.997908 27 C 3.740121 3.584095 2.536407 3.621031 3.662574 28 C 4.397389 4.719194 3.806082 4.763612 4.651695 29 C 4.696385 5.076714 4.348454 5.118536 5.091572 30 C 4.358239 4.386370 3.844265 4.417069 4.633865 31 C 3.668091 3.103795 2.557271 3.122690 3.614679 32 H 3.131557 4.464275 5.221889 6.638352 7.639450 33 H 1.080373 2.860420 3.598931 4.874858 5.922962 34 H 4.404455 2.664628 1.930538 2.481073 3.076180 35 H 4.909196 2.737903 2.163812 1.091708 2.153264 36 H 8.162303 5.770434 5.884714 4.952553 5.661433 37 H 8.609449 6.547575 6.810305 6.305184 7.047559 38 H 10.073417 8.327030 8.544634 8.268865 8.869995 39 H 8.619436 7.278161 6.937784 7.076262 7.229394 40 H 6.861639 5.149928 4.633820 4.619382 4.804992 41 H 4.036893 3.830741 2.733548 3.865122 3.816579 42 H 5.526398 6.123677 5.431264 6.168388 6.054336 43 H 4.998188 5.062706 4.689753 5.088636 5.344594 44 H 2.719632 1.089644 2.184943 2.812689 4.224809 45 H 3.297445 1.089273 2.176718 2.737933 4.183663 46 H 6.080919 4.222873 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161134 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761674 10.287687 6.766974 27 C 4.877199 7.243032 6.561265 10.529265 7.377178 28 C 6.126728 8.530427 7.909934 11.864805 8.754480 29 C 6.576019 8.989374 8.553696 12.909113 9.548790 30 C 5.870220 8.219309 7.962841 12.722171 9.092857 31 C 4.531563 6.861887 6.611890 11.478689 7.764398 32 H 6.787045 7.986859 7.085083 8.883223 7.166541 33 H 5.739709 7.646859 7.230627 11.274879 8.085937 34 H 2.439525 4.188745 3.174146 7.094003 3.779777 35 H 2.120372 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022192 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054633 9.629207 13.927024 10.618566 43 H 6.511066 8.775828 8.659598 13.610899 9.864587 44 H 3.387169 5.160340 5.010091 9.858281 6.122574 45 H 2.569931 3.956504 3.547402 8.105388 4.479177 46 H 2.769310 4.791206 4.198037 8.597414 5.102102 47 H 2.685092 4.464675 4.392276 9.448357 5.588347 48 H 3.436944 5.698705 5.407162 10.257757 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070352 9.025226 7.924646 6.718111 27 C 8.701723 9.608516 9.365062 8.151019 7.068817 28 C 10.081823 10.989903 10.723908 9.488893 8.429772 29 C 10.838666 11.845700 11.705923 10.526271 9.386618 30 C 10.316417 11.422377 11.444666 10.359959 9.132596 31 C 8.962955 10.091710 10.173519 9.140098 7.882070 32 H 7.934924 8.373568 8.096579 7.338491 6.842644 33 H 9.088300 10.046645 10.107712 9.217922 8.169334 34 H 5.104243 5.995069 5.838663 4.726270 3.538420 35 H 6.797007 8.065399 8.393763 7.543024 6.170855 36 H 2.929267 4.246327 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262976 9.055521 8.680460 7.413505 6.432203 42 H 11.915365 12.911651 12.743476 11.543387 10.425196 43 H 11.040865 12.198906 12.304749 11.266701 10.006844 44 H 7.076362 8.228546 8.539514 7.771680 6.543252 45 H 5.409802 6.502853 6.797641 6.086070 4.904903 46 H 6.455216 7.444990 7.325356 6.172380 4.940671 47 H 6.782782 7.941767 8.097619 7.136100 5.821975 48 H 7.837323 8.942436 8.944955 7.838063 6.554904 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611894 6.428145 7.187751 7.198982 33 H 3.166879 3.691582 4.096254 4.084700 3.606288 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046449 4.094398 36 H 7.308995 8.318703 9.600880 10.029839 9.215968 37 H 8.331259 9.142033 10.507923 11.150867 10.504454 38 H 10.045622 10.629548 12.012693 12.838465 12.368656 39 H 8.148545 8.190938 9.476238 10.606168 10.581251 40 H 5.904594 6.138640 7.477515 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976227 4.040813 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319627 3.649007 4.727625 5.433283 5.217085 47 H 4.007772 4.724208 5.633687 5.956778 5.404700 48 H 2.671907 3.194779 3.927230 4.236243 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026270 4.983550 0.000000 35 H 2.828096 7.126639 4.779192 3.483164 0.000000 36 H 7.861201 8.797994 8.573838 5.229435 5.211596 37 H 9.129053 8.396024 9.261341 5.631994 6.806417 38 H 11.022549 9.126303 10.880925 7.017259 8.931435 39 H 9.437233 7.384930 9.494990 5.012488 8.081793 40 H 7.130514 6.481923 7.592216 2.756288 5.633056 41 H 3.363428 5.278308 4.255410 3.182954 4.521412 42 H 3.383810 7.965868 4.849038 6.933384 6.052600 43 H 2.132516 7.984657 4.102601 6.554029 4.562910 44 H 2.800506 5.158916 2.676937 3.644981 2.560715 45 H 4.099160 4.603028 3.783540 2.559561 3.028959 46 H 4.242057 7.415973 6.260356 2.653079 3.060131 47 H 4.428568 8.596700 6.840276 3.880969 2.513986 48 H 3.069160 7.887761 5.750825 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814553 10.098918 7.350802 5.456066 42 H 11.091100 12.233117 13.909610 11.582260 9.502340 43 H 9.723648 11.145104 13.113322 11.540809 9.239050 44 H 6.055992 7.086912 9.032300 8.286615 6.107798 45 H 4.864962 5.513102 7.318616 6.655932 4.598919 46 H 5.798734 6.885345 8.468922 6.399680 4.061959 47 H 5.351618 6.963100 8.869831 7.555815 5.164762 48 H 6.691861 8.110824 9.929624 8.105708 5.719948 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975352 4.514474 0.000000 45 H 4.571329 7.187101 6.069809 1.770076 0.000000 46 H 3.490856 6.386951 6.050413 4.763259 4.411893 47 H 4.893535 6.869832 5.982839 4.908571 4.829300 48 H 3.558066 5.131259 4.544441 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452542274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000015 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000022 0.000015 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000102 0.000000655 0.000000246 2 9 0.000000365 0.000001121 0.000000679 3 9 -0.000000435 0.000000395 -0.000000068 4 8 -0.000000146 -0.000000059 -0.000000116 5 7 0.000000695 -0.000000175 0.000000440 6 7 0.000000732 -0.000000574 0.000000175 7 7 0.000001113 -0.000000564 0.000000454 8 7 -0.000000230 0.000000117 -0.000000054 9 7 -0.000000453 -0.000002153 -0.000001154 10 6 0.000000950 -0.000000786 0.000000268 11 6 0.000001000 -0.000000137 0.000000512 12 6 0.000000531 0.000000185 0.000000385 13 6 0.000000036 0.000000312 0.000000160 14 6 -0.000000176 0.000000676 0.000000148 15 6 -0.000000700 0.000000838 -0.000000056 16 6 -0.000000098 0.000000438 0.000000153 17 6 -0.000000086 0.000000304 0.000000106 18 6 -0.000000120 -0.000000039 -0.000000283 19 6 -0.000000474 -0.000001766 -0.000001021 20 6 -0.000000228 -0.000000511 -0.000000298 21 6 -0.000000105 -0.000000716 -0.000000333 22 6 -0.000000101 -0.000001114 -0.000000549 23 6 -0.000000313 -0.000001379 -0.000000776 24 6 -0.000000500 -0.000001202 -0.000000724 25 6 -0.000000412 -0.000000734 -0.000000586 26 6 -0.000000004 0.000000555 0.000000224 27 6 -0.000000179 0.000000355 0.000000018 28 6 -0.000000173 0.000000566 0.000000067 29 6 -0.000000069 0.000000957 0.000000368 30 6 0.000000150 0.000001142 0.000000554 31 6 0.000000119 0.000000990 0.000000491 32 1 0.000001034 -0.000001178 0.000000148 33 1 0.000000936 0.000000208 0.000000644 34 1 -0.000000157 -0.000000118 -0.000000140 35 1 0.000000007 0.000001037 0.000000405 36 1 -0.000000027 0.000000284 0.000000097 37 1 0.000000087 -0.000000496 -0.000000153 38 1 -0.000000026 -0.000001244 -0.000000517 39 1 -0.000000663 -0.000001378 -0.000000962 40 1 -0.000000559 -0.000000633 -0.000000590 41 1 -0.000000312 0.000000067 -0.000000157 42 1 -0.000000081 0.000001108 0.000000400 43 1 0.000000271 0.000001453 0.000000759 44 1 0.000000666 0.000000493 0.000000602 45 1 0.000000542 0.000000021 0.000000345 46 1 -0.000000809 0.000000565 -0.000000271 47 1 -0.000000803 0.000001073 -0.000000046 48 1 -0.000000685 0.000001041 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002153 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 0.000000114 RMS 0.000000023 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -4.18D-11 DEPred=-3.08D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.65472170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91177 0.00000 0.00000 -0.00000 -0.00000 1.91177 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11342 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27259 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 -0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000024 0.000004 NO Predicted change in Energy=-9.694748D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978212 7.926414 6.673973 2 9 0 -1.988320 10.819631 2.821641 3 9 0 2.368675 9.374716 -0.053932 4 8 0 1.084351 8.418105 4.470989 5 7 0 1.125711 11.198070 5.088922 6 7 0 2.144357 10.918921 5.933750 7 7 0 2.700536 12.625077 4.565936 8 7 0 -0.492540 7.381484 6.490039 9 7 0 3.769662 4.254645 11.989602 10 6 0 3.060455 11.797916 5.581539 11 6 0 1.478443 12.214576 4.284375 12 6 0 -0.101717 10.427980 5.116298 13 6 0 -0.055011 9.191333 4.180184 14 6 0 -1.351368 8.339601 4.374187 15 6 0 -1.369587 7.118404 3.444110 16 6 0 -1.478643 7.879724 5.803595 17 6 0 -2.193970 7.228417 8.034293 18 6 0 -0.874672 7.012492 7.765513 19 6 0 2.985529 4.722324 11.278235 20 6 0 0.120904 6.429463 8.682173 21 6 0 -0.114489 6.371050 10.060125 22 6 0 0.818263 5.809756 10.914033 23 6 0 2.013894 5.301550 10.396983 24 6 0 2.264331 5.361442 9.023460 25 6 0 1.322308 5.921914 8.177767 26 6 0 0.070366 9.649150 2.730454 27 6 0 1.179526 9.294245 1.966886 28 6 0 1.284284 9.733447 0.659011 29 6 0 0.321841 10.524099 0.058198 30 6 0 -0.789953 10.885382 0.808474 31 6 0 -0.892053 10.445708 2.114866 32 1 0 4.019569 11.849415 6.077691 33 1 0 0.822165 12.620274 3.528125 34 1 0 0.911350 7.972159 5.323308 35 1 0 -2.207665 8.975397 4.141066 36 1 0 -2.744248 7.002554 8.934885 37 1 0 -1.027547 6.781793 10.475313 38 1 0 0.628946 5.770597 11.980285 39 1 0 3.191516 4.967168 8.624179 40 1 0 1.510961 5.962932 7.112294 41 1 0 1.954243 8.676495 2.399700 42 1 0 0.442365 10.846420 -0.968790 43 1 0 -1.578161 11.502499 0.394380 44 1 0 -0.929890 11.080882 4.842124 45 1 0 -0.239439 10.104754 6.147352 46 1 0 -0.487790 6.499159 3.616970 47 1 0 -2.260864 6.514999 3.627505 48 1 0 -1.377772 7.428478 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918440 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482545 3.870525 5.596296 2.848114 0.000000 6 N 5.978607 5.174370 6.187667 3.085023 1.352516 7 N 7.666122 5.318606 5.658459 4.507735 2.188592 8 N 2.551342 5.245508 7.415057 2.763644 4.375864 9 N 9.341927 12.661157 13.161482 9.004157 10.140069 10 C 7.255856 5.836455 6.173248 4.069574 2.084640 11 C 6.630255 4.012967 5.261010 3.821430 1.343503 12 C 4.118059 2.996350 5.826103 2.421317 1.449264 13 C 4.045258 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994438 5.875238 2.438906 3.849365 15 C 3.697644 3.803864 5.594805 2.960661 5.057231 16 C 1.734487 4.218397 7.165716 2.938475 4.278415 17 C 1.718345 6.333313 9.531197 4.985969 5.954295 18 C 2.539999 6.338485 8.788806 4.082573 5.355812 19 C 8.187285 11.551204 12.265532 7.975705 9.148869 20 C 3.984752 7.620252 9.489284 4.755733 6.054808 21 C 4.699584 8.700388 10.838923 6.071745 7.039252 22 C 6.072197 9.922831 11.636536 6.956084 7.941056 23 C 6.758095 10.190817 11.222218 6.759761 7.983315 24 C 6.291536 9.291901 9.925538 5.608969 7.130446 25 C 4.977338 7.977216 8.987636 4.475243 6.116979 26 C 5.273802 2.369921 3.620821 2.360742 3.012520 27 C 6.427629 3.618378 2.346115 2.654658 3.657124 28 C 7.590389 4.070221 1.346432 4.037484 4.668445 29 C 7.836248 3.613973 2.350146 4.948672 5.138933 30 C 6.924453 2.343768 3.605938 4.797342 4.699977 31 C 5.611093 1.356890 4.059933 3.683567 3.671843 32 H 8.044528 6.910647 6.815159 4.792795 3.126712 33 H 6.809666 3.411783 5.075084 4.314622 2.133282 34 H 4.117655 4.772266 5.745056 0.977366 3.241510 35 H 2.847758 2.278200 6.220961 3.355115 4.117050 36 H 2.453565 7.246603 10.609805 6.048828 6.882613 37 H 4.423284 8.706659 11.363211 6.571875 7.290626 38 H 6.768759 10.780705 12.682220 7.975351 8.786075 39 H 7.115194 9.734036 9.767965 5.796386 7.455851 40 H 4.919356 7.364930 7.983153 3.631303 5.625755 41 H 6.569714 4.507202 2.584488 2.261352 3.778455 42 H 8.867841 4.502923 2.591051 5.991665 6.106267 43 H 7.360830 2.554630 4.506213 5.763783 5.426078 44 H 4.183535 2.295840 6.145153 3.359359 2.073677 45 H 3.538838 3.824917 6.766915 2.721654 2.044321 46 H 4.193391 4.642264 5.468431 2.623610 5.181678 47 H 3.433314 4.387887 6.569900 3.940018 5.961189 48 H 4.592840 3.471635 4.882128 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447038 6.433752 0.000000 9 N 9.150275 11.239127 7.628151 0.000000 10 C 1.317543 1.358377 5.740559 9.923063 0.000000 11 C 2.200591 1.319582 5.666436 11.312856 2.087823 12 C 2.440102 3.603158 3.364676 10.016983 3.477428 13 C 3.301026 4.419551 2.966886 9.999301 4.296999 14 C 4.615758 5.900847 2.476368 10.045216 5.734268 15 C 5.743696 6.938864 3.180583 10.374894 6.789088 16 C 4.730728 6.443268 1.300710 8.885527 6.000413 17 C 6.070682 8.069053 2.302828 7.749367 7.382771 18 C 5.265936 7.383800 1.381671 6.857002 6.569265 19 C 8.226111 10.372544 6.488060 1.157424 9.084160 20 C 5.639453 7.872962 2.467410 5.383526 6.861135 21 C 6.543125 8.787680 3.729533 4.825835 7.719383 22 C 7.257087 9.502099 4.874450 3.505135 8.325922 23 C 7.175815 9.386513 5.086507 2.591364 8.153929 24 C 6.359739 8.533474 4.254307 3.505570 7.342263 25 C 5.539085 7.738037 2.876186 4.826946 6.654995 26 C 4.021799 4.375263 4.426471 11.336547 4.656879 27 C 4.393914 4.490320 5.187809 11.513522 4.782466 28 C 5.474299 5.062742 6.533737 12.828744 5.625665 29 C 6.164379 5.512894 7.204708 13.912294 6.295230 30 C 5.905909 5.415586 6.681761 13.775862 6.200042 31 C 4.901795 4.864575 5.356418 12.552739 5.428500 32 H 2.098323 2.151024 6.363298 9.627755 1.081073 33 H 3.229524 2.146008 6.160057 12.258388 3.146860 34 H 3.252131 5.042266 1.918610 8.150419 4.395652 35 H 5.092259 6.131159 3.316607 10.936794 6.147737 36 H 6.945733 8.963601 3.345303 7.701514 8.242270 37 H 6.913942 9.108419 4.065498 5.629632 8.113093 38 H 8.084695 10.307664 5.830566 3.487447 9.120568 39 H 6.615006 8.680666 4.894460 3.488268 7.478900 40 H 5.133419 7.230712 2.532490 5.639868 6.228257 41 H 4.189765 4.565175 4.939096 10.715163 4.592502 42 H 7.109648 6.236677 8.277315 14.914500 7.118044 43 H 6.699427 6.080239 7.437633 14.682635 6.964959 44 H 3.266324 3.954846 4.073382 10.943936 4.121132 45 H 2.528038 4.182864 2.756392 9.188501 3.751832 46 H 5.641805 6.970855 3.005503 9.657366 6.672811 47 H 6.642234 7.926486 3.474459 10.554672 7.748800 48 H 6.090226 6.952527 4.187060 11.338876 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391509 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898159 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976896 2.526363 1.506948 2.481667 17 C 7.239495 4.809306 4.825178 3.916770 4.664922 18 C 6.687088 4.391054 4.274784 3.672812 4.350941 19 C 10.359499 8.947350 8.921841 8.919599 9.278026 20 C 7.392636 5.362197 5.284579 4.937100 5.489400 21 C 8.369200 6.395331 6.521597 6.142878 6.775357 22 C 9.241749 7.469143 7.585670 7.340096 7.892972 23 C 9.243409 7.657789 7.619670 7.538489 7.943006 24 C 8.369109 6.821576 6.595812 6.599882 6.886321 25 C 7.401383 5.630726 5.344790 5.240322 5.575429 26 C 3.313422 2.515639 1.525462 2.537342 2.997906 27 C 3.740112 3.584094 2.536407 3.621032 3.662574 28 C 4.397381 4.719193 3.806082 4.763613 4.651694 29 C 4.696383 5.076713 4.348454 5.118537 5.091569 30 C 4.358241 4.386369 3.844265 4.417069 4.633862 31 C 3.668094 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221890 6.638350 7.639451 33 H 1.080373 2.860420 3.598924 4.874857 5.922956 34 H 4.404439 2.664623 1.930537 2.481076 3.076192 35 H 4.909197 2.737900 2.163811 1.091708 2.153264 36 H 8.162324 5.770453 5.884720 4.952552 5.661425 37 H 8.609462 6.547586 6.810312 6.305185 7.047561 38 H 10.073408 8.327029 8.544636 8.268866 8.870006 39 H 8.619364 7.278123 6.937766 7.076265 7.229425 40 H 6.861577 5.149892 4.633801 4.619384 4.805023 41 H 4.036880 3.830741 2.733548 3.865122 3.816580 42 H 5.526395 6.123676 5.431264 6.168389 6.054333 43 H 4.998194 5.062706 4.689753 5.088637 5.344590 44 H 2.719635 1.089644 2.184943 2.812691 4.224809 45 H 3.297446 1.089273 2.176718 2.737931 4.183664 46 H 6.080912 4.222875 2.784297 2.169418 1.091289 47 H 6.848289 4.710609 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761674 10.287680 6.766971 27 C 4.877199 7.243034 6.561265 10.529260 7.377176 28 C 6.126728 8.530429 7.909934 11.864802 8.754478 29 C 6.576020 8.989378 8.553696 12.909107 9.548788 30 C 5.870222 8.219314 7.962842 12.722164 9.092855 31 C 4.531566 6.861893 6.611890 11.478681 7.764395 32 H 6.787040 7.986863 7.085066 8.883148 7.166505 33 H 5.739712 7.646878 7.230624 11.274838 8.085921 34 H 2.439526 4.188747 3.174145 7.093997 3.779774 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784774 4.022194 2.686915 4.590047 2.148123 41 H 4.899597 7.145155 6.289961 9.773812 6.919519 42 H 7.639159 10.054636 9.629207 13.927019 10.618565 43 H 6.511068 8.775835 8.659599 13.610891 9.864584 44 H 3.387177 5.160361 5.010095 9.858260 6.122568 45 H 2.569933 3.956520 3.547401 8.105365 4.479166 46 H 2.769311 4.791202 4.198047 8.597446 5.102122 47 H 2.685090 4.464663 4.392281 9.448386 5.588363 48 H 3.436944 5.698699 5.407167 10.257782 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070351 9.025220 7.924636 6.718101 27 C 8.701727 9.608518 9.365058 8.151010 7.068808 28 C 10.081826 10.989905 10.723905 9.488884 8.429765 29 C 10.838668 11.845700 11.705919 10.526263 9.386610 30 C 10.316418 11.422376 11.444660 10.359950 9.132587 31 C 8.962956 10.091709 10.173512 9.140087 7.882061 32 H 7.934903 8.373533 8.096515 7.338406 6.842573 33 H 9.088297 10.046632 10.107678 9.217873 8.169293 34 H 5.104246 5.995070 5.838658 4.726259 3.538408 35 H 6.797004 8.065396 8.393760 7.543023 6.170853 36 H 2.929265 4.246325 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262979 9.055524 8.680457 7.413496 6.432194 42 H 11.915367 12.911652 12.743472 11.543379 10.425189 43 H 11.040866 12.198905 12.304743 11.266692 10.006836 44 H 7.076364 8.228541 8.539497 7.771654 6.543231 45 H 5.409801 6.502845 6.797621 6.086039 4.904875 46 H 6.455232 7.445011 7.325385 6.172415 4.940703 47 H 6.782790 7.941781 8.097644 7.136134 5.822006 48 H 7.837332 8.942450 8.944977 7.838089 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625067 5.611903 6.428157 7.187764 7.198994 33 H 3.166869 3.691564 4.096235 4.084687 3.606283 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094401 36 H 7.309001 8.318705 9.600882 10.029843 9.215974 37 H 8.331266 9.142041 10.507931 11.150873 10.504460 38 H 10.045624 10.629552 12.012697 12.838468 12.368657 39 H 8.148529 8.190924 9.476225 10.606156 10.581238 40 H 5.904578 6.138625 7.477501 8.484015 8.322431 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976222 4.040809 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319622 3.649003 4.727619 5.433277 5.217078 47 H 4.007772 4.724209 5.633688 5.956777 5.404698 48 H 2.671906 3.194782 3.927232 4.236242 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434502 5.026255 4.983534 0.000000 35 H 2.828098 7.126636 4.779194 3.483165 0.000000 36 H 7.861209 8.798002 8.573864 5.229438 5.211596 37 H 9.129059 8.396026 9.261356 5.632002 6.806413 38 H 11.022550 9.126279 10.880920 7.017262 8.931431 39 H 9.437218 7.384822 9.494926 5.012471 8.081791 40 H 7.130501 6.481837 7.592161 2.756265 5.633056 41 H 3.363428 5.278315 4.255389 3.182954 4.521414 42 H 3.383810 7.965882 4.849026 6.933384 6.052604 43 H 2.132515 7.984670 4.102602 6.554029 4.562913 44 H 2.800503 5.158916 2.676942 3.644978 2.560715 45 H 4.099159 4.603026 3.783542 2.559557 3.028951 46 H 4.242051 7.415974 6.260346 2.653095 3.060131 47 H 4.428566 8.596700 6.840272 3.880980 2.513987 48 H 3.069155 7.887767 5.750817 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814561 10.098924 7.350788 5.456048 42 H 11.091104 12.233124 13.909613 11.582248 9.502329 43 H 9.723656 11.145109 13.113322 11.540795 9.239039 44 H 6.056017 7.086926 9.032300 8.286581 6.107769 45 H 4.864983 5.513114 7.318615 6.655893 4.598881 46 H 5.798727 6.885353 8.468940 6.399721 4.061999 47 H 5.351602 6.963097 8.869840 7.555857 5.164803 48 H 6.691852 8.110827 9.929636 8.105741 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975348 4.514471 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490854 6.386944 6.050405 4.763260 4.411897 47 H 4.893537 6.869831 5.982837 4.908572 4.829299 48 H 3.558073 5.131258 4.544435 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457283361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000259 0.000000810 0.000000316 2 9 0.000000346 0.000001124 0.000000674 3 9 -0.000000370 0.000000393 -0.000000108 4 8 -0.000000185 -0.000000070 -0.000000061 5 7 0.000000776 -0.000000066 0.000000236 6 7 0.000000841 -0.000000737 0.000000232 7 7 0.000000921 -0.000000463 0.000000410 8 7 -0.000000112 -0.000000067 -0.000000287 9 7 -0.000000450 -0.000002225 -0.000001142 10 6 0.000000965 -0.000000834 0.000000332 11 6 0.000000940 -0.000000062 0.000000532 12 6 0.000000425 0.000000119 0.000000375 13 6 0.000000136 0.000000323 0.000000136 14 6 -0.000000216 0.000000564 0.000000245 15 6 -0.000000651 0.000000905 -0.000000047 16 6 -0.000000494 0.000000641 -0.000000150 17 6 -0.000000130 0.000000405 0.000000049 18 6 -0.000000311 -0.000000171 0.000000251 19 6 -0.000000506 -0.000001705 -0.000001073 20 6 -0.000000181 -0.000000488 -0.000000349 21 6 -0.000000055 -0.000000640 -0.000000276 22 6 -0.000000076 -0.000001086 -0.000000558 23 6 -0.000000359 -0.000001392 -0.000000721 24 6 -0.000000522 -0.000001262 -0.000000752 25 6 -0.000000369 -0.000000822 -0.000000583 26 6 -0.000000026 0.000000590 0.000000198 27 6 -0.000000219 0.000000417 0.000000075 28 6 -0.000000209 0.000000560 0.000000160 29 6 -0.000000084 0.000000972 0.000000319 30 6 0.000000107 0.000001137 0.000000568 31 6 0.000000253 0.000000880 0.000000515 32 1 0.000001050 -0.000001168 0.000000161 33 1 0.000000997 0.000000173 0.000000724 34 1 -0.000000157 -0.000000100 -0.000000227 35 1 0.000000005 0.000000958 0.000000390 36 1 0.000000004 0.000000308 0.000000091 37 1 0.000000119 -0.000000441 -0.000000141 38 1 -0.000000015 -0.000001193 -0.000000536 39 1 -0.000000695 -0.000001452 -0.000000986 40 1 -0.000000565 -0.000000679 -0.000000619 41 1 -0.000000321 0.000000103 -0.000000170 42 1 -0.000000092 0.000001102 0.000000387 43 1 0.000000248 0.000001435 0.000000738 44 1 0.000000681 0.000000468 0.000000611 45 1 0.000000545 0.000000070 0.000000364 46 1 -0.000000794 0.000000557 -0.000000261 47 1 -0.000000779 0.000001081 -0.000000056 48 1 -0.000000675 0.000001025 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 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 0.000000682 RMS 0.000000127 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= -1.46D-11 DEPred=-9.69D-12 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.99130536D-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: 0.22450 0.77550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.579269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978202 7.926441 6.673983 2 9 0 -1.988322 10.819620 2.821634 3 9 0 2.368687 9.374721 -0.053925 4 8 0 1.084357 8.418112 4.470995 5 7 0 1.125700 11.198082 5.088919 6 7 0 2.144350 10.918940 5.933744 7 7 0 2.700511 12.625105 4.565934 8 7 0 -0.492538 7.381479 6.490038 9 7 0 3.769650 4.254605 11.989592 10 6 0 3.060440 11.797944 5.581534 11 6 0 1.478421 12.214594 4.284374 12 6 0 -0.101722 10.427983 5.116296 13 6 0 -0.055008 9.191335 4.180185 14 6 0 -1.351363 8.339597 4.374188 15 6 0 -1.369572 7.118397 3.444115 16 6 0 -1.478639 7.879727 5.803597 17 6 0 -2.193961 7.228443 8.034303 18 6 0 -0.874668 7.012499 7.765517 19 6 0 2.985520 4.722292 11.278228 20 6 0 0.120905 6.429462 8.682174 21 6 0 -0.114476 6.371068 10.060129 22 6 0 0.818272 5.809764 10.914035 23 6 0 2.013889 5.301529 10.396978 24 6 0 2.264314 5.361402 9.023452 25 6 0 1.322295 5.921884 8.177763 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179534 9.294248 1.966890 28 6 0 1.284292 9.733448 0.659014 29 6 0 0.321846 10.524092 0.058197 30 6 0 -0.789951 10.885371 0.808469 31 6 0 -0.892052 10.445700 2.114862 32 1 0 4.019554 11.849451 6.077684 33 1 0 0.822138 12.620289 3.528127 34 1 0 0.911354 7.972162 5.323311 35 1 0 -2.207662 8.975388 4.141061 36 1 0 -2.744238 7.002591 8.934899 37 1 0 -1.027522 6.781833 10.475321 38 1 0 0.628965 5.770620 11.980289 39 1 0 3.191487 4.967105 8.624167 40 1 0 1.510938 5.962887 7.112287 41 1 0 1.954254 8.676504 2.399708 42 1 0 0.442371 10.846411 -0.968792 43 1 0 -1.578162 11.502483 0.394372 44 1 0 -0.929900 11.080880 4.842121 45 1 0 -0.239442 10.104759 6.147351 46 1 0 -0.487773 6.499156 3.616981 47 1 0 -2.260847 6.514989 3.627510 48 1 0 -1.377755 7.428466 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482524 3.870523 5.596294 2.848117 0.000000 6 N 5.978591 5.174367 6.187659 3.085022 1.352516 7 N 7.666100 5.318601 5.658463 4.507744 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375876 9 N 9.341927 12.661166 13.161482 9.004160 10.140101 10 C 7.255838 5.836452 6.173243 4.069578 2.084640 11 C 6.630232 4.012963 5.261016 3.821438 1.343503 12 C 4.118038 2.996350 5.826103 2.421317 1.449264 13 C 4.045250 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697657 3.803865 5.594807 2.960660 5.057232 16 C 1.734487 4.218394 7.165716 2.938475 4.278414 17 C 1.718345 6.333306 9.531197 4.985965 5.954282 18 C 2.539999 6.338483 8.788806 4.082573 5.355815 19 C 8.187285 11.551212 12.265532 7.975709 9.148898 20 C 3.984752 7.620253 9.489284 4.755734 6.054820 21 C 4.699585 8.700386 10.838917 6.071739 7.039250 22 C 6.072198 9.922831 11.636531 6.956080 7.941062 23 C 6.758094 10.190823 11.222217 6.759764 7.983340 24 C 6.291535 9.291911 9.925543 5.608980 7.130486 25 C 4.977337 7.977225 8.987642 4.475254 6.117015 26 C 5.273797 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836245 3.613973 2.350146 4.948672 5.138930 30 C 6.924446 2.343768 3.605938 4.797342 4.699974 31 C 5.611085 1.356890 4.059933 3.683567 3.671841 32 H 8.044512 6.910644 6.815151 4.792799 3.126712 33 H 6.809640 3.411778 5.075098 4.314632 2.133282 34 H 4.117651 4.772266 5.745056 0.977366 3.241519 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246594 10.609805 6.048825 6.882596 37 H 4.423286 8.706652 11.363201 6.571863 7.290607 38 H 6.768760 10.780703 12.682211 7.975343 8.786073 39 H 7.115192 9.734051 9.767976 5.796403 7.455906 40 H 4.919354 7.364943 7.983166 3.631326 5.625806 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106264 43 H 7.360822 2.554630 4.506213 5.763783 5.426076 44 H 4.183508 2.295841 6.145155 3.359359 2.073677 45 H 3.538816 3.824919 6.766914 2.721652 2.044321 46 H 4.193404 4.642266 5.468436 2.623609 5.181680 47 H 3.433336 4.387887 6.569903 3.940017 5.961190 48 H 4.592852 3.471637 4.882129 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447052 6.433766 0.000000 9 N 9.150315 11.239174 7.628151 0.000000 10 C 1.317543 1.358377 5.740575 9.923112 0.000000 11 C 2.200591 1.319582 5.666448 11.312893 2.087823 12 C 2.440102 3.603158 3.364683 10.017002 3.477428 13 C 3.301025 4.419555 2.966889 9.999307 4.297000 14 C 4.615759 5.900849 2.476367 10.045214 5.734270 15 C 5.743695 6.938868 3.180574 10.374877 6.789089 16 C 4.730730 6.443269 1.300711 8.885527 6.000414 17 C 6.070673 8.069040 2.302828 7.749366 7.382761 18 C 5.265942 7.383805 1.381671 6.857002 6.569272 19 C 8.226148 10.372587 6.488060 1.157424 9.084205 20 C 5.639470 7.872979 2.467409 5.383526 6.861155 21 C 6.543126 8.787679 3.729532 4.825835 7.719384 22 C 7.257097 9.502109 4.874449 3.505135 8.325935 23 C 7.175848 9.386549 5.086507 2.591364 8.153968 24 C 6.359790 8.533529 4.254308 3.505570 7.342322 25 C 5.539131 7.738085 2.876187 4.826946 6.655046 26 C 4.021795 4.375265 4.426473 11.336552 4.656877 27 C 4.393907 4.490324 5.187811 11.513525 4.782463 28 C 5.474292 5.062744 6.533738 12.828746 5.625660 29 C 6.164372 5.512894 7.204708 13.912297 6.295224 30 C 5.905904 5.415583 6.681762 13.775868 6.200037 31 C 4.901791 4.864573 5.356420 12.552746 5.428496 32 H 2.098323 2.151024 6.363315 9.627814 1.081073 33 H 3.229524 2.146008 6.160067 12.258421 3.146860 34 H 3.252139 5.042279 1.918612 8.150423 4.395664 35 H 5.092260 6.131158 3.316608 10.936796 6.147738 36 H 6.945719 8.963582 3.345303 7.701514 8.242254 37 H 6.913925 9.108398 4.065496 5.629632 8.113074 38 H 8.084696 10.307664 5.830565 3.487448 9.120569 39 H 6.615075 8.680741 4.894461 3.488268 7.478981 40 H 5.133482 7.230777 2.532492 5.639868 6.228327 41 H 4.189758 4.565182 4.939098 10.715164 4.592500 42 H 7.109641 6.236676 8.277316 14.914503 7.118038 43 H 6.699423 6.080234 7.437634 14.682642 6.964953 44 H 3.266325 3.954844 4.073387 10.943954 4.121132 45 H 2.528040 4.182863 2.756401 9.188520 3.751833 46 H 5.641804 6.970862 3.005491 9.657343 6.672814 47 H 6.642234 7.926489 3.474449 10.554650 7.748802 48 H 6.090224 6.952530 4.187053 11.338859 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976893 2.526362 1.506948 2.481668 17 C 7.239480 4.809292 4.825173 3.916770 4.664928 18 C 6.687090 4.391053 4.274783 3.672811 4.350937 19 C 10.359533 8.947367 8.921847 8.919597 9.278010 20 C 7.392649 5.362203 5.284581 4.937098 5.489391 21 C 8.369198 6.395327 6.521593 6.142876 6.775353 22 C 9.241756 7.469144 7.585669 7.340094 7.892964 23 C 9.243437 7.657803 7.619675 7.538487 7.942992 24 C 8.369154 6.821601 6.595823 6.599881 6.886303 25 C 7.401422 5.630749 5.344801 5.240322 5.575411 26 C 3.313425 2.515639 1.525462 2.537343 2.997908 27 C 3.740118 3.584094 2.536407 3.621032 3.662576 28 C 4.397386 4.719193 3.806082 4.763613 4.651696 29 C 4.696385 5.076713 4.348454 5.118537 5.091571 30 C 4.358241 4.386370 3.844265 4.417069 4.633863 31 C 3.668094 3.103795 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638352 7.639453 33 H 1.080373 2.860420 3.598929 4.874858 5.922961 34 H 4.404451 2.664627 1.930537 2.481075 3.076185 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162304 5.770436 5.884714 4.952553 5.661433 37 H 8.609441 6.547570 6.810302 6.305183 7.047562 38 H 10.073405 8.327024 8.544631 8.268864 8.870001 39 H 8.619425 7.278157 6.937782 7.076264 7.229402 40 H 6.861632 5.149926 4.633819 4.619384 4.805000 41 H 4.036888 3.830740 2.733548 3.865123 3.816583 42 H 5.526398 6.123676 5.431264 6.168389 6.054336 43 H 4.998192 5.062706 4.689753 5.088636 5.344591 44 H 2.719633 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080918 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761673 10.287685 6.766972 27 C 4.877199 7.243033 6.561264 10.529263 7.377177 28 C 6.126729 8.530427 7.909934 11.864803 8.754479 29 C 6.576020 8.989375 8.553696 12.909111 9.548789 30 C 5.870221 8.219310 7.962841 12.722169 9.092856 31 C 4.531564 6.861888 6.611889 11.478686 7.764396 32 H 6.787043 7.986855 7.085075 8.883201 7.166528 33 H 5.739709 7.646861 7.230624 11.274867 8.085931 34 H 2.439526 4.188744 3.174145 7.094001 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289961 9.773813 6.919520 42 H 7.639159 10.054634 9.629207 13.927021 10.618565 43 H 6.511066 8.775829 8.659598 13.610896 9.864585 44 H 3.387171 5.160344 5.010091 9.858276 6.122572 45 H 2.569930 3.956505 3.547399 8.105382 4.479173 46 H 2.769311 4.791208 4.198042 8.597425 5.102110 47 H 2.685092 4.464675 4.392279 9.448365 5.588353 48 H 3.436944 5.698705 5.407165 10.257765 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031446 9.070349 9.025224 7.924645 6.718110 27 C 8.701721 9.608514 9.365060 8.151018 7.068816 28 C 10.081821 10.989901 10.723906 9.488891 8.429772 29 C 10.838664 11.845697 11.705921 10.526270 9.386617 30 C 10.316415 11.422374 11.444664 10.359958 9.132595 31 C 8.962953 10.091708 10.173517 9.140096 7.882069 32 H 7.934907 8.373548 8.096560 7.338474 6.842630 33 H 9.088292 10.046636 10.107702 9.217913 8.169327 34 H 5.104241 5.995066 5.838661 4.726269 3.538419 35 H 6.797005 8.065397 8.393762 7.543024 6.170855 36 H 2.929268 4.246327 5.260329 5.271332 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262974 9.055519 8.680458 7.413504 6.432202 42 H 11.915363 12.911649 12.743474 11.543386 10.425195 43 H 11.040863 12.198904 12.304747 11.266700 10.006843 44 H 7.076358 8.228542 8.539510 7.771677 6.543250 45 H 5.409796 6.502847 6.797636 6.086066 4.904900 46 H 6.455224 7.444999 7.325366 6.172390 4.940680 47 H 6.782788 7.941773 8.097626 7.136108 5.821983 48 H 7.837328 8.942442 8.944962 7.838071 6.554912 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625063 5.611898 6.428150 7.187757 7.198988 33 H 3.166877 3.691577 4.096248 4.084697 3.606288 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308996 8.318703 9.600881 10.029840 9.215969 37 H 8.331256 9.142030 10.507921 11.150864 10.504451 38 H 10.045619 10.629545 12.012690 12.838462 12.368653 39 H 8.148544 8.190937 9.476238 10.606168 10.581251 40 H 5.904593 6.138640 7.477515 8.484027 8.322443 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976225 4.040812 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724210 5.633690 5.956779 5.404699 48 H 2.671908 3.194783 3.927234 4.236244 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465164 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026266 4.983546 0.000000 35 H 2.828096 7.126637 4.779192 3.483165 0.000000 36 H 7.861202 8.797989 8.573841 5.229435 5.211596 37 H 9.129050 8.396008 9.261335 5.631992 6.806414 38 H 11.022546 9.126282 10.880916 7.017256 8.931433 39 H 9.437232 7.384914 9.494981 5.012487 8.081793 40 H 7.130514 6.481912 7.592210 2.756288 5.633057 41 H 3.363428 5.278311 4.255403 3.182954 4.521414 42 H 3.383810 7.965874 4.849035 6.933384 6.052602 43 H 2.132515 7.984663 4.102603 6.554029 4.562911 44 H 2.800505 5.158916 2.676939 3.644981 2.560713 45 H 4.099160 4.603027 3.783541 2.559559 3.028955 46 H 4.242053 7.415977 6.260354 2.653086 3.060131 47 H 4.428566 8.596702 6.840276 3.880974 2.513987 48 H 3.069157 7.887766 5.750823 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317055 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744410 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814550 10.098915 7.350801 5.456065 42 H 11.091101 12.233115 13.909607 11.582260 9.502340 43 H 9.723650 11.145101 13.113319 11.540808 9.239050 44 H 6.055996 7.086908 9.032295 8.286612 6.107797 45 H 4.864964 5.513096 7.318610 6.655928 4.598917 46 H 5.798736 6.885351 8.468930 6.399691 4.061969 47 H 5.351617 6.963103 8.869837 7.555824 5.164770 48 H 6.691860 8.110827 9.929629 8.105718 5.719957 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490859 6.386948 6.050408 4.763259 4.411895 47 H 4.893539 6.869833 5.982837 4.908570 4.829299 48 H 3.558073 5.131260 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453884205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3493 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000143 0.000000717 0.000000272 2 9 0.000000365 0.000001160 0.000000684 3 9 -0.000000403 0.000000368 -0.000000106 4 8 -0.000000157 -0.000000062 -0.000000130 5 7 0.000000777 -0.000000138 0.000000403 6 7 0.000000675 -0.000000569 0.000000206 7 7 0.000001127 -0.000000487 0.000000363 8 7 -0.000000246 0.000000129 0.000000042 9 7 -0.000000476 -0.000002111 -0.000001165 10 6 0.000000973 -0.000000897 0.000000276 11 6 0.000000846 -0.000000197 0.000000562 12 6 0.000000531 0.000000223 0.000000399 13 6 0.000000055 0.000000353 0.000000173 14 6 -0.000000161 0.000000697 0.000000121 15 6 -0.000000661 0.000000861 -0.000000048 16 6 -0.000000009 0.000000429 0.000000170 17 6 -0.000000026 0.000000210 0.000000063 18 6 -0.000000089 -0.000000044 -0.000000238 19 6 -0.000000346 -0.000001867 -0.000000934 20 6 -0.000000260 -0.000000509 -0.000000379 21 6 -0.000000096 -0.000000730 -0.000000362 22 6 -0.000000224 -0.000001124 -0.000000515 23 6 -0.000000360 -0.000001338 -0.000000778 24 6 -0.000000474 -0.000001115 -0.000000857 25 6 -0.000000460 -0.000000715 -0.000000566 26 6 0.000000016 0.000000551 0.000000234 27 6 -0.000000202 0.000000358 0.000000039 28 6 -0.000000241 0.000000575 0.000000114 29 6 -0.000000047 0.000000965 0.000000351 30 6 0.000000145 0.000001168 0.000000550 31 6 0.000000165 0.000000932 0.000000485 32 1 0.000001063 -0.000001179 0.000000152 33 1 0.000000975 0.000000209 0.000000667 34 1 -0.000000199 -0.000000136 -0.000000159 35 1 -0.000000031 0.000000991 0.000000378 36 1 -0.000000053 0.000000258 0.000000094 37 1 0.000000062 -0.000000547 -0.000000142 38 1 -0.000000048 -0.000001284 -0.000000521 39 1 -0.000000618 -0.000001340 -0.000000960 40 1 -0.000000522 -0.000000599 -0.000000567 41 1 -0.000000332 0.000000060 -0.000000173 42 1 -0.000000087 0.000001109 0.000000400 43 1 0.000000270 0.000001467 0.000000756 44 1 0.000000673 0.000000471 0.000000609 45 1 0.000000538 0.000000045 0.000000328 46 1 -0.000000800 0.000000566 -0.000000255 47 1 -0.000000804 0.000001075 -0.000000045 48 1 -0.000000682 0.000001042 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 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 0.000000532 RMS 0.000000098 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 3.91D-11 DEPred=-5.58D-11 R=-7.01D-01 Trust test=-7.01D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.61375002D-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: 0.57211 0.42789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 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0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 -0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.473705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926433 6.673980 2 9 0 -1.988319 10.819625 2.821638 3 9 0 2.368681 9.374715 -0.053929 4 8 0 1.084356 8.418109 4.470992 5 7 0 1.125705 11.198079 5.088917 6 7 0 2.144358 10.918934 5.933738 7 7 0 2.700517 12.625100 4.565929 8 7 0 -0.492538 7.381482 6.490040 9 7 0 3.769651 4.254616 11.989597 10 6 0 3.060449 11.797937 5.581526 11 6 0 1.478426 12.214592 4.284373 12 6 0 -0.101717 10.427982 5.116297 13 6 0 -0.055008 9.191334 4.180185 14 6 0 -1.351364 8.339600 4.374189 15 6 0 -1.369578 7.118400 3.444115 16 6 0 -1.478639 7.879728 5.803598 17 6 0 -2.193964 7.228434 8.034300 18 6 0 -0.874669 7.012497 7.765517 19 6 0 2.985521 4.722301 11.278232 20 6 0 0.120904 6.429462 8.682175 21 6 0 -0.114485 6.371053 10.060128 22 6 0 0.818264 5.809751 10.914034 23 6 0 2.013889 5.301534 10.396981 24 6 0 2.264323 5.361422 9.023458 25 6 0 1.322303 5.921902 8.177767 26 6 0 0.070369 9.649149 2.730454 27 6 0 1.179531 9.294245 1.966888 28 6 0 1.284288 9.733445 0.659012 29 6 0 0.321844 10.524093 0.058197 30 6 0 -0.789951 10.885375 0.808471 31 6 0 -0.892051 10.445703 2.114864 32 1 0 4.019565 11.849440 6.077673 33 1 0 0.822140 12.620290 3.528130 34 1 0 0.911354 7.972161 5.323310 35 1 0 -2.207662 8.975393 4.141064 36 1 0 -2.744242 7.002578 8.934894 37 1 0 -1.027539 6.781804 10.475318 38 1 0 0.628950 5.770596 11.980287 39 1 0 3.191503 4.967140 8.624175 40 1 0 1.510952 5.962916 7.112293 41 1 0 1.954250 8.676499 2.399704 42 1 0 0.442368 10.846412 -0.968792 43 1 0 -1.578161 11.502489 0.394376 44 1 0 -0.929895 11.080880 4.842124 45 1 0 -0.239436 10.104758 6.147352 46 1 0 -0.487780 6.499157 3.616978 47 1 0 -2.260854 6.514994 3.627510 48 1 0 -1.377761 7.428471 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647505 4.234263 4.799948 0.000000 5 N 5.482534 3.870521 5.596295 2.848118 0.000000 6 N 5.978602 5.174365 6.187657 3.085022 1.352516 7 N 7.666110 5.318597 5.658464 4.507745 2.188592 8 N 2.551342 5.245509 7.415058 2.763646 4.375873 9 N 9.341927 12.661164 13.161484 9.004161 10.140095 10 C 7.255848 5.836449 6.173241 4.069578 2.084640 11 C 6.630240 4.012960 5.261019 3.821440 1.343503 12 C 4.118046 2.996350 5.826104 2.421318 1.449264 13 C 4.045253 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875238 2.438906 3.849365 15 C 3.697652 3.803864 5.594805 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278415 17 C 1.718345 6.333309 9.531197 4.985968 5.954290 18 C 2.539999 6.338484 8.788807 4.082574 5.355818 19 C 8.187285 11.551209 12.265534 7.975709 9.148893 20 C 3.984752 7.620253 9.489286 4.755735 6.054820 21 C 4.699585 8.700390 10.838923 6.071745 7.039260 22 C 6.072198 9.922834 11.636537 6.956085 7.941070 23 C 6.758095 10.190821 11.222220 6.759764 7.983336 24 C 6.291536 9.291906 9.925541 5.608974 7.130471 25 C 4.977338 7.977220 8.987639 4.475248 6.117000 26 C 5.273799 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836245 3.613972 2.350146 4.948672 5.138930 30 C 6.924448 2.343768 3.605938 4.797342 4.699973 31 C 5.611087 1.356890 4.059933 3.683567 3.671840 32 H 8.044523 6.910641 6.815147 4.792798 3.126712 33 H 6.809647 3.411775 5.075105 4.314635 2.133282 34 H 4.117653 4.772266 5.745056 0.977366 3.241518 35 H 2.847757 2.278199 6.220960 3.355115 4.117049 36 H 2.453565 7.246598 10.609805 6.048827 6.882606 37 H 4.423284 8.706659 11.363210 6.571873 7.290628 38 H 6.768759 10.780707 12.682220 7.975351 8.786087 39 H 7.115193 9.734042 9.767971 5.796394 7.455882 40 H 4.919355 7.364934 7.983158 3.631312 5.625780 41 H 6.569714 4.507202 2.584488 2.261353 3.778455 42 H 8.867838 4.502923 2.591051 5.991666 6.106264 43 H 7.360824 2.554630 4.506214 5.763783 5.426074 44 H 4.183516 2.295840 6.145156 3.359359 2.073677 45 H 3.538826 3.824919 6.766914 2.721652 2.044321 46 H 4.193399 4.642265 5.468433 2.623609 5.181680 47 H 3.433326 4.387887 6.569901 3.940017 5.961190 48 H 4.592847 3.471637 4.882128 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447050 6.433765 0.000000 9 N 9.150309 11.239169 7.628151 0.000000 10 C 1.317543 1.358377 5.740573 9.923106 0.000000 11 C 2.200591 1.319582 5.666446 11.312887 2.087823 12 C 2.440103 3.603158 3.364680 10.016996 3.477428 13 C 3.301024 4.419554 2.966888 9.999306 4.296999 14 C 4.615759 5.900849 2.476368 10.045215 5.734269 15 C 5.743695 6.938867 3.180577 10.374884 6.789088 16 C 4.730732 6.443270 1.300710 8.885527 6.000416 17 C 6.070683 8.069049 2.302828 7.749367 7.382771 18 C 5.265946 7.383809 1.381671 6.857002 6.569277 19 C 8.226143 10.372583 6.488060 1.157424 9.084200 20 C 5.639471 7.872980 2.467410 5.383526 6.861157 21 C 6.543140 8.787694 3.729533 4.825835 7.719400 22 C 7.257108 9.502121 4.874450 3.505135 8.325947 23 C 7.175844 9.386546 5.086507 2.591364 8.153965 24 C 6.359771 8.533513 4.254307 3.505570 7.342304 25 C 5.539113 7.738069 2.876186 4.826946 6.655029 26 C 4.021792 4.375264 4.426473 11.336552 4.656874 27 C 4.393905 4.490324 5.187811 11.513526 4.782461 28 C 5.474289 5.062744 6.533738 12.828748 5.625657 29 C 6.164369 5.512892 7.204709 13.912298 6.295221 30 C 5.905901 5.415580 6.681762 13.775868 6.200033 31 C 4.901789 4.864570 5.356419 12.552745 5.428493 32 H 2.098323 2.151024 6.363314 9.627807 1.081073 33 H 3.229524 2.146008 6.160065 12.258416 3.146860 34 H 3.252137 5.042279 1.918612 8.150423 4.395662 35 H 5.092260 6.131157 3.316608 10.936795 6.147737 36 H 6.945732 8.963594 3.345303 7.701514 8.242268 37 H 6.913951 9.108424 4.065498 5.629632 8.113102 38 H 8.084714 10.307683 5.830566 3.487447 9.120590 39 H 6.615044 8.680713 4.894460 3.488268 7.478949 40 H 5.133450 7.230749 2.532490 5.639868 6.228295 41 H 4.189756 4.565184 4.939098 10.715166 4.592499 42 H 7.109638 6.236674 8.277316 14.914504 7.118034 43 H 6.699420 6.080230 7.437634 14.682641 6.964950 44 H 3.266325 3.954844 4.073383 10.943948 4.121132 45 H 2.528041 4.182864 2.756397 9.188513 3.751833 46 H 5.641804 6.970862 3.005496 9.657351 6.672813 47 H 6.642234 7.926489 3.474452 10.554658 7.748801 48 H 6.090223 6.952529 4.187056 11.338865 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462905 2.976894 2.526363 1.506948 2.481667 17 C 7.239487 4.809298 4.825176 3.916770 4.664925 18 C 6.687093 4.391054 4.274784 3.672812 4.350938 19 C 10.359528 8.947362 8.921846 8.919598 9.278015 20 C 7.392649 5.362202 5.284581 4.937099 5.489394 21 C 8.369209 6.395334 6.521599 6.142878 6.775353 22 C 9.241764 7.469148 7.585673 7.340095 7.892966 23 C 9.243434 7.657799 7.619674 7.538488 7.942997 24 C 8.369139 6.821589 6.595817 6.599881 6.886310 25 C 7.401408 5.630737 5.344795 5.240321 5.575419 26 C 3.313425 2.515640 1.525462 2.537342 2.997907 27 C 3.740120 3.584095 2.536407 3.621032 3.662575 28 C 4.397388 4.719193 3.806082 4.763612 4.651695 29 C 4.696386 5.076714 4.348454 5.118537 5.091570 30 C 4.358240 4.386370 3.844265 4.417069 4.633862 31 C 3.668092 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598931 4.874858 5.922962 34 H 4.404451 2.664625 1.930537 2.481075 3.076188 35 H 4.909194 2.737900 2.163811 1.091708 2.153264 36 H 8.162314 5.770443 5.884717 4.952552 5.661429 37 H 8.609462 6.547585 6.810312 6.305186 7.047560 38 H 10.073420 8.327033 8.544638 8.268867 8.870001 39 H 8.619401 7.278139 6.937773 7.076263 7.229412 40 H 6.861607 5.149905 4.633807 4.619382 4.805010 41 H 4.036892 3.830741 2.733548 3.865122 3.816581 42 H 5.526398 6.123677 5.431264 6.168389 6.054334 43 H 4.998189 5.062706 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184942 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737932 4.183664 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254427 5.761674 10.287684 6.766973 27 C 4.877199 7.243034 6.561265 10.529264 7.377178 28 C 6.126728 8.530428 7.909935 11.864805 8.754480 29 C 6.576020 8.989376 8.553697 12.909111 9.548790 30 C 5.870221 8.219311 7.962841 12.722168 9.092856 31 C 4.531564 6.861890 6.611890 11.478685 7.764396 32 H 6.787045 7.986867 7.085080 8.883197 7.166531 33 H 5.739710 7.646867 7.230626 11.274863 8.085930 34 H 2.439526 4.188747 3.174146 7.094001 3.779776 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742005 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022194 2.686915 4.590047 2.148123 41 H 4.899598 7.145156 6.289963 9.773815 6.919521 42 H 7.639158 10.054635 9.629207 13.927022 10.618566 43 H 6.511066 8.775831 8.659599 13.610895 9.864586 44 H 3.387171 5.160349 5.010091 9.858270 6.122570 45 H 2.569932 3.956513 3.547401 8.105376 4.479171 46 H 2.769311 4.791205 4.198044 8.597432 5.102114 47 H 2.685091 4.464669 4.392279 9.448372 5.588356 48 H 3.436944 5.698702 5.407165 10.257771 6.537287 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070353 9.025224 7.924640 6.718105 27 C 8.701727 9.608519 9.365061 8.151015 7.068812 28 C 10.081826 10.989906 10.723908 9.488888 8.429768 29 C 10.838669 11.845702 11.705922 10.526267 9.386613 30 C 10.316419 11.422378 11.444664 10.359954 9.132590 31 C 8.962957 10.091711 10.173516 9.140092 7.882065 32 H 7.934926 8.373563 8.096557 7.338454 6.842612 33 H 9.088302 10.046643 10.107699 9.217900 8.169314 34 H 5.104246 5.995071 5.838662 4.726264 3.538413 35 H 6.797006 8.065398 8.393762 7.543023 6.170853 36 H 2.929265 4.246325 5.260329 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262980 9.055525 8.680460 7.413500 6.432198 42 H 11.915368 12.911654 12.743475 11.543382 10.425192 43 H 11.040867 12.198907 12.304746 11.266696 10.006839 44 H 7.076363 8.228545 8.539505 7.771665 6.543238 45 H 5.409804 6.502851 6.797630 6.086051 4.904885 46 H 6.455225 7.445002 7.325373 6.172401 4.940690 47 H 6.782786 7.941773 8.097632 7.136119 5.821993 48 H 7.837329 8.942445 8.944968 7.838078 6.554918 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611895 6.428146 7.187752 7.198983 33 H 3.166879 3.691582 4.096253 4.084700 3.606288 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308998 8.318705 9.600881 10.029841 9.215971 37 H 8.331265 9.142040 10.507930 11.150873 10.504459 38 H 10.045626 10.629553 12.012698 12.838469 12.368659 39 H 8.148535 8.190930 9.476231 10.606161 10.581243 40 H 5.904583 6.138630 7.477506 8.484019 8.322435 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488505 5.708020 6.129330 5.423660 46 H 3.319624 3.649005 4.727622 5.433279 5.217080 47 H 4.007772 4.724209 5.633688 5.956777 5.404698 48 H 2.671907 3.194782 3.927232 4.236242 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026265 4.983547 0.000000 35 H 2.828096 7.126637 4.779190 3.483165 0.000000 36 H 7.861205 8.798004 8.573848 5.229437 5.211596 37 H 9.129058 8.396039 9.261353 5.632001 6.806416 38 H 11.022552 9.126307 10.880928 7.017263 8.931434 39 H 9.437224 7.384878 9.494960 5.012478 8.081791 40 H 7.130505 6.481878 7.592188 2.756273 5.633055 41 H 3.363428 5.278309 4.255409 3.182954 4.521413 42 H 3.383810 7.965869 4.849038 6.933384 6.052602 43 H 2.132516 7.984659 4.102602 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644979 2.560712 45 H 4.099160 4.603028 3.783540 2.559557 3.028955 46 H 4.242052 7.415976 6.260355 2.653089 3.060131 47 H 4.428566 8.596701 6.840275 3.880976 2.513987 48 H 3.069156 7.887765 5.750824 3.754154 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814560 10.098924 7.350794 5.456055 42 H 11.091102 12.233123 13.909614 11.582253 9.502333 43 H 9.723652 11.145109 13.113324 11.540800 9.239042 44 H 6.056003 7.086922 9.032302 8.286594 6.107778 45 H 4.864973 5.513113 7.318619 6.655908 4.598894 46 H 5.798731 6.885350 8.468932 6.399704 4.061983 47 H 5.351610 6.963097 8.869835 7.555839 5.164786 48 H 6.691856 8.110826 9.929631 8.105727 5.719966 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514474 0.000000 45 H 4.571329 7.187100 6.069809 1.770076 0.000000 46 H 3.490857 6.386946 6.050407 4.763258 4.411895 47 H 4.893537 6.869831 5.982837 4.908569 4.829300 48 H 3.558072 5.131258 4.544436 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453519808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000003 -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= 40340667. 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 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000021 0.000000771 0.000000297 2 9 0.000000340 0.000001135 0.000000681 3 9 -0.000000411 0.000000401 -0.000000073 4 8 -0.000000146 -0.000000011 -0.000000113 5 7 0.000000722 -0.000000207 0.000000376 6 7 0.000000756 -0.000000611 0.000000203 7 7 0.000001072 -0.000000545 0.000000475 8 7 -0.000000183 -0.000000016 -0.000000164 9 7 -0.000000440 -0.000002187 -0.000001144 10 6 0.000000965 -0.000000759 0.000000263 11 6 0.000000979 -0.000000114 0.000000499 12 6 0.000000514 0.000000198 0.000000390 13 6 0.000000046 0.000000309 0.000000182 14 6 -0.000000195 0.000000675 0.000000179 15 6 -0.000000660 0.000000855 -0.000000040 16 6 -0.000000218 0.000000457 0.000000099 17 6 -0.000000103 0.000000318 0.000000078 18 6 -0.000000185 -0.000000036 -0.000000124 19 6 -0.000000517 -0.000001728 -0.000001066 20 6 -0.000000216 -0.000000506 -0.000000336 21 6 -0.000000072 -0.000000648 -0.000000291 22 6 -0.000000070 -0.000001092 -0.000000552 23 6 -0.000000314 -0.000001391 -0.000000746 24 6 -0.000000524 -0.000001249 -0.000000723 25 6 -0.000000413 -0.000000811 -0.000000594 26 6 -0.000000002 0.000000553 0.000000231 27 6 -0.000000175 0.000000379 0.000000032 28 6 -0.000000197 0.000000575 0.000000076 29 6 -0.000000060 0.000000955 0.000000361 30 6 0.000000127 0.000001137 0.000000554 31 6 0.000000152 0.000000963 0.000000468 32 1 0.000001027 -0.000001175 0.000000157 33 1 0.000000959 0.000000195 0.000000651 34 1 -0.000000179 -0.000000146 -0.000000166 35 1 -0.000000019 0.000000974 0.000000377 36 1 -0.000000025 0.000000300 0.000000100 37 1 0.000000111 -0.000000445 -0.000000149 38 1 -0.000000012 -0.000001196 -0.000000523 39 1 -0.000000691 -0.000001428 -0.000000976 40 1 -0.000000570 -0.000000667 -0.000000602 41 1 -0.000000307 0.000000079 -0.000000156 42 1 -0.000000084 0.000001106 0.000000400 43 1 0.000000263 0.000001440 0.000000754 44 1 0.000000664 0.000000480 0.000000602 45 1 0.000000541 0.000000034 0.000000349 46 1 -0.000000798 0.000000562 -0.000000258 47 1 -0.000000792 0.000001079 -0.000000050 48 1 -0.000000680 0.000001037 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002187 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 0.000000415 RMS 0.000000078 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= -6.28D-11 DEPred=-2.47D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.66913422D-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: 0.56774 0.43226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 -0.00000 0.00000 0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 -0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 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 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.090619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926436 6.673981 2 9 0 -1.988322 10.819622 2.821635 3 9 0 2.368684 9.374719 -0.053927 4 8 0 1.084355 8.418111 4.470993 5 7 0 1.125703 11.198079 5.088919 6 7 0 2.144351 10.918936 5.933746 7 7 0 2.700517 12.625097 4.565933 8 7 0 -0.492538 7.381481 6.490039 9 7 0 3.769653 4.254615 11.989594 10 6 0 3.060444 11.797938 5.581535 11 6 0 1.478427 12.214589 4.284373 12 6 0 -0.101721 10.427983 5.116296 13 6 0 -0.055009 9.191335 4.180185 14 6 0 -1.351364 8.339599 4.374188 15 6 0 -1.369576 7.118399 3.444114 16 6 0 -1.478640 7.879727 5.803597 17 6 0 -2.193963 7.228437 8.034301 18 6 0 -0.874669 7.012498 7.765516 19 6 0 2.985522 4.722300 11.278229 20 6 0 0.120905 6.429462 8.682174 21 6 0 -0.114480 6.371062 10.060128 22 6 0 0.818269 5.809760 10.914034 23 6 0 2.013890 5.301533 10.396979 24 6 0 2.264319 5.361413 9.023454 25 6 0 1.322299 5.921893 8.177764 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179532 9.294247 1.966889 28 6 0 1.284290 9.733447 0.659013 29 6 0 0.321845 10.524094 0.058197 30 6 0 -0.789952 10.885374 0.808470 31 6 0 -0.892052 10.445702 2.114862 32 1 0 4.019558 11.849442 6.077686 33 1 0 0.822146 12.620284 3.528124 34 1 0 0.911353 7.972162 5.323311 35 1 0 -2.207663 8.975391 4.141062 36 1 0 -2.744240 7.002582 8.934896 37 1 0 -1.027530 6.781820 10.475319 38 1 0 0.628959 5.770611 11.980287 39 1 0 3.191496 4.967124 8.624170 40 1 0 1.510945 5.962901 7.112289 41 1 0 1.954251 8.676502 2.399706 42 1 0 0.442370 10.846413 -0.968791 43 1 0 -1.578162 11.502487 0.394374 44 1 0 -0.929898 11.080881 4.842122 45 1 0 -0.239442 10.104759 6.147351 46 1 0 -0.487777 6.499157 3.616979 47 1 0 -2.260851 6.514991 3.627510 48 1 0 -1.377760 7.428469 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918431 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482529 3.870524 5.596294 2.848116 0.000000 6 N 5.978594 5.174368 6.187662 3.085023 1.352516 7 N 7.666105 5.318602 5.658461 4.507741 2.188592 8 N 2.551342 5.245510 7.415058 2.763646 4.375873 9 N 9.341927 12.661164 13.161481 9.004159 10.140093 10 C 7.255842 5.836453 6.173245 4.069577 2.084640 11 C 6.630238 4.012964 5.261013 3.821435 1.343503 12 C 4.118043 2.996350 5.826103 2.421317 1.449264 13 C 4.045252 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697654 3.803864 5.594807 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278414 17 C 1.718345 6.333308 9.531197 4.985966 5.954286 18 C 2.539999 6.338484 8.788806 4.082573 5.355815 19 C 8.187285 11.551210 12.265531 7.975708 9.148891 20 C 3.984752 7.620253 9.489284 4.755734 6.054817 21 C 4.699585 8.700388 10.838919 6.071741 7.039252 22 C 6.072198 9.922832 11.636532 6.956081 7.941062 23 C 6.758094 10.190822 11.222217 6.759763 7.983334 24 C 6.291536 9.291909 9.925541 5.608976 7.130476 25 C 4.977338 7.977223 8.987640 4.475251 6.117006 26 C 5.273798 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836246 3.613972 2.350146 4.948672 5.138931 30 C 6.924448 2.343768 3.605938 4.797342 4.699975 31 C 5.611087 1.356890 4.059933 3.683567 3.671841 32 H 8.044516 6.910645 6.815153 4.792798 3.126712 33 H 6.809647 3.411779 5.075092 4.314628 2.133282 34 H 4.117652 4.772266 5.745056 0.977366 3.241517 35 H 2.847757 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246597 10.609805 6.048826 6.882601 37 H 4.423285 8.706655 11.363204 6.571867 7.290614 38 H 6.768759 10.780704 12.682214 7.975346 8.786076 39 H 7.115193 9.734047 9.767972 5.796398 7.455891 40 H 4.919354 7.364939 7.983162 3.631319 5.625792 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867839 4.502923 2.591051 5.991665 6.106265 43 H 7.360824 2.554630 4.506213 5.763783 5.426076 44 H 4.183514 2.295841 6.145154 3.359359 2.073677 45 H 3.538821 3.824918 6.766914 2.721653 2.044321 46 H 4.193401 4.642265 5.468435 2.623609 5.181679 47 H 3.433330 4.387887 6.569902 3.940017 5.961189 48 H 4.592849 3.471637 4.882129 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447049 6.433763 0.000000 9 N 9.150305 11.239162 7.628150 0.000000 10 C 1.317543 1.358377 5.740571 9.923100 0.000000 11 C 2.200591 1.319582 5.666445 11.312884 2.087823 12 C 2.440102 3.603158 3.364682 10.016997 3.477428 13 C 3.301026 4.419553 2.966889 9.999306 4.297000 14 C 4.615759 5.900848 2.476368 10.045214 5.734269 15 C 5.743695 6.938866 3.180576 10.374881 6.789089 16 C 4.730729 6.443268 1.300711 8.885527 6.000414 17 C 6.070675 8.069043 2.302828 7.749367 7.382763 18 C 5.265940 7.383804 1.381671 6.857002 6.569271 19 C 8.226140 10.372577 6.488060 1.157424 9.084194 20 C 5.639466 7.872975 2.467409 5.383526 6.861150 21 C 6.543127 8.787681 3.729532 4.825835 7.719386 22 C 7.257096 9.502108 4.874450 3.505135 8.325933 23 C 7.175841 9.386540 5.086507 2.591364 8.153959 24 C 6.359776 8.533515 4.254307 3.505570 7.342307 25 C 5.539119 7.738072 2.876187 4.826946 6.655032 26 C 4.021796 4.375264 4.426473 11.336551 4.656877 27 C 4.393910 4.490322 5.187810 11.513524 4.782464 28 C 5.474294 5.062743 6.533738 12.828745 5.625661 29 C 6.164374 5.512893 7.204708 13.912296 6.295226 30 C 5.905905 5.415583 6.681762 13.775867 6.200038 31 C 4.901792 4.864573 5.356420 12.552744 5.428497 32 H 2.098323 2.151024 6.363311 9.627799 1.081073 33 H 3.229524 2.146008 6.160064 12.258413 3.146860 34 H 3.252138 5.042275 1.918611 8.150422 4.395661 35 H 5.092260 6.131158 3.316608 10.936795 6.147737 36 H 6.945722 8.963587 3.345303 7.701514 8.242258 37 H 6.913932 9.108406 4.065497 5.629632 8.113081 38 H 8.084698 10.307666 5.830565 3.487447 9.120571 39 H 6.615056 8.680720 4.894461 3.488268 7.478959 40 H 5.133465 7.230759 2.532491 5.639868 6.228307 41 H 4.189760 4.565179 4.939097 10.715163 4.592501 42 H 7.109643 6.236676 8.277316 14.914502 7.118040 43 H 6.699424 6.080235 7.437634 14.682640 6.964955 44 H 3.266325 3.954845 4.073386 10.943950 4.121132 45 H 2.528039 4.182864 2.756399 9.188516 3.751832 46 H 5.641805 6.970859 3.005494 9.657348 6.672813 47 H 6.642234 7.926488 3.474451 10.554655 7.748801 48 H 6.090225 6.952529 4.187054 11.338863 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976894 2.526362 1.506948 2.481668 17 C 7.239484 4.809296 4.825174 3.916770 4.664926 18 C 6.687090 4.391054 4.274783 3.672811 4.350938 19 C 10.359525 8.947363 8.921846 8.919598 9.278013 20 C 7.392646 5.362203 5.284581 4.937099 5.489393 21 C 8.369200 6.395330 6.521595 6.142877 6.775353 22 C 9.241756 7.469145 7.585670 7.340094 7.892965 23 C 9.243431 7.657800 7.619674 7.538487 7.942995 24 C 8.369142 6.821595 6.595820 6.599881 6.886307 25 C 7.401412 5.630743 5.344798 5.240322 5.575415 26 C 3.313423 2.515639 1.525462 2.537343 2.997907 27 C 3.740115 3.584094 2.536407 3.621032 3.662576 28 C 4.397384 4.719193 3.806082 4.763613 4.651696 29 C 4.696384 5.076713 4.348454 5.118537 5.091571 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103795 2.557271 3.122690 3.614677 32 H 3.131557 4.464275 5.221890 6.638352 7.639453 33 H 1.080373 2.860420 3.598927 4.874857 5.922959 34 H 4.404447 2.664626 1.930537 2.481075 3.076187 35 H 4.909195 2.737900 2.163811 1.091708 2.153264 36 H 8.162310 5.770440 5.884716 4.952553 5.661431 37 H 8.609449 6.547576 6.810306 6.305184 7.047561 38 H 10.073408 8.327027 8.544634 8.268865 8.870001 39 H 8.619408 7.278148 6.937777 7.076264 7.229408 40 H 6.861616 5.149916 4.633814 4.619383 4.805006 41 H 4.036885 3.830740 2.733548 3.865123 3.816582 42 H 5.526396 6.123676 5.431264 6.168389 6.054335 43 H 4.998192 5.062706 4.689753 5.088636 5.344591 44 H 2.719634 1.089644 2.184943 2.812690 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080916 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869689 6.254426 5.761673 10.287683 6.766972 27 C 4.877199 7.243033 6.561265 10.529262 7.377177 28 C 6.126729 8.530428 7.909934 11.864803 8.754479 29 C 6.576020 8.989376 8.553696 12.909110 9.548789 30 C 5.870221 8.219311 7.962841 12.722167 9.092856 31 C 4.531564 6.861889 6.611889 11.478685 7.764396 32 H 6.787042 7.986857 7.085073 8.883189 7.166523 33 H 5.739710 7.646866 7.230625 11.274860 8.085929 34 H 2.439525 4.188745 3.174145 7.094000 3.779775 35 H 2.120371 4.267241 4.332031 9.797811 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742007 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784774 4.022192 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289961 9.773812 6.919520 42 H 7.639159 10.054635 9.629207 13.927021 10.618565 43 H 6.511067 8.775831 8.659599 13.610895 9.864585 44 H 3.387172 5.160348 5.010092 9.858273 6.122572 45 H 2.569931 3.956509 3.547400 8.105379 4.479172 46 H 2.769311 4.791206 4.198043 8.597430 5.102113 47 H 2.685091 4.464671 4.392279 9.448370 5.588355 48 H 3.436944 5.698703 5.407165 10.257769 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070350 9.025223 7.924642 6.718107 27 C 8.701723 9.608515 9.365059 8.151016 7.068813 28 C 10.081823 10.989902 10.723906 9.488889 8.429769 29 C 10.838666 11.845699 11.705920 10.526268 9.386615 30 C 10.316416 11.422375 11.444663 10.359956 9.132592 31 C 8.962954 10.091709 10.173516 9.140094 7.882067 32 H 7.934908 8.373546 8.096549 7.338456 6.842615 33 H 9.088295 10.046637 10.107696 9.217902 8.169317 34 H 5.104242 5.995068 5.838661 4.726266 3.538416 35 H 6.797005 8.065397 8.393762 7.543024 6.170854 36 H 2.929267 4.246326 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262975 9.055520 8.680458 7.413501 6.432199 42 H 11.915364 12.911650 12.743473 11.543383 10.425193 43 H 11.040865 12.198905 12.304746 11.266698 10.006841 44 H 7.076361 8.228543 8.539507 7.771671 6.543245 45 H 5.409799 6.502848 6.797633 6.086059 4.904893 46 H 6.455225 7.445001 7.325370 6.172396 4.940686 47 H 6.782787 7.941774 8.097630 7.136114 5.821988 48 H 7.837328 8.942444 8.944966 7.838075 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611900 6.428152 7.187759 7.198989 33 H 3.166874 3.691571 4.096242 4.084692 3.606285 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094400 36 H 7.308997 8.318704 9.600881 10.029841 9.215971 37 H 8.331260 9.142034 10.507924 11.150868 10.504455 38 H 10.045621 10.629548 12.012693 12.838464 12.368655 39 H 8.148539 8.190933 9.476233 10.606164 10.581246 40 H 5.904589 6.138635 7.477510 8.484023 8.322439 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976224 4.040811 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319624 3.649006 4.727623 5.433280 5.217080 47 H 4.007773 4.724210 5.633690 5.956779 5.404699 48 H 2.671907 3.194783 3.927234 4.236243 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026264 4.983542 0.000000 35 H 2.828097 7.126637 4.779192 3.483165 0.000000 36 H 7.861204 8.797992 8.573847 5.229435 5.211596 37 H 9.129054 8.396015 9.261343 5.631995 6.806414 38 H 11.022548 9.126284 10.880919 7.017258 8.931433 39 H 9.437228 7.384889 9.494965 5.012482 8.081793 40 H 7.130510 6.481891 7.592195 2.756281 5.633056 41 H 3.363428 5.278313 4.255398 3.182954 4.521414 42 H 3.383810 7.965876 4.849031 6.933384 6.052603 43 H 2.132515 7.984665 4.102602 6.554029 4.562912 44 H 2.800505 5.158916 2.676940 3.644980 2.560714 45 H 4.099160 4.603026 3.783541 2.559559 3.028954 46 H 4.242052 7.415976 6.260350 2.653088 3.060131 47 H 4.428566 8.596701 6.840274 3.880975 2.513987 48 H 3.069156 7.887767 5.750821 3.754153 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814554 10.098918 7.350797 5.456060 42 H 11.091102 12.233118 13.909609 11.582256 9.502337 43 H 9.723652 11.145104 13.113321 11.540804 9.239046 44 H 6.056002 7.086915 9.032298 8.286603 6.107789 45 H 4.864969 5.513103 7.318613 6.655919 4.598907 46 H 5.798733 6.885351 8.468932 6.399699 4.061977 47 H 5.351613 6.963100 8.869837 7.555832 5.164778 48 H 6.691858 8.110827 9.929630 8.105723 5.719962 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490857 6.386947 6.050407 4.763259 4.411895 47 H 4.893538 6.869833 5.982838 4.908571 4.829299 48 H 3.558073 5.131260 4.544437 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454890743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000004 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2076 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 2 cycles NFock= 2 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 0.000000080 0.000000721 0.000000285 2 9 0.000000362 0.000001145 0.000000688 3 9 -0.000000400 0.000000372 -0.000000103 4 8 -0.000000152 -0.000000067 -0.000000096 5 7 0.000000689 -0.000000191 0.000000412 6 7 0.000000814 -0.000000678 0.000000126 7 7 0.000001106 -0.000000508 0.000000536 8 7 -0.000000180 0.000000123 -0.000000232 9 7 -0.000000379 -0.000002219 -0.000001071 10 6 0.000000978 -0.000000789 0.000000197 11 6 0.000000923 -0.000000073 0.000000554 12 6 0.000000489 0.000000168 0.000000377 13 6 0.000000039 0.000000353 0.000000151 14 6 -0.000000187 0.000000661 0.000000222 15 6 -0.000000644 0.000000866 -0.000000038 16 6 -0.000000233 0.000000506 0.000000023 17 6 -0.000000133 0.000000299 0.000000050 18 6 -0.000000255 -0.000000097 0.000000031 19 6 -0.000000725 -0.000001604 -0.000001278 20 6 -0.000000209 -0.000000496 -0.000000366 21 6 -0.000000080 -0.000000735 -0.000000225 22 6 0.000000025 -0.000001218 -0.000000612 23 6 -0.000000273 -0.000001412 -0.000000686 24 6 -0.000000501 -0.000001176 -0.000000572 25 6 -0.000000321 -0.000000776 -0.000000574 26 6 -0.000000010 0.000000576 0.000000236 27 6 -0.000000191 0.000000374 0.000000035 28 6 -0.000000226 0.000000577 0.000000116 29 6 -0.000000066 0.000000959 0.000000349 30 6 0.000000140 0.000001153 0.000000553 31 6 0.000000181 0.000000939 0.000000489 32 1 0.000001034 -0.000001192 0.000000135 33 1 0.000000932 0.000000225 0.000000675 34 1 -0.000000154 -0.000000139 -0.000000172 35 1 -0.000000013 0.000000964 0.000000387 36 1 -0.000000021 0.000000274 0.000000095 37 1 0.000000054 -0.000000509 -0.000000155 38 1 -0.000000061 -0.000001257 -0.000000563 39 1 -0.000000680 -0.000001347 -0.000000979 40 1 -0.000000542 -0.000000602 -0.000000621 41 1 -0.000000319 0.000000068 -0.000000169 42 1 -0.000000090 0.000001103 0.000000396 43 1 0.000000266 0.000001453 0.000000753 44 1 0.000000676 0.000000474 0.000000603 45 1 0.000000545 0.000000055 0.000000348 46 1 -0.000000810 0.000000562 -0.000000266 47 1 -0.000000798 0.000001078 -0.000000052 48 1 -0.000000680 0.000001037 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002219 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 0.000000327 RMS 0.000000066 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= 5.00D-11 DEPred=-1.09D-11 R=-4.59D+00 Trust test=-4.59D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.36370362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 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0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 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0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.749987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926408 6.673970 2 9 0 -1.988310 10.819639 2.821650 3 9 0 2.368667 9.374704 -0.053940 4 8 0 1.084354 8.418095 4.470985 5 7 0 1.125720 11.198070 5.088915 6 7 0 2.144386 10.918910 5.933716 7 7 0 2.700525 12.625097 4.565924 8 7 0 -0.492538 7.381488 6.490043 9 7 0 3.769653 4.254646 11.989614 10 6 0 3.060472 11.797917 5.581503 11 6 0 1.478429 12.214594 4.284381 12 6 0 -0.101704 10.427975 5.116301 13 6 0 -0.055005 9.191330 4.180185 14 6 0 -1.351366 8.339603 4.374190 15 6 0 -1.369592 7.118408 3.444111 16 6 0 -1.478641 7.879725 5.803597 17 6 0 -2.193973 7.228410 8.034291 18 6 0 -0.874673 7.012490 7.765515 19 6 0 2.985522 4.722325 11.278245 20 6 0 0.120901 6.429462 8.682177 21 6 0 -0.114506 6.371024 10.060125 22 6 0 0.818244 5.809730 10.914036 23 6 0 2.013889 5.301550 10.396991 24 6 0 2.264341 5.361468 9.023472 25 6 0 1.322319 5.921939 8.177778 26 6 0 0.070369 9.649149 2.730455 27 6 0 1.179526 9.294239 1.966883 28 6 0 1.284280 9.733441 0.659007 29 6 0 0.321838 10.524096 0.058198 30 6 0 -0.789951 10.885385 0.808478 31 6 0 -0.892048 10.445711 2.114870 32 1 0 4.019596 11.849412 6.077635 33 1 0 0.822133 12.620305 3.528154 34 1 0 0.911355 7.972153 5.323306 35 1 0 -2.207661 8.975403 4.141071 36 1 0 -2.744254 7.002544 8.934881 37 1 0 -1.027575 6.781745 10.475310 38 1 0 0.628916 5.770551 11.980284 39 1 0 3.191536 4.967214 8.624195 40 1 0 1.510983 5.962975 7.112306 41 1 0 1.954241 8.676485 2.399694 42 1 0 0.442360 10.846417 -0.968790 43 1 0 -1.578158 11.502506 0.394388 44 1 0 -0.929882 11.080876 4.842136 45 1 0 -0.239417 10.104747 6.147356 46 1 0 -0.487798 6.499158 3.616968 47 1 0 -2.260872 6.515007 3.627507 48 1 0 -1.377778 7.428483 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918441 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647510 4.234263 4.799948 0.000000 5 N 5.482558 3.870514 5.596296 2.848123 0.000000 6 N 5.978634 5.174358 6.187640 3.085016 1.352516 7 N 7.666134 5.318585 5.658474 4.507758 2.188592 8 N 2.551342 5.245505 7.415060 2.763646 4.375868 9 N 9.341927 12.661155 13.161495 9.004162 10.140077 10 C 7.255879 5.836438 6.173230 4.069581 2.084640 11 C 6.630259 4.012949 5.261038 3.821456 1.343503 12 C 4.118067 2.996349 5.826105 2.421318 1.449264 13 C 4.045261 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875237 2.438906 3.849366 15 C 3.697637 3.803864 5.594802 2.960660 5.057233 16 C 1.734487 4.218396 7.165715 2.938476 4.278420 17 C 1.718345 6.333313 9.531198 4.985973 5.954309 18 C 2.539999 6.338484 8.788810 4.082578 5.355823 19 C 8.187285 11.551201 12.265544 7.975710 9.148877 20 C 3.984752 7.620250 9.489290 4.755738 6.054817 21 C 4.699583 8.700393 10.838937 6.071759 7.039280 22 C 6.072197 9.922835 11.636552 6.956097 7.941082 23 C 6.758095 10.190814 11.222228 6.759766 7.983324 24 C 6.291538 9.291893 9.925540 5.608964 7.130436 25 C 4.977340 7.977207 8.987636 4.475236 6.116966 26 C 5.273804 2.369921 3.620821 2.360742 3.012516 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836247 3.613972 2.350146 4.948672 5.138927 30 C 6.924452 2.343768 3.605938 4.797342 4.699968 31 C 5.611093 1.356890 4.059933 3.683567 3.671835 32 H 8.044557 6.910630 6.815127 4.792797 3.126713 33 H 6.809659 3.411764 5.075144 4.314656 2.133282 34 H 4.117660 4.772266 5.745057 0.977366 3.241517 35 H 2.847757 2.278199 6.220959 3.355115 4.117047 36 H 2.453565 7.246603 10.609806 6.048834 6.882630 37 H 4.423282 8.706670 11.363230 6.571895 7.290669 38 H 6.768757 10.780712 12.682240 7.975368 8.786111 39 H 7.115195 9.734024 9.767963 5.796374 7.455827 40 H 4.919359 7.364915 7.983145 3.631282 5.625723 41 H 6.569716 4.507202 2.584487 2.261353 3.778458 42 H 8.867838 4.502923 2.591051 5.991665 6.106262 43 H 7.360828 2.554630 4.506214 5.763783 5.426069 44 H 4.183533 2.295839 6.145160 3.359360 2.073676 45 H 3.538854 3.824920 6.766915 2.721651 2.044322 46 H 4.193384 4.642265 5.468429 2.623609 5.181683 47 H 3.433303 4.387887 6.569897 3.940017 5.961190 48 H 4.592833 3.471636 4.882123 3.367360 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447047 6.433764 0.000000 9 N 9.150291 11.239157 7.628152 0.000000 10 C 1.317543 1.358377 5.740573 9.923093 0.000000 11 C 2.200591 1.319583 5.666443 11.312874 2.087823 12 C 2.440103 3.603158 3.364670 10.016977 3.477429 13 C 3.301019 4.419558 2.966885 9.999302 4.296997 14 C 4.615758 5.900851 2.476369 10.045218 5.734270 15 C 5.743691 6.938872 3.180588 10.374903 6.789088 16 C 4.730740 6.443277 1.300710 8.885527 6.000425 17 C 6.070713 8.069071 2.302828 7.749366 7.382801 18 C 5.265959 7.383818 1.381671 6.857002 6.569291 19 C 8.226128 10.372573 6.488061 1.157424 9.084189 20 C 5.639474 7.872984 2.467410 5.383526 6.861163 21 C 6.543173 8.787723 3.729536 4.825834 7.719437 22 C 7.257132 9.502143 4.874452 3.505134 8.325976 23 C 7.175834 9.386540 5.086508 2.591363 8.153959 24 C 6.359729 8.533481 4.254307 3.505570 7.342265 25 C 5.539073 7.738040 2.876185 4.826946 6.654993 26 C 4.021781 4.375264 4.426472 11.336551 4.656865 27 C 4.393890 4.490331 5.187811 11.513531 4.782451 28 C 5.474273 5.062749 6.533739 12.828754 5.625645 29 C 6.164354 5.512889 7.204708 13.912301 6.295207 30 C 5.905888 5.415572 6.681761 13.775866 6.200019 31 C 4.901778 4.864562 5.356417 12.552741 5.428481 32 H 2.098323 2.151024 6.363315 9.627795 1.081073 33 H 3.229524 2.146008 6.160061 12.258403 3.146860 34 H 3.252129 5.042286 1.918613 8.150422 4.395661 35 H 5.092259 6.131154 3.316607 10.936794 6.147735 36 H 6.945769 8.963621 3.345303 7.701514 8.242305 37 H 6.914011 9.108476 4.065502 5.629631 8.113165 38 H 8.084754 10.307721 5.830569 3.487447 9.120637 39 H 6.614974 8.680657 4.894459 3.488268 7.478880 40 H 5.133378 7.230694 2.532487 5.639868 6.228227 41 H 4.189742 4.565197 4.939100 10.715174 4.592493 42 H 7.109623 6.236672 8.277316 14.914509 7.118019 43 H 6.699408 6.080219 7.437632 14.682637 6.964935 44 H 3.266328 3.954841 4.073370 10.943925 4.121132 45 H 2.528047 4.182864 2.756383 9.188488 3.751837 46 H 5.641801 6.970871 3.005509 9.657377 6.672815 47 H 6.642233 7.926492 3.474465 10.554682 7.748802 48 H 6.090216 6.952531 4.187064 11.338885 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462909 2.976896 2.526364 1.506948 2.481667 17 C 7.239503 4.809311 4.825181 3.916769 4.664919 18 C 6.687098 4.391053 4.274786 3.672813 4.350943 19 C 10.359516 8.947344 8.921843 8.919601 9.278033 20 C 7.392648 5.362194 5.284580 4.937101 5.489404 21 C 8.369228 6.395343 6.521608 6.142881 6.775358 22 C 9.241778 7.469151 7.585679 7.340099 7.892975 23 C 9.243425 7.657784 7.619671 7.538491 7.943013 24 C 8.369109 6.821557 6.595805 6.599883 6.886333 25 C 7.401380 5.630705 5.344781 5.240322 5.575440 26 C 3.313432 2.515640 1.525462 2.537342 2.997906 27 C 3.740136 3.584095 2.536407 3.621031 3.662573 28 C 4.397403 4.719195 3.806082 4.763611 4.651691 29 C 4.696393 5.076715 4.348454 5.118535 5.091567 30 C 4.358239 4.386370 3.844265 4.417068 4.633860 31 C 3.668090 3.103795 2.557271 3.122689 3.614675 32 H 3.131557 4.464276 5.221886 6.638351 7.639450 33 H 1.080373 2.860419 3.598942 4.874862 5.922971 34 H 4.404458 2.664620 1.930537 2.481078 3.076195 35 H 4.909191 2.737899 2.163811 1.091708 2.153264 36 H 8.162333 5.770459 5.884724 4.952552 5.661420 37 H 8.609501 6.547610 6.810330 6.305191 7.047559 38 H 10.073446 8.327045 8.544649 8.268871 8.870007 39 H 8.619353 7.278094 6.937753 7.076264 7.229440 40 H 6.861557 5.149856 4.633782 4.619382 4.805039 41 H 4.036912 3.830742 2.733548 3.865121 3.816580 42 H 5.526405 6.123678 5.431264 6.168387 6.054330 43 H 4.998184 5.062707 4.689753 5.088635 5.344588 44 H 2.719627 1.089644 2.184942 2.812685 4.224804 45 H 3.297443 1.089273 2.176718 2.737934 4.183665 46 H 6.080930 4.222875 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717529 3.027094 2.500914 3.716476 1.399133 22 C 5.973035 4.402162 3.771708 2.451976 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933610 3.763208 2.452062 2.418972 25 C 4.161135 3.753900 2.487175 3.717286 1.398358 26 C 3.869689 6.254431 5.761675 10.287683 6.766974 27 C 4.877199 7.243037 6.561268 10.529268 7.377181 28 C 6.126728 8.530430 7.909937 11.864810 8.754483 29 C 6.576019 8.989378 8.553698 12.909114 9.548791 30 C 5.870221 8.219314 7.962842 12.722167 9.092856 31 C 4.531565 6.861893 6.611890 11.478682 7.764395 32 H 6.787055 7.986901 7.085098 8.883188 7.166541 33 H 5.739712 7.646875 7.230627 11.274851 8.085927 34 H 2.439529 4.188753 3.174151 7.094001 3.779778 35 H 2.120371 4.267240 4.332030 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820158 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066055 4.644079 2.673056 3.401434 39 H 6.184581 5.870664 4.631904 2.673274 3.401518 40 H 3.784773 4.022198 2.686916 4.590046 2.148123 41 H 4.899599 7.145159 6.289966 9.773822 6.919526 42 H 7.639158 10.054636 9.629209 13.927026 10.618568 43 H 6.511066 8.775833 8.659599 13.610892 9.864584 44 H 3.387169 5.160356 5.010085 9.858248 6.122557 45 H 2.569936 3.956530 3.547399 8.105352 4.479159 46 H 2.769311 4.791199 4.198050 8.597456 5.102128 47 H 2.685090 4.464658 4.392283 9.448394 5.588368 48 H 3.436943 5.698696 5.407169 10.257789 6.537297 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031460 9.070361 9.025223 7.924631 6.718095 27 C 8.701739 9.608530 9.365065 8.151009 7.068805 28 C 10.081838 10.989918 10.723913 9.488885 8.429762 29 C 10.838679 11.845711 11.705924 10.526262 9.386607 30 C 10.316426 11.422384 11.444663 10.359946 9.132582 31 C 8.962964 10.091716 10.173514 9.140082 7.882054 32 H 7.934970 8.373600 8.096554 7.338412 6.842575 33 H 9.088314 10.046651 10.107689 9.217874 8.169290 34 H 5.104259 5.995081 5.838662 4.726254 3.538400 35 H 6.797006 8.065398 8.393760 7.543021 6.170851 36 H 2.929260 4.246322 5.260329 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.262994 9.055539 8.680467 7.413497 6.432193 42 H 11.915377 12.911663 12.743478 11.543378 10.425186 43 H 11.040872 12.198911 12.304744 11.266687 10.006830 44 H 7.076366 8.228541 8.539485 7.771632 6.543206 45 H 5.409811 6.502850 6.797609 6.086012 4.904846 46 H 6.455234 7.445015 7.325395 6.172430 4.940718 47 H 6.782787 7.941781 8.097653 7.136151 5.822023 48 H 7.837334 8.942454 8.944984 7.838100 6.554938 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625048 5.611879 6.428127 7.187732 7.198965 33 H 3.166898 3.691614 4.096287 4.084725 3.606300 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762823 4.037546 4.989292 5.046450 4.094399 36 H 7.309003 8.318708 9.600883 10.029843 9.215974 37 H 8.331282 9.142059 10.507948 11.150889 10.504473 38 H 10.045638 10.629570 12.012715 12.838483 12.368669 39 H 8.148519 8.190917 9.476221 10.606150 10.581229 40 H 5.904563 6.138612 7.477491 8.484005 8.322419 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988577 4.921042 4.976230 4.040816 45 H 3.461033 4.488505 5.708020 6.129331 5.423661 46 H 3.319623 3.649003 4.727618 5.433276 5.217077 47 H 4.007771 4.724207 5.633685 5.956773 5.404695 48 H 2.671906 3.194780 3.927228 4.236238 3.849930 31 32 33 34 35 31 C 0.000000 32 H 6.465147 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026262 4.983558 0.000000 35 H 2.828097 7.126635 4.779186 3.483167 0.000000 36 H 7.861209 8.798048 8.573859 5.229444 5.211595 37 H 9.129072 8.396113 9.261381 5.632021 6.806418 38 H 11.022561 9.126365 10.880946 7.017277 8.931434 39 H 9.437208 7.384801 9.494920 5.012459 8.081788 40 H 7.130487 6.481806 7.592147 2.756242 5.633052 41 H 3.363428 5.278296 4.255444 3.182956 4.521413 42 H 3.383810 7.965847 4.849063 6.933385 6.052601 43 H 2.132516 7.984641 4.102604 6.554029 4.562911 44 H 2.800507 5.158918 2.676928 3.644974 2.560708 45 H 4.099161 4.603032 3.783535 2.559550 3.028957 46 H 4.242051 7.415976 6.260371 2.653099 3.060131 47 H 4.428564 8.596701 6.840281 3.880984 2.513987 48 H 3.069154 7.887757 5.750835 3.754160 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317036 0.000000 38 H 4.708562 2.455896 0.000000 39 H 6.282729 4.951772 4.298337 0.000000 40 H 4.744420 4.292372 4.950988 2.470143 0.000000 41 H 8.221107 8.814581 10.098944 7.350783 5.456036 42 H 11.091103 12.233139 13.909628 11.582243 9.502320 43 H 9.723655 11.145121 13.113332 11.540786 9.239027 44 H 6.056014 7.086940 9.032307 8.286550 6.107733 45 H 4.864994 5.513141 7.318628 6.655856 4.598838 46 H 5.798723 6.885352 8.468942 6.399740 4.062020 47 H 5.351595 6.963087 8.869836 7.555879 5.164829 48 H 6.691848 8.110826 9.929637 8.105754 5.719991 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975356 4.514476 0.000000 45 H 4.571328 7.187102 6.069810 1.770076 0.000000 46 H 3.490855 6.386942 6.050405 4.763257 4.411897 47 H 4.893536 6.869826 5.982833 4.908565 4.829301 48 H 3.558070 5.131253 4.544432 4.417566 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724522 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 3121.4451860830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000001 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 0.000000784 0.000000267 2 9 0.000000308 0.000001150 0.000000686 3 9 -0.000000472 0.000000421 -0.000000037 4 8 -0.000000194 0.000000043 -0.000000152 5 7 0.000000833 -0.000000174 0.000000341 6 7 0.000000713 -0.000000651 0.000000253 7 7 0.000000974 -0.000000579 0.000000354 8 7 -0.000000151 -0.000000152 0.000000058 9 7 -0.000000542 -0.000002111 -0.000001247 10 6 0.000000944 -0.000000775 0.000000338 11 6 0.000000947 -0.000000038 0.000000459 12 6 0.000000504 0.000000259 0.000000427 13 6 0.000000127 0.000000288 0.000000253 14 6 -0.000000171 0.000000680 0.000000110 15 6 -0.000000660 0.000000820 -0.000000075 16 6 -0.000000261 0.000000530 0.000000181 17 6 0.000000005 0.000000286 0.000000109 18 6 -0.000000073 -0.000000018 -0.000000301 19 6 -0.000000117 -0.000001977 -0.000000695 20 6 -0.000000252 -0.000000523 -0.000000334 21 6 -0.000000096 -0.000000629 -0.000000420 22 6 -0.000000368 -0.000000985 -0.000000460 23 6 -0.000000362 -0.000001355 -0.000000812 24 6 -0.000000507 -0.000001196 -0.000001049 25 6 -0.000000537 -0.000000757 -0.000000602 26 6 0.000000037 0.000000516 0.000000204 27 6 -0.000000224 0.000000377 0.000000059 28 6 -0.000000117 0.000000554 0.000000006 29 6 -0.000000066 0.000000951 0.000000389 30 6 0.000000111 0.000001145 0.000000568 31 6 0.000000176 0.000000959 0.000000442 32 1 0.000001044 -0.000001183 0.000000169 33 1 0.000001007 0.000000167 0.000000686 34 1 -0.000000223 -0.000000114 -0.000000181 35 1 -0.000000032 0.000000978 0.000000365 36 1 -0.000000034 0.000000295 0.000000091 37 1 0.000000133 -0.000000472 -0.000000150 38 1 0.000000001 -0.000001225 -0.000000475 39 1 -0.000000626 -0.000001430 -0.000000961 40 1 -0.000000553 -0.000000654 -0.000000552 41 1 -0.000000310 0.000000080 -0.000000141 42 1 -0.000000076 0.000001108 0.000000396 43 1 0.000000262 0.000001448 0.000000757 44 1 0.000000683 0.000000465 0.000000631 45 1 0.000000548 0.000000013 0.000000341 46 1 -0.000000793 0.000000570 -0.000000255 47 1 -0.000000793 0.000001077 -0.000000048 48 1 -0.000000678 0.000001033 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 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 0.000000333 RMS 0.000000066 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= -6.37D-12 DEPred=-2.75D-11 R= 2.32D-01 Trust test= 2.32D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.02638629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362056D-03 Quartic linear search produced a step of -0.42008. Iteration 1 RMS(Cart)= 0.00001886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 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1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 -0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 -0.00000 0.00000 0.01500 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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=-2.061878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926431 6.673979 2 9 0 -1.988314 10.819628 2.821642 3 9 0 2.368680 9.374711 -0.053931 4 8 0 1.084357 8.418103 4.470991 5 7 0 1.125709 11.198079 5.088913 6 7 0 2.144374 10.918928 5.933718 7 7 0 2.700507 12.625115 4.565923 8 7 0 -0.492538 7.381483 6.490042 9 7 0 3.769646 4.254614 11.989603 10 6 0 3.060456 11.797940 5.581505 11 6 0 1.478415 12.214605 4.284377 12 6 0 -0.101711 10.427979 5.116299 13 6 0 -0.055005 9.191332 4.180186 14 6 0 -1.351363 8.339600 4.374190 15 6 0 -1.369580 7.118402 3.444115 16 6 0 -1.478639 7.879728 5.803598 17 6 0 -2.193965 7.228432 8.034300 18 6 0 -0.874670 7.012496 7.765518 19 6 0 2.985517 4.722300 11.278237 20 6 0 0.120903 6.429461 8.682177 21 6 0 -0.114492 6.371043 10.060128 22 6 0 0.818256 5.809741 10.914036 23 6 0 2.013886 5.301533 10.396985 24 6 0 2.264326 5.361431 9.023463 25 6 0 1.322307 5.921910 8.177772 26 6 0 0.070372 9.649148 2.730455 27 6 0 1.179532 9.294242 1.966888 28 6 0 1.284288 9.733442 0.659011 29 6 0 0.321844 10.524092 0.058198 30 6 0 -0.789949 10.885375 0.808473 31 6 0 -0.892048 10.445704 2.114866 32 1 0 4.019578 11.849442 6.077640 33 1 0 0.822118 12.620309 3.528147 34 1 0 0.911356 7.972157 5.323310 35 1 0 -2.207659 8.975396 4.141066 36 1 0 -2.744244 7.002576 8.934893 37 1 0 -1.027550 6.781786 10.475317 38 1 0 0.628937 5.770578 11.980287 39 1 0 3.191510 4.967156 8.624182 40 1 0 1.510961 5.962931 7.112298 41 1 0 1.954250 8.676494 2.399702 42 1 0 0.442368 10.846411 -0.968791 43 1 0 -1.578158 11.502491 0.394379 44 1 0 -0.929891 11.080875 4.842131 45 1 0 -0.239424 10.104753 6.147355 46 1 0 -0.487784 6.499156 3.616977 47 1 0 -2.260858 6.514998 3.627511 48 1 0 -1.377764 7.428473 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482539 3.870515 5.596293 2.848124 0.000000 6 N 5.978616 5.174359 6.187638 3.085018 1.352516 7 N 7.666114 5.318585 5.658471 4.507761 2.188592 8 N 2.551342 5.245508 7.415059 2.763647 4.375877 9 N 9.341927 12.661162 13.161490 9.004163 10.140101 10 C 7.255860 5.836439 6.173228 4.069584 2.084640 11 C 6.630240 4.012949 5.261035 3.821457 1.343503 12 C 4.118049 2.996350 5.826104 2.421318 1.449264 13 C 4.045254 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875238 2.438906 3.849366 15 C 3.697649 3.803864 5.594805 2.960660 5.057233 16 C 1.734487 4.218394 7.165716 2.938475 4.278418 17 C 1.718345 6.333308 9.531198 4.985969 5.954296 18 C 2.539999 6.338483 8.788809 4.082576 5.355823 19 C 8.187285 11.551208 12.265539 7.975711 9.148898 20 C 3.984752 7.620252 9.489288 4.755737 6.054825 21 C 4.699584 8.700391 10.838928 6.071750 7.039273 22 C 6.072197 9.922834 11.636543 6.956090 7.941081 23 C 6.758095 10.190820 11.222224 6.759766 7.983342 24 C 6.291537 9.291902 9.925543 5.608973 7.130470 25 C 4.977339 7.977216 8.987639 4.475246 6.116998 26 C 5.273799 2.369921 3.620821 2.360742 3.012516 27 C 6.427628 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668440 29 C 7.836245 3.613972 2.350146 4.948672 5.138925 30 C 6.924447 2.343768 3.605938 4.797342 4.699967 31 C 5.611087 1.356890 4.059933 3.683567 3.671834 32 H 8.044539 6.910630 6.815125 4.792800 3.126712 33 H 6.809640 3.411763 5.075140 4.314656 2.133282 34 H 4.117655 4.772266 5.745056 0.977366 3.241522 35 H 2.847756 2.278198 6.220959 3.355115 4.117048 36 H 2.453565 7.246597 10.609806 6.048829 6.882613 37 H 4.423284 8.706663 11.363217 6.571881 7.290646 38 H 6.768758 10.780709 12.682227 7.975358 8.786102 39 H 7.115194 9.734037 9.767970 5.796389 7.455875 40 H 4.919357 7.364928 7.983155 3.631303 5.625770 41 H 6.569715 4.507202 2.584488 2.261353 3.778456 42 H 8.867837 4.502923 2.591051 5.991665 6.106259 43 H 7.360823 2.554630 4.506214 5.763783 5.426068 44 H 4.183512 2.295841 6.145160 3.359359 2.073676 45 H 3.538834 3.824922 6.766913 2.721650 2.044322 46 H 4.193396 4.642266 5.468434 2.623609 5.181683 47 H 3.433322 4.387887 6.569901 3.940017 5.961191 48 H 4.592844 3.471637 4.882127 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447058 6.433774 0.000000 9 N 9.150319 11.239189 7.628151 0.000000 10 C 1.317543 1.358377 5.740583 9.923126 0.000000 11 C 2.200591 1.319582 5.666452 11.312899 2.087823 12 C 2.440103 3.603158 3.364677 10.016993 3.477429 13 C 3.301020 4.419559 2.966888 9.999307 4.296998 14 C 4.615760 5.900851 2.476368 10.045216 5.734271 15 C 5.743693 6.938873 3.180579 10.374888 6.789090 16 C 4.730739 6.443276 1.300710 8.885527 6.000424 17 C 6.070700 8.069057 2.302828 7.749366 7.382787 18 C 5.265960 7.383819 1.381671 6.857002 6.569292 19 C 8.226154 10.372602 6.488060 1.157424 9.084220 20 C 5.639485 7.872994 2.467410 5.383526 6.861174 21 C 6.543165 8.787715 3.729534 4.825834 7.719428 22 C 7.257131 9.502143 4.874451 3.505135 8.325976 23 C 7.175856 9.386564 5.086507 2.591363 8.153984 24 C 6.359772 8.533523 4.254307 3.505570 7.342312 25 C 5.539112 7.738077 2.876185 4.826946 6.655035 26 C 4.021781 4.375264 4.426473 11.336554 4.656866 27 C 4.393889 4.490330 5.187811 11.513529 4.782451 28 C 5.474272 5.062747 6.533739 12.828752 5.625644 29 C 6.164353 5.512888 7.204709 13.912301 6.295206 30 C 5.905888 5.415571 6.681762 13.775869 6.200018 31 C 4.901778 4.864562 5.356419 12.552745 5.428482 32 H 2.098323 2.151024 6.363327 9.627834 1.081073 33 H 3.229524 2.146008 6.160068 12.258426 3.146860 34 H 3.252137 5.042293 1.918613 8.150424 4.395670 35 H 5.092260 6.131154 3.316608 10.936795 6.147736 36 H 6.945751 8.963602 3.345303 7.701514 8.242285 37 H 6.913984 9.108448 4.065500 5.629632 8.113137 38 H 8.084743 10.307709 5.830567 3.487447 9.120624 39 H 6.615035 8.680719 4.894459 3.488268 7.478949 40 H 5.133437 7.230749 2.532488 5.639868 6.228289 41 H 4.189740 4.565197 4.939099 10.715171 4.592493 42 H 7.109621 6.236669 8.277316 14.914508 7.118018 43 H 6.699408 6.080217 7.437633 14.682641 6.964934 44 H 3.266327 3.954840 4.073376 10.943941 4.121132 45 H 2.528046 4.182863 2.756393 9.188505 3.751836 46 H 5.641802 6.970873 3.005499 9.657357 6.672817 47 H 6.642234 7.926494 3.474455 10.554663 7.748804 48 H 6.090217 6.952533 4.187057 11.338869 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462907 2.976893 2.526363 1.506948 2.481668 17 C 7.239490 4.809299 4.825176 3.916769 4.664924 18 C 6.687098 4.391053 4.274784 3.672812 4.350940 19 C 10.359539 8.947358 8.921847 8.919599 9.278019 20 C 7.392656 5.362200 5.284581 4.937100 5.489396 21 C 8.369221 6.395337 6.521602 6.142879 6.775354 22 C 9.241778 7.469150 7.585676 7.340097 7.892968 23 C 9.243444 7.657796 7.619674 7.538489 7.943001 24 C 8.369144 6.821581 6.595815 6.599882 6.886316 25 C 7.401411 5.630727 5.344792 5.240321 5.575424 26 C 3.313431 2.515640 1.525462 2.537342 2.997907 27 C 3.740134 3.584095 2.536407 3.621032 3.662575 28 C 4.397400 4.719194 3.806082 4.763612 4.651694 29 C 4.696391 5.076714 4.348454 5.118536 5.091569 30 C 4.358237 4.386371 3.844265 4.417068 4.633861 31 C 3.668089 3.103796 2.557271 3.122689 3.614676 32 H 3.131557 4.464276 5.221887 6.638353 7.639452 33 H 1.080373 2.860419 3.598942 4.874861 5.922971 34 H 4.404464 2.664624 1.930537 2.481076 3.076189 35 H 4.909190 2.737899 2.163811 1.091708 2.153264 36 H 8.162315 5.770444 5.884718 4.952552 5.661428 37 H 8.609478 6.547592 6.810318 6.305188 7.047559 38 H 10.073436 8.327038 8.544642 8.268868 8.870002 39 H 8.619403 7.278127 6.937768 7.076263 7.229419 40 H 6.861604 5.149890 4.633800 4.619382 4.805018 41 H 4.036910 3.830741 2.733548 3.865123 3.816582 42 H 5.526403 6.123678 5.431264 6.168388 6.054333 43 H 4.998182 5.062707 4.689753 5.088635 5.344589 44 H 2.719627 1.089644 2.184942 2.812684 4.224804 45 H 3.297443 1.089273 2.176718 2.737934 4.183665 46 H 6.080930 4.222874 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753898 2.487174 3.717286 1.398358 26 C 3.869689 6.254427 5.761674 10.287686 6.766974 27 C 4.877199 7.243035 6.561267 10.529267 7.377179 28 C 6.126728 8.530428 7.909935 11.864808 8.754481 29 C 6.576019 8.989376 8.553697 12.909114 9.548790 30 C 5.870220 8.219311 7.962841 12.722169 9.092856 31 C 4.531564 6.861889 6.611889 11.478686 7.764396 32 H 6.787055 7.986887 7.085100 8.883223 7.166553 33 H 5.739710 7.646862 7.230626 11.274872 8.085934 34 H 2.439528 4.188749 3.174148 7.094002 3.779777 35 H 2.120371 4.267240 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820156 2.742003 2.723896 4.581579 2.158339 38 H 6.858708 5.066057 4.644080 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022196 2.686915 4.590047 2.148123 41 H 4.899599 7.145157 6.289964 9.773819 6.919524 42 H 7.639158 10.054634 9.629207 13.927025 10.618567 43 H 6.511065 8.775830 8.659598 13.610896 9.864585 44 H 3.387165 5.160343 5.010084 9.858263 6.122562 45 H 2.569934 3.956516 3.547399 8.105368 4.479166 46 H 2.769311 4.791204 4.198045 8.597438 5.102118 47 H 2.685091 4.464668 4.392280 9.448377 5.588359 48 H 3.436944 5.698701 5.407167 10.257775 6.537289 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070357 9.025225 7.924639 6.718102 27 C 8.701732 9.608524 9.365063 8.151014 7.068811 28 C 10.081831 10.989911 10.723911 9.488889 8.429767 29 C 10.838672 11.845706 11.705924 10.526266 9.386612 30 C 10.316422 11.422381 11.444664 10.359952 9.132588 31 C 8.962960 10.091713 10.173517 9.140089 7.882062 32 H 7.934961 8.373600 8.096583 7.338465 6.842621 33 H 9.088308 10.046651 10.107706 9.217905 8.169317 34 H 5.104251 5.995075 5.838663 4.726262 3.538410 35 H 6.797007 8.065398 8.393762 7.543023 6.170853 36 H 2.929263 4.246324 5.260329 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262985 9.055530 8.680464 7.413501 6.432198 42 H 11.915371 12.911658 12.743477 11.543382 10.425191 43 H 11.040869 12.198909 12.304747 11.266694 10.006836 44 H 7.076361 8.228541 8.539497 7.771653 6.543226 45 H 5.409805 6.502850 6.797623 6.086038 4.904872 46 H 6.455227 7.445005 7.325378 6.172408 4.940697 47 H 6.782785 7.941774 8.097637 7.136127 5.822001 48 H 7.837330 8.942446 8.944971 7.838084 6.554923 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625049 5.611879 6.428126 7.187731 7.198965 33 H 3.166896 3.691611 4.096284 4.084722 3.606297 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046450 4.094398 36 H 7.308999 8.318705 9.600882 10.029840 9.215970 37 H 8.331271 9.142046 10.507936 11.150878 10.504464 38 H 10.045630 10.629559 12.012704 12.838474 12.368662 39 H 8.148532 8.190928 9.476229 10.606159 10.581240 40 H 5.904578 6.138626 7.477502 8.484015 8.322430 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976231 4.040817 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649006 4.727622 5.433279 5.217079 47 H 4.007772 4.724210 5.633688 5.956776 5.404697 48 H 2.671907 3.194782 3.927231 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465147 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026271 4.983562 0.000000 35 H 2.828096 7.126636 4.779185 3.483166 0.000000 36 H 7.861204 8.798028 8.573842 5.229439 5.211595 37 H 9.129063 8.396082 9.261360 5.632008 6.806417 38 H 11.022555 9.126351 10.880937 7.017269 8.931434 39 H 9.437220 7.384879 9.494964 5.012474 8.081791 40 H 7.130500 6.481874 7.592188 2.756264 5.633054 41 H 3.363428 5.278296 4.255442 3.182955 4.521413 42 H 3.383810 7.965846 4.849060 6.933384 6.052601 43 H 2.132515 7.984640 4.102602 6.554029 4.562910 44 H 2.800509 5.158917 2.676929 3.644976 2.560708 45 H 4.099162 4.603031 3.783535 2.559553 3.028959 46 H 4.242052 7.415979 6.260371 2.653091 3.060131 47 H 4.428565 8.596704 6.840281 3.880978 2.513987 48 H 3.069155 7.887760 5.750835 3.754155 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317043 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744416 4.292371 4.950988 2.470143 0.000000 41 H 8.221105 8.814567 10.098931 7.350792 5.456051 42 H 11.091101 12.233128 13.909619 11.582252 9.502329 43 H 9.723650 11.145112 13.113328 11.540797 9.239037 44 H 6.055997 7.086923 9.032301 8.286580 6.107762 45 H 4.864977 5.513121 7.318622 6.655891 4.598874 46 H 5.798731 6.885350 8.468934 6.399713 4.061993 47 H 5.351608 6.963094 8.869834 7.555849 5.164798 48 H 6.691855 8.110826 9.929632 8.105734 5.719972 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975357 4.514478 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490858 6.386946 6.050406 4.763256 4.411895 47 H 4.893538 6.869829 5.982835 4.908565 4.829302 48 H 3.558073 5.131257 4.544434 4.417567 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450730428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2739 2609. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 839. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000047 0.000000721 0.000000305 2 9 0.000000396 0.000001132 0.000000656 3 9 -0.000000426 0.000000391 -0.000000075 4 8 -0.000000095 0.000000002 -0.000000125 5 7 0.000000760 -0.000000185 0.000000438 6 7 0.000000661 -0.000000588 0.000000158 7 7 0.000001105 -0.000000549 0.000000491 8 7 -0.000000188 0.000000120 -0.000000263 9 7 -0.000000555 -0.000002088 -0.000001243 10 6 0.000000973 -0.000000755 0.000000215 11 6 0.000000965 -0.000000201 0.000000534 12 6 0.000000595 0.000000274 0.000000400 13 6 -0.000000057 0.000000268 0.000000177 14 6 -0.000000198 0.000000693 0.000000210 15 6 -0.000000654 0.000000870 -0.000000021 16 6 -0.000000138 0.000000450 0.000000149 17 6 -0.000000223 0.000000271 0.000000085 18 6 -0.000000194 -0.000000023 -0.000000157 19 6 -0.000000250 -0.000001909 -0.000000834 20 6 -0.000000223 -0.000000536 -0.000000265 21 6 -0.000000108 -0.000000667 -0.000000254 22 6 -0.000000173 -0.000001100 -0.000000567 23 6 -0.000000385 -0.000001324 -0.000000882 24 6 -0.000000480 -0.000001190 -0.000000745 25 6 -0.000000365 -0.000000814 -0.000000619 26 6 0.000000033 0.000000552 0.000000207 27 6 -0.000000147 0.000000350 0.000000010 28 6 -0.000000205 0.000000569 0.000000084 29 6 -0.000000049 0.000000960 0.000000365 30 6 0.000000147 0.000001147 0.000000544 31 6 0.000000030 0.000001017 0.000000497 32 1 0.000001043 -0.000001188 0.000000153 33 1 0.000000948 0.000000221 0.000000648 34 1 -0.000000194 -0.000000175 -0.000000131 35 1 -0.000000012 0.000000959 0.000000368 36 1 -0.000000022 0.000000268 0.000000094 37 1 0.000000089 -0.000000510 -0.000000159 38 1 -0.000000036 -0.000001257 -0.000000498 39 1 -0.000000652 -0.000001367 -0.000000966 40 1 -0.000000544 -0.000000609 -0.000000617 41 1 -0.000000324 0.000000066 -0.000000159 42 1 -0.000000085 0.000001107 0.000000398 43 1 0.000000271 0.000001455 0.000000759 44 1 0.000000638 0.000000489 0.000000602 45 1 0.000000541 0.000000008 0.000000348 46 1 -0.000000791 0.000000557 -0.000000259 47 1 -0.000000789 0.000001081 -0.000000049 48 1 -0.000000679 0.000001040 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002088 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 0.000000136 RMS 0.000000034 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= -5.91D-12 DEPred=-2.06D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.86604621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14217 0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11342 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27259 0.00000 0.00000 -0.00000 -0.00000 1.27259 D6 -0.83469 -0.00000 0.00000 -0.00000 -0.00000 -0.83469 D7 -2.93360 0.00000 0.00000 -0.00000 -0.00000 -2.93360 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 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0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.954601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926413 6.673973 2 9 0 -1.988313 10.819637 2.821646 3 9 0 2.368670 9.374706 -0.053936 4 8 0 1.084352 8.418099 4.470987 5 7 0 1.125717 11.198070 5.088916 6 7 0 2.144377 10.918915 5.933726 7 7 0 2.700529 12.625091 4.565927 8 7 0 -0.492540 7.381487 6.490042 9 7 0 3.769656 4.254644 11.989609 10 6 0 3.060467 11.797918 5.581513 11 6 0 1.478434 12.214589 4.284378 12 6 0 -0.101708 10.427978 5.116300 13 6 0 -0.055008 9.191332 4.180185 14 6 0 -1.351367 8.339603 4.374190 15 6 0 -1.369591 7.118407 3.444112 16 6 0 -1.478642 7.879726 5.803597 17 6 0 -2.193972 7.228414 8.034293 18 6 0 -0.874673 7.012491 7.765515 19 6 0 2.985524 4.722323 11.278241 20 6 0 0.120902 6.429462 8.682176 21 6 0 -0.114502 6.371028 10.060125 22 6 0 0.818249 5.809733 10.914034 23 6 0 2.013891 5.301549 10.396987 24 6 0 2.264339 5.361463 9.023468 25 6 0 1.322317 5.921935 8.177774 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179526 9.294239 1.966885 28 6 0 1.284282 9.733441 0.659009 29 6 0 0.321840 10.524095 0.058198 30 6 0 -0.789951 10.885383 0.808476 31 6 0 -0.892049 10.445710 2.114868 32 1 0 4.019587 11.849414 6.077652 33 1 0 0.822143 12.620295 3.528143 34 1 0 0.911352 7.972155 5.323307 35 1 0 -2.207663 8.975402 4.141070 36 1 0 -2.744252 7.002549 8.934884 37 1 0 -1.027569 6.781753 10.475311 38 1 0 0.628922 5.770557 11.980283 39 1 0 3.191533 4.967207 8.624190 40 1 0 1.510979 5.962969 7.112303 41 1 0 1.954242 8.676487 2.399697 42 1 0 0.442363 10.846415 -0.968790 43 1 0 -1.578158 11.502503 0.394384 44 1 0 -0.929884 11.080879 4.842132 45 1 0 -0.239424 10.104751 6.147355 46 1 0 -0.487796 6.499159 3.616970 47 1 0 -2.260870 6.515005 3.627509 48 1 0 -1.377777 7.428481 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918442 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482553 3.870518 5.596295 2.848120 0.000000 6 N 5.978625 5.174362 6.187648 3.085018 1.352515 7 N 7.666129 5.318592 5.658469 4.507751 2.188592 8 N 2.551342 5.245507 7.415058 2.763645 4.375868 9 N 9.341928 12.661157 13.161488 9.004159 10.140076 10 C 7.255871 5.836444 6.173235 4.069579 2.084640 11 C 6.630258 4.012955 5.261029 3.821447 1.343503 12 C 4.118064 2.996350 5.826104 2.421318 1.449264 13 C 4.045260 2.869613 4.882174 1.407336 2.499381 14 C 2.847166 2.994438 5.875237 2.438906 3.849366 15 C 3.697640 3.803865 5.594803 2.960660 5.057232 16 C 1.734487 4.218397 7.165715 2.938475 4.278418 17 C 1.718345 6.333314 9.531197 4.985971 5.954305 18 C 2.539999 6.338485 8.788808 4.082576 5.355820 19 C 8.187285 11.551203 12.265538 7.975708 9.148875 20 C 3.984752 7.620251 9.489287 4.755736 6.054815 21 C 4.699584 8.700395 10.838932 6.071755 7.039275 22 C 6.072197 9.922836 11.636546 6.956094 7.941078 23 C 6.758095 10.190816 11.222223 6.759764 7.983322 24 C 6.291538 9.291895 9.925536 5.608964 7.130437 25 C 4.977340 7.977210 8.987633 4.475236 6.116968 26 C 5.273803 2.369921 3.620821 2.360742 3.012518 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590389 4.070221 1.346432 4.037484 4.668443 29 C 7.836248 3.613973 2.350146 4.948672 5.138929 30 C 6.924453 2.343768 3.605938 4.797342 4.699971 31 C 5.611093 1.356890 4.059933 3.683567 3.671837 32 H 8.044547 6.910636 6.815136 4.792796 3.126712 33 H 6.809661 3.411770 5.075125 4.314645 2.133282 34 H 4.117658 4.772266 5.745056 0.977366 3.241515 35 H 2.847758 2.278200 6.220959 3.355115 4.117048 36 H 2.453565 7.246605 10.609806 6.048832 6.882625 37 H 4.423282 8.706671 11.363225 6.571891 7.290662 38 H 6.768757 10.780713 12.682234 7.975364 8.786106 39 H 7.115195 9.734026 9.767959 5.796375 7.455830 40 H 4.919358 7.364917 7.983142 3.631284 5.625727 41 H 6.569715 4.507202 2.584488 2.261352 3.778456 42 H 8.867840 4.502923 2.591051 5.991665 6.106263 43 H 7.360829 2.554630 4.506214 5.763783 5.426072 44 H 4.183533 2.295840 6.145159 3.359359 2.073677 45 H 3.538848 3.824920 6.766914 2.721651 2.044321 46 H 4.193387 4.642265 5.468429 2.623609 5.181681 47 H 3.433307 4.387888 6.569898 3.940017 5.961190 48 H 4.592836 3.471636 4.882126 3.367361 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447045 6.433761 0.000000 9 N 9.150287 11.239149 7.628152 0.000000 10 C 1.317543 1.358377 5.740569 9.923085 0.000000 11 C 2.200591 1.319582 5.666442 11.312869 2.087823 12 C 2.440103 3.603158 3.364673 10.016980 3.477428 13 C 3.301021 4.419556 2.966886 9.999302 4.296998 14 C 4.615758 5.900850 2.476369 10.045217 5.734270 15 C 5.743693 6.938869 3.180585 10.374899 6.789088 16 C 4.730736 6.443274 1.300710 8.885528 6.000421 17 C 6.070704 8.069066 2.302828 7.749367 7.382792 18 C 5.265952 7.383814 1.381671 6.857003 6.569284 19 C 8.226124 10.372566 6.488061 1.157424 9.084182 20 C 5.639469 7.872979 2.467410 5.383527 6.861156 21 C 6.543163 8.787714 3.729535 4.825834 7.719425 22 C 7.257122 9.502134 4.874452 3.505135 8.325964 23 C 7.175829 9.386533 5.086508 2.591364 8.153951 24 C 6.359730 8.533476 4.254307 3.505570 7.342262 25 C 5.539074 7.738037 2.876185 4.826946 6.654991 26 C 4.021786 4.375264 4.426472 11.336550 4.656870 27 C 4.393897 4.490327 5.187810 11.513527 4.782456 28 C 5.474281 5.062747 6.533737 12.828749 5.625651 29 C 6.164361 5.512891 7.204708 13.912298 6.295214 30 C 5.905894 5.415577 6.681761 13.775865 6.200026 31 C 4.901783 4.864566 5.356418 12.552741 5.428488 32 H 2.098323 2.151024 6.363311 9.627784 1.081073 33 H 3.229524 2.146008 6.160061 12.258399 3.146860 34 H 3.252130 5.042280 1.918612 8.150421 4.395659 35 H 5.092259 6.131156 3.316607 10.936794 6.147736 36 H 6.945758 8.963615 3.345303 7.701515 8.242294 37 H 6.913996 9.108465 4.065502 5.629632 8.113150 38 H 8.084742 10.307710 5.830568 3.487447 9.120622 39 H 6.614980 8.680655 4.894458 3.488269 7.478881 40 H 5.133384 7.230694 2.532487 5.639868 6.228231 41 H 4.189748 4.565191 4.939097 10.715168 4.592496 42 H 7.109630 6.236673 8.277315 14.914504 7.118027 43 H 6.699414 6.080225 7.437633 14.682636 6.964942 44 H 3.266327 3.954842 4.073374 10.943929 4.121132 45 H 2.528044 4.182864 2.756387 9.188493 3.751835 46 H 5.641802 6.970866 3.005505 9.657371 6.672813 47 H 6.642233 7.926491 3.474461 10.554676 7.748801 48 H 6.090219 6.952531 4.187062 11.338881 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918801 2.562606 1.535154 0.000000 16 C 5.462908 2.976896 2.526363 1.506948 2.481667 17 C 7.239501 4.809310 4.825180 3.916769 4.664919 18 C 6.687095 4.391055 4.274785 3.672812 4.350941 19 C 10.359512 8.947347 8.921842 8.919600 9.278029 20 C 7.392646 5.362196 5.284580 4.937100 5.489401 21 C 8.369224 6.395343 6.521606 6.142881 6.775356 22 C 9.241773 7.469151 7.585678 7.340098 7.892972 23 C 9.243421 7.657786 7.619671 7.538490 7.943010 24 C 8.369107 6.821562 6.595805 6.599882 6.886328 25 C 7.401379 5.630710 5.344783 5.240321 5.575435 26 C 3.313429 2.515640 1.525462 2.537342 2.997906 27 C 3.740128 3.584095 2.536407 3.621031 3.662573 28 C 4.397396 4.719194 3.806082 4.763612 4.651692 29 C 4.696389 5.076714 4.348454 5.118536 5.091568 30 C 4.358239 4.386370 3.844265 4.417069 4.633861 31 C 3.668091 3.103795 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221887 6.638351 7.639450 33 H 1.080373 2.860419 3.598936 4.874860 5.922967 34 H 4.404452 2.664621 1.930537 2.481077 3.076193 35 H 4.909193 2.737900 2.163811 1.091708 2.153264 36 H 8.162330 5.770457 5.884723 4.952552 5.661421 37 H 8.609496 6.547608 6.810327 6.305190 7.047558 38 H 10.073440 8.327044 8.544647 8.268870 8.870005 39 H 8.619352 7.278100 6.937754 7.076263 7.229434 40 H 6.861558 5.149863 4.633784 4.619381 4.805033 41 H 4.036902 3.830741 2.733548 3.865121 3.816580 42 H 5.526402 6.123678 5.431264 6.168388 6.054332 43 H 4.998187 5.062707 4.689753 5.088636 5.344589 44 H 2.719629 1.089644 2.184942 2.812687 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183664 46 H 6.080923 4.222874 2.784297 2.169418 1.091289 47 H 6.848294 4.710609 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737552 6.605367 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717529 3.027094 2.500914 3.716477 1.399133 22 C 5.973035 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933610 3.763208 2.452062 2.418972 25 C 4.161135 3.753900 2.487175 3.717286 1.398358 26 C 3.869689 6.254430 5.761675 10.287682 6.766973 27 C 4.877199 7.243036 6.561266 10.529264 7.377179 28 C 6.126728 8.530429 7.909935 11.864806 8.754481 29 C 6.576020 8.989378 8.553697 12.909111 9.548790 30 C 5.870222 8.219315 7.962842 12.722166 9.092856 31 C 4.531565 6.861894 6.611891 11.478682 7.764396 32 H 6.787051 7.986889 7.085089 8.883177 7.166531 33 H 5.739712 7.646877 7.230627 11.274848 8.085926 34 H 2.439528 4.188751 3.174148 7.094000 3.779776 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820158 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644080 2.673056 3.401434 39 H 6.184581 5.870664 4.631904 2.673274 3.401518 40 H 3.784773 4.022198 2.686916 4.590047 2.148123 41 H 4.899598 7.145157 6.289963 9.773817 6.919523 42 H 7.639158 10.054636 9.629208 13.927022 10.618567 43 H 6.511068 8.775835 8.659600 13.610892 9.864585 44 H 3.387171 5.160358 5.010089 9.858253 6.122562 45 H 2.569935 3.956527 3.547401 8.105357 4.479163 46 H 2.769311 4.791199 4.198048 8.597451 5.102125 47 H 2.685090 4.464659 4.392281 9.448389 5.588364 48 H 3.436943 5.698697 5.407168 10.257786 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031458 9.070359 9.025222 7.924631 6.718095 27 C 8.701736 9.608527 9.365061 8.151007 7.068803 28 C 10.081835 10.989914 10.723909 9.488882 8.429760 29 C 10.838676 11.845709 11.705921 10.526259 9.386605 30 C 10.316426 11.422383 11.444662 10.359945 9.132582 31 C 8.962964 10.091715 10.173514 9.140082 7.882055 32 H 7.934954 8.373584 8.096543 7.338408 6.842572 33 H 9.088313 10.046649 10.107687 9.217872 8.169288 34 H 5.104256 5.995078 5.838661 4.726254 3.538400 35 H 6.797007 8.065398 8.393761 7.543021 6.170851 36 H 2.929261 4.246323 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388148 2.140540 1.082823 41 H 8.262990 9.055534 8.680462 7.413493 6.432190 42 H 11.915375 12.911661 12.743475 11.543376 10.425185 43 H 11.040873 12.198911 12.304744 11.266687 10.006831 44 H 7.076369 8.228544 8.539490 7.771638 6.543212 45 H 5.409812 6.502852 6.797614 6.086019 4.904854 46 H 6.455231 7.445012 7.325390 6.172424 4.940711 47 H 6.782785 7.941777 8.097647 7.136144 5.822017 48 H 7.837332 8.942451 8.944980 7.838095 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625054 5.611887 6.428136 7.187742 7.198974 33 H 3.166889 3.691598 4.096270 4.084713 3.606294 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989293 5.046452 4.094400 36 H 7.309002 8.318707 9.600883 10.029843 9.215975 37 H 8.331280 9.142055 10.507945 11.150887 10.504472 38 H 10.045636 10.629565 12.012710 12.838479 12.368667 39 H 8.148519 8.190915 9.476218 10.606147 10.581229 40 H 5.904564 6.138611 7.477490 8.484004 8.322420 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976228 4.040815 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319622 3.649002 4.727618 5.433275 5.217077 47 H 4.007772 4.724208 5.633686 5.956776 5.404697 48 H 2.671906 3.194781 3.927230 4.236240 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026260 4.983551 0.000000 35 H 2.828097 7.126636 4.779189 3.483166 0.000000 36 H 7.861210 8.798033 8.573861 5.229442 5.211596 37 H 9.129071 8.396093 9.261380 5.632017 6.806418 38 H 11.022560 9.126345 10.880943 7.017274 8.931435 39 H 9.437208 7.384802 9.494917 5.012461 8.081788 40 H 7.130488 6.481809 7.592146 2.756245 5.633052 41 H 3.363428 5.278302 4.255427 3.182954 4.521413 42 H 3.383810 7.965858 4.849051 6.933384 6.052602 43 H 2.132516 7.984650 4.102603 6.554029 4.562912 44 H 2.800507 5.158917 2.676933 3.644975 2.560711 45 H 4.099161 4.603030 3.783538 2.559551 3.028955 46 H 4.242051 7.415975 6.260362 2.653096 3.060131 47 H 4.428566 8.596701 6.840279 3.880981 2.513987 48 H 3.069155 7.887761 5.750830 3.754159 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282729 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470143 0.000000 41 H 8.221105 8.814576 10.098938 7.350779 5.456035 42 H 11.091104 12.233137 13.909625 11.582241 9.502319 43 H 9.723656 11.145121 13.113332 11.540786 9.239028 44 H 6.056015 7.086941 9.032309 8.286557 6.107740 45 H 4.864991 5.513138 7.318629 6.655864 4.598847 46 H 5.798724 6.885350 8.468939 6.399733 4.062013 47 H 5.351597 6.963087 8.869834 7.555871 5.164821 48 H 6.691849 8.110825 9.929635 8.105749 5.719986 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975354 4.514476 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490853 6.386943 6.050405 4.763258 4.411896 47 H 4.893536 6.869829 5.982836 4.908568 4.829300 48 H 3.558071 5.131256 4.544434 4.417567 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 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 3121.4453340517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 69. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000114 0.000000852 0.000000276 2 9 0.000000325 0.000001127 0.000000692 3 9 -0.000000389 0.000000399 -0.000000097 4 8 -0.000000186 -0.000000068 -0.000000067 5 7 0.000000725 -0.000000085 0.000000227 6 7 0.000000930 -0.000000704 0.000000323 7 7 0.000000925 -0.000000539 0.000000392 8 7 -0.000000204 -0.000000164 0.000000214 9 7 -0.000000417 -0.000002224 -0.000001122 10 6 0.000000931 -0.000000840 0.000000350 11 6 0.000000984 0.000000052 0.000000462 12 6 0.000000364 0.000000051 0.000000370 13 6 0.000000177 0.000000410 0.000000121 14 6 -0.000000161 0.000000663 0.000000097 15 6 -0.000000629 0.000000855 -0.000000073 16 6 -0.000000269 0.000000492 0.000000025 17 6 0.000000140 0.000000318 0.000000051 18 6 -0.000000057 -0.000000105 -0.000000150 19 6 -0.000000443 -0.000001753 -0.000001001 20 6 -0.000000230 -0.000000474 -0.000000397 21 6 -0.000000043 -0.000000628 -0.000000530 22 6 -0.000000187 -0.000001026 -0.000000465 23 6 -0.000000345 -0.000001396 -0.000000690 24 6 -0.000000532 -0.000001240 -0.000000950 25 6 -0.000000614 -0.000000721 -0.000000539 26 6 -0.000000069 0.000000572 0.000000217 27 6 -0.000000234 0.000000412 0.000000081 28 6 -0.000000192 0.000000569 0.000000125 29 6 -0.000000094 0.000000973 0.000000337 30 6 0.000000121 0.000001135 0.000000580 31 6 0.000000290 0.000000876 0.000000488 32 1 0.000001026 -0.000001166 0.000000154 33 1 0.000000996 0.000000159 0.000000722 34 1 -0.000000175 -0.000000113 -0.000000221 35 1 -0.000000050 0.000000981 0.000000383 36 1 -0.000000026 0.000000310 0.000000094 37 1 0.000000133 -0.000000443 -0.000000125 38 1 0.000000015 -0.000001197 -0.000000512 39 1 -0.000000659 -0.000001475 -0.000000969 40 1 -0.000000566 -0.000000701 -0.000000541 41 1 -0.000000311 0.000000092 -0.000000165 42 1 -0.000000089 0.000001107 0.000000396 43 1 0.000000254 0.000001440 0.000000742 44 1 0.000000691 0.000000482 0.000000611 45 1 0.000000554 0.000000063 0.000000371 46 1 -0.000000808 0.000000567 -0.000000261 47 1 -0.000000809 0.000001070 -0.000000049 48 1 -0.000000678 0.000001036 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 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 0.000000635 RMS 0.000000120 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= 1.41D-11 DEPred=-4.95D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.64034707D-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= 2.88362058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -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 0.000496 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.193241D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978176 7.926513 6.674007 2 9 0 -1.988325 10.819591 2.821619 3 9 0 2.368717 9.374734 -0.053911 4 8 0 1.084372 8.418127 4.471007 5 7 0 1.125674 11.198114 5.088906 6 7 0 2.144345 10.918986 5.933712 7 7 0 2.700437 12.625192 4.565925 8 7 0 -0.492532 7.381465 6.490039 9 7 0 3.769614 4.254497 11.989571 10 6 0 3.060404 11.798022 5.581505 11 6 0 1.478355 12.214652 4.284376 12 6 0 -0.101731 10.427989 5.116293 13 6 0 -0.054998 9.191337 4.180188 14 6 0 -1.351346 8.339587 4.374188 15 6 0 -1.369533 7.118377 3.444129 16 6 0 -1.478626 7.879735 5.803603 17 6 0 -2.193939 7.228511 8.034329 18 6 0 -0.874657 7.012518 7.765527 19 6 0 2.985493 4.722208 11.278213 20 6 0 0.120908 6.429457 8.682179 21 6 0 -0.114447 6.371110 10.060140 22 6 0 0.818293 5.809781 10.914040 23 6 0 2.013872 5.301472 10.396970 24 6 0 2.264271 5.361298 9.023437 25 6 0 1.322262 5.921807 8.177754 26 6 0 0.070381 9.649146 2.730455 27 6 0 1.179555 9.294256 1.966899 28 6 0 1.284314 9.733450 0.659021 29 6 0 0.321859 10.524077 0.058194 30 6 0 -0.789946 10.885345 0.808459 31 6 0 -0.892047 10.445681 2.114854 32 1 0 4.019524 11.849547 6.077641 33 1 0 0.822049 12.620343 3.528146 34 1 0 0.911365 7.972167 5.323317 35 1 0 -2.207649 8.975367 4.141047 36 1 0 -2.744211 7.002690 8.934935 37 1 0 -1.027463 6.781931 10.475341 38 1 0 0.629007 5.770674 11.980299 39 1 0 3.191415 4.966944 8.624142 40 1 0 1.510883 5.962774 7.112273 41 1 0 1.954280 8.676524 2.399724 42 1 0 0.442385 10.846391 -0.968796 43 1 0 -1.578163 11.502444 0.394354 44 1 0 -0.929923 11.080867 4.842120 45 1 0 -0.239440 10.104766 6.147350 46 1 0 -0.487730 6.499146 3.617010 47 1 0 -2.260804 6.514962 3.627521 48 1 0 -1.377708 7.428435 2.397911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918394 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647493 4.234263 4.799950 0.000000 5 N 5.482473 3.870512 5.596288 2.848128 0.000000 6 N 5.978557 5.174356 6.187623 3.085019 1.352516 7 N 7.666044 5.318579 5.658480 4.507779 2.188592 8 N 2.551342 5.245514 7.415062 2.763654 4.375909 9 N 9.341926 12.661188 13.161489 9.004174 10.140188 10 C 7.255797 5.836434 6.173222 4.069595 2.084640 11 C 6.630169 4.012944 5.261046 3.821473 1.343504 12 C 4.117983 2.996352 5.826102 2.421317 1.449264 13 C 4.045230 2.869612 4.882174 1.407336 2.499382 14 C 2.847169 2.994434 5.875241 2.438906 3.849367 15 C 3.697692 3.803868 5.594814 2.960655 5.057234 16 C 1.734486 4.218386 7.165719 2.938475 4.278413 17 C 1.718345 6.333284 9.531198 4.985958 5.954251 18 C 2.539999 6.338478 8.788808 4.082572 5.355824 19 C 8.187284 11.551231 12.265538 7.975721 9.148978 20 C 3.984752 7.620257 9.489287 4.755738 6.054855 21 C 4.699587 8.700379 10.838906 6.071726 7.039250 22 C 6.072199 9.922831 11.636522 6.956072 7.941083 23 C 6.758094 10.190838 11.222223 6.759774 7.983410 24 C 6.291533 9.291937 9.925564 5.609009 7.130593 25 C 4.977335 7.977247 8.987663 4.475286 6.117111 26 C 5.273781 2.369921 3.620821 2.360742 3.012514 27 C 6.427621 3.618378 2.346115 2.654659 3.657117 28 C 7.590382 4.070221 1.346432 4.037485 4.668436 29 C 7.836233 3.613972 2.350146 4.948673 5.138921 30 C 6.924427 2.343768 3.605938 4.797343 4.699964 31 C 5.611062 1.356890 4.059933 3.683567 3.671831 32 H 8.044479 6.910626 6.815115 4.792811 3.126712 33 H 6.809566 3.411758 5.075164 4.314675 2.133282 34 H 4.117642 4.772266 5.745054 0.977366 3.241545 35 H 2.847752 2.278192 6.220957 3.355115 4.117049 36 H 2.453566 7.246568 10.609806 6.048816 6.882553 37 H 4.423289 8.706631 11.363178 6.571835 7.290566 38 H 6.768762 10.780697 12.682194 7.975327 8.786074 39 H 7.115189 9.734087 9.768011 5.796449 7.456048 40 H 4.919349 7.364974 7.983203 3.631385 5.625939 41 H 6.569714 4.507202 2.584488 2.261354 3.778453 42 H 8.867827 4.502923 2.591051 5.991667 6.106255 43 H 7.360799 2.554630 4.506213 5.763784 5.426064 44 H 4.183431 2.295845 6.145163 3.359359 2.073676 45 H 3.538761 3.824927 6.766910 2.721646 2.044322 46 H 4.193438 4.642271 5.468451 2.623605 5.181684 47 H 3.433391 4.387888 6.569909 3.940014 5.961191 48 H 4.592883 3.471646 4.882132 3.367352 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447097 6.433811 0.000000 9 N 9.150429 11.239314 7.628150 0.000000 10 C 1.317543 1.358377 5.740624 9.923259 0.000000 11 C 2.200592 1.319582 5.666484 11.313000 2.087823 12 C 2.440103 3.603158 3.364700 10.017048 3.477429 13 C 3.301019 4.419567 2.966898 9.999326 4.297002 14 C 4.615762 5.900857 2.476365 10.045210 5.734276 15 C 5.743691 6.938883 3.180552 10.374836 6.789095 16 C 4.730739 6.443273 1.300711 8.885526 6.000425 17 C 6.070659 8.069009 2.302828 7.749366 7.382744 18 C 5.265967 7.383824 1.381671 6.857002 6.569301 19 C 8.226255 10.372715 6.488059 1.157424 9.084340 20 C 5.639525 7.873033 2.467409 5.383526 6.861218 21 C 6.543143 8.787690 3.729529 4.825835 7.719406 22 C 7.257138 9.502150 4.874447 3.505135 8.325985 23 C 7.175943 9.386657 5.086506 2.591364 8.154085 24 C 6.359927 8.533686 4.254309 3.505570 7.342489 25 C 5.539255 7.738220 2.876188 4.826946 6.655190 26 C 4.021775 4.375270 4.426479 11.336569 4.656865 27 C 4.393879 4.490340 5.187816 11.513537 4.782449 28 C 5.474259 5.062754 6.533742 12.828757 5.625638 29 C 6.164342 5.512890 7.204711 13.912311 6.295199 30 C 5.905880 5.415570 6.681765 13.775885 6.200012 31 C 4.901772 4.864562 5.356424 12.552764 5.428478 32 H 2.098323 2.151024 6.363370 9.627988 1.081073 33 H 3.229524 2.146008 6.160095 12.258516 3.146860 34 H 3.252162 5.042326 1.918618 8.150435 4.395702 35 H 5.092264 6.131154 3.316612 10.936801 6.147739 36 H 6.945696 8.963535 3.345303 7.701512 8.242225 37 H 6.913898 9.108355 4.065492 5.629633 8.113043 38 H 8.084713 10.307676 5.830562 3.487448 9.120592 39 H 6.615253 8.680952 4.894463 3.488268 7.479200 40 H 5.133645 7.230956 2.532494 5.639869 6.228514 41 H 4.189729 4.565211 4.939104 10.715173 4.592493 42 H 7.109609 6.236671 8.277318 14.914516 7.118010 43 H 6.699401 6.080213 7.437636 14.682660 6.964927 44 H 3.266328 3.954837 4.073392 10.943996 4.121130 45 H 2.528047 4.182861 2.756421 9.188564 3.751835 46 H 5.641800 6.970888 3.005462 9.657288 6.672824 47 H 6.642235 7.926501 3.474424 10.554598 7.748809 48 H 6.090213 6.952541 4.187034 11.338816 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391528 1.551704 0.000000 14 C 4.799104 2.544342 1.563212 0.000000 15 C 5.898178 3.918799 2.562606 1.535153 0.000000 16 C 5.462902 2.976883 2.526360 1.506947 2.481669 17 C 7.239441 4.809254 4.825159 3.916770 4.664945 18 C 6.687098 4.391047 4.274781 3.672809 4.350930 19 C 10.359630 8.947409 8.921864 8.919594 9.277971 20 C 7.392687 5.362216 5.284586 4.937096 5.489371 21 C 8.369197 6.395314 6.521584 6.142872 6.775341 22 C 9.241780 7.469146 7.585666 7.340089 7.892944 23 C 9.243519 7.657839 7.619689 7.538484 7.942957 24 C 8.369279 6.821663 6.595853 6.599879 6.886257 25 C 7.401531 5.630805 5.344830 5.240320 5.575370 26 C 3.313440 2.515640 1.525462 2.537343 2.997912 27 C 3.740146 3.584094 2.536407 3.621034 3.662582 28 C 4.397410 4.719193 3.806082 4.763614 4.651703 29 C 4.696396 5.076715 4.348454 5.118536 5.091577 30 C 4.358239 4.386372 3.844265 4.417067 4.633868 31 C 3.668091 3.103797 2.557271 3.122688 3.614681 32 H 3.131557 4.464276 5.221891 6.638359 7.639457 33 H 1.080373 2.860419 3.598951 4.874864 5.922982 34 H 4.404493 2.664635 1.930539 2.481070 3.076167 35 H 4.909189 2.737902 2.163812 1.091708 2.153264 36 H 8.162250 5.770390 5.884698 4.952553 5.661455 37 H 8.609392 6.547527 6.810278 6.305177 7.047563 38 H 10.073405 8.327012 8.544620 8.268859 8.869987 39 H 8.619595 7.278242 6.937825 7.076263 7.229346 40 H 6.861781 5.150009 4.633867 4.619383 4.804945 41 H 4.036925 3.830739 2.733548 3.865126 3.816588 42 H 5.526408 6.123678 5.431264 6.168388 6.054341 43 H 4.998181 5.062709 4.689753 5.088633 5.344595 44 H 2.719623 1.089644 2.184942 2.812680 4.224803 45 H 3.297440 1.089273 2.176718 2.737936 4.183663 46 H 6.080944 4.222872 2.784298 2.169418 1.091289 47 H 6.848302 4.710607 3.511980 2.171148 1.091836 48 H 5.884192 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196270 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717287 1.398358 26 C 3.869687 6.254414 5.761672 10.287699 6.766976 27 C 4.877201 7.243029 6.561265 10.529273 7.377181 28 C 6.126730 8.530424 7.909934 11.864813 8.754482 29 C 6.576018 8.989367 8.553694 12.909123 9.548791 30 C 5.870216 8.219297 7.962837 12.722184 9.092858 31 C 4.531559 6.861873 6.611885 11.478702 7.764399 32 H 6.787058 7.986847 7.085112 8.883362 7.166603 33 H 5.739701 7.646811 7.230623 11.274952 8.085959 34 H 2.439524 4.188738 3.174144 7.094013 3.779779 35 H 2.120371 4.267240 4.332032 9.797817 5.703132 36 H 3.489435 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742014 2.723896 4.581581 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022186 2.686913 4.590047 2.148122 41 H 4.899603 7.145155 6.289964 9.773821 6.919524 42 H 7.639157 10.054627 9.629205 13.927033 10.618568 43 H 6.511060 8.775813 8.659593 13.610912 9.864587 44 H 3.387148 5.160289 5.010073 9.858312 6.122574 45 H 2.569924 3.956463 3.547393 8.105422 4.479186 46 H 2.769311 4.791224 4.198030 8.597373 5.102081 47 H 2.685096 4.464704 4.392273 9.448316 5.588330 48 H 3.436945 5.698720 5.407158 10.257726 6.537265 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031436 9.070345 9.025235 7.924671 6.718134 27 C 8.701711 9.608507 9.365068 8.151043 7.068840 28 C 10.081810 10.989894 10.723914 9.488914 8.429793 29 C 10.838654 11.845692 11.705930 10.526292 9.386637 30 C 10.316406 11.422371 11.444675 10.359981 9.132615 31 C 8.962944 10.091705 10.173530 9.140121 7.882091 32 H 7.934940 8.373613 8.096698 7.338664 6.842792 33 H 9.088283 10.046651 10.107772 9.218023 8.169422 34 H 5.104230 5.995061 5.838672 4.726296 3.538449 35 H 6.797007 8.065401 8.393766 7.543029 6.170859 36 H 2.929273 4.246330 5.260327 5.271327 4.275258 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262962 9.055510 8.680465 7.413528 6.432228 42 H 11.915353 12.911643 12.743482 11.543407 10.425214 43 H 11.040855 12.198902 12.304759 11.266723 10.006862 44 H 7.076337 8.228537 8.539537 7.771728 6.543294 45 H 5.409781 6.502847 6.797670 6.086126 4.904956 46 H 6.455204 7.444969 7.325319 6.172330 4.940625 47 H 6.782782 7.941755 8.097583 7.136046 5.821925 48 H 7.837316 8.942422 8.944928 7.838027 6.554872 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625047 5.611875 6.428118 7.187722 7.198957 33 H 3.166911 3.691633 4.096306 4.084738 3.606306 34 H 3.200382 3.617373 4.999687 5.880585 5.636046 35 H 2.762820 4.037544 4.989289 5.046445 4.094392 36 H 7.308983 8.318698 9.600876 10.029830 9.215953 37 H 8.331233 9.142007 10.507898 11.150842 10.504429 38 H 10.045607 10.629530 12.012675 12.838449 12.368642 39 H 8.148583 8.190976 9.476273 10.606202 10.581286 40 H 5.904634 6.138682 7.477552 8.484061 8.322475 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867040 3.375376 2.163398 1.083319 44 H 2.740358 3.988580 4.921046 4.976235 4.040822 45 H 3.461034 4.488501 5.708017 6.129332 5.423664 46 H 3.319633 3.649019 4.727638 5.433293 5.217091 47 H 4.007775 4.724215 5.633695 5.956782 5.404701 48 H 2.671911 3.194785 3.927237 4.236249 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465142 0.000000 33 H 3.108806 4.161478 0.000000 34 H 4.434502 5.026304 4.983588 0.000000 35 H 2.828090 7.126640 4.779181 3.483163 0.000000 36 H 7.861184 8.797969 8.573774 5.229427 5.211594 37 H 9.129028 8.395985 9.261278 5.631968 6.806414 38 H 11.022536 9.126318 10.880906 7.017243 8.931436 39 H 9.437269 7.385164 9.495134 5.012527 8.081799 40 H 7.130549 6.482116 7.592343 2.756346 5.633061 41 H 3.363428 5.278293 4.255465 3.182953 4.521413 42 H 3.383810 7.965835 4.849075 6.933383 6.052595 43 H 2.132515 7.984632 4.102605 6.554028 4.562903 44 H 2.800514 5.158916 2.676924 3.644984 2.560707 45 H 4.099165 4.603031 3.783532 2.559562 3.028968 46 H 4.242061 7.415985 6.260388 2.653063 3.060131 47 H 4.428568 8.596710 6.840288 3.880958 2.513986 48 H 3.069163 7.887761 5.750850 3.754132 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317069 0.000000 38 H 4.708577 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744402 4.292371 4.950989 2.470144 0.000000 41 H 8.221103 8.814526 10.098898 7.350841 5.456112 42 H 11.091092 12.233093 13.909594 11.582293 9.502372 43 H 9.723630 11.145080 13.113310 11.540842 9.239079 44 H 6.055932 7.086857 9.032276 8.286686 6.107864 45 H 4.864914 5.513049 7.318596 6.656010 4.599000 46 H 5.798758 6.885346 8.468906 6.399619 4.061897 47 H 5.351655 6.963120 8.869829 7.555744 5.164691 48 H 6.691881 8.110827 9.929614 8.105663 5.719906 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975362 4.514483 0.000000 45 H 4.571322 7.187102 6.069815 1.770076 0.000000 46 H 3.490871 6.386961 6.050417 4.763254 4.411889 47 H 4.893545 6.869836 5.982838 4.908562 4.829301 48 H 3.558073 5.131265 4.544444 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724515 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4442626987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000023 0.000035 -0.000038 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 0.000000717 0.000000294 2 9 0.000000319 0.000001204 0.000000664 3 9 -0.000000377 0.000000369 -0.000000107 4 8 -0.000000116 -0.000000008 -0.000000164 5 7 0.000000628 -0.000000187 0.000000525 6 7 0.000000610 -0.000000465 0.000000182 7 7 0.000001267 -0.000000357 0.000000489 8 7 -0.000000316 0.000000199 -0.000000310 9 7 -0.000000472 -0.000002124 -0.000001161 10 6 0.000001043 -0.000000914 0.000000135 11 6 0.000000800 -0.000000471 0.000000526 12 6 0.000000668 0.000000299 0.000000323 13 6 -0.000000147 0.000000351 0.000000155 14 6 -0.000000142 0.000000779 0.000000121 15 6 -0.000000683 0.000000775 -0.000000056 16 6 0.000000178 0.000000370 0.000000208 17 6 -0.000000034 0.000000165 0.000000083 18 6 -0.000000221 0.000000016 -0.000000008 19 6 -0.000000411 -0.000001827 -0.000001014 20 6 -0.000000255 -0.000000535 -0.000000448 21 6 -0.000000016 -0.000000709 -0.000000232 22 6 -0.000000151 -0.000001139 -0.000000561 23 6 -0.000000396 -0.000001314 -0.000000803 24 6 -0.000000499 -0.000001152 -0.000000766 25 6 -0.000000456 -0.000000791 -0.000000517 26 6 0.000000165 0.000000522 0.000000279 27 6 -0.000000229 0.000000357 0.000000085 28 6 -0.000000332 0.000000593 0.000000105 29 6 0.000000035 0.000000948 0.000000366 30 6 0.000000093 0.000001167 0.000000513 31 6 0.000000160 0.000000929 0.000000479 32 1 0.000001062 -0.000001183 0.000000167 33 1 0.000000959 0.000000253 0.000000653 34 1 -0.000000150 -0.000000194 -0.000000103 35 1 -0.000000025 0.000000946 0.000000411 36 1 -0.000000065 0.000000256 0.000000124 37 1 0.000000035 -0.000000481 -0.000000133 38 1 -0.000000042 -0.000001252 -0.000000555 39 1 -0.000000659 -0.000001353 -0.000000962 40 1 -0.000000509 -0.000000601 -0.000000637 41 1 -0.000000322 0.000000058 -0.000000168 42 1 -0.000000089 0.000001106 0.000000397 43 1 0.000000262 0.000001466 0.000000749 44 1 0.000000680 0.000000470 0.000000635 45 1 0.000000551 0.000000023 0.000000297 46 1 -0.000000812 0.000000592 -0.000000248 47 1 -0.000000801 0.000001089 -0.000000033 48 1 -0.000000683 0.000001040 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 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 0.000000306 RMS 0.000000068 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= -2.18D-11 DEPred=-1.19D-10 R= 1.83D-01 Trust test= 1.83D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-9.06620833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66960 0.33040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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D97 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 -0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 -0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 0.00000 0.00000 -3.12683 D102 0.01500 0.00000 -0.00000 0.00000 -0.00000 0.01500 D103 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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=-2.490126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926478 6.673995 2 9 0 -1.988322 10.819606 2.821627 3 9 0 2.368703 9.374726 -0.053918 4 8 0 1.084365 8.418119 4.471001 5 7 0 1.125687 11.198100 5.088910 6 7 0 2.144352 10.918964 5.933720 7 7 0 2.700469 12.625155 4.565925 8 7 0 -0.492534 7.381472 6.490039 9 7 0 3.769629 4.254546 11.989582 10 6 0 3.060424 11.797987 5.581511 11 6 0 1.478383 12.214628 4.284375 12 6 0 -0.101725 10.427986 5.116296 13 6 0 -0.055002 9.191336 4.180187 14 6 0 -1.351353 8.339593 4.374189 15 6 0 -1.369552 7.118387 3.444123 16 6 0 -1.478632 7.879732 5.803601 17 6 0 -2.193950 7.228477 8.034317 18 6 0 -0.874662 7.012509 7.765523 19 6 0 2.985504 4.722247 11.278221 20 6 0 0.120906 6.429458 8.682177 21 6 0 -0.114463 6.371086 10.060135 22 6 0 0.818280 5.809769 10.914038 23 6 0 2.013879 5.301498 10.396975 24 6 0 2.264292 5.361350 9.023446 25 6 0 1.322278 5.921846 8.177760 26 6 0 0.070377 9.649147 2.730455 27 6 0 1.179545 9.294251 1.966895 28 6 0 1.284304 9.733448 0.659018 29 6 0 0.321853 10.524083 0.058196 30 6 0 -0.789948 10.885358 0.808464 31 6 0 -0.892048 10.445691 2.114858 32 1 0 4.019543 11.849503 6.077650 33 1 0 0.822084 12.620323 3.528141 34 1 0 0.911361 7.972164 5.323314 35 1 0 -2.207654 8.975378 4.141055 36 1 0 -2.744225 7.002641 8.934918 37 1 0 -1.027495 6.781879 10.475331 38 1 0 0.628983 5.770641 11.980294 39 1 0 3.191451 4.967026 8.624156 40 1 0 1.510912 5.962833 7.112281 41 1 0 1.954268 8.676513 2.399716 42 1 0 0.442379 10.846400 -0.968794 43 1 0 -1.578162 11.502463 0.394363 44 1 0 -0.929911 11.080872 4.842124 45 1 0 -0.239436 10.104762 6.147352 46 1 0 -0.487751 6.499151 3.616997 47 1 0 -2.260825 6.514975 3.627517 48 1 0 -1.377731 7.428450 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918411 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482499 3.870515 5.596290 2.848125 0.000000 6 N 5.978578 5.174359 6.187634 3.085019 1.352516 7 N 7.666073 5.318585 5.658472 4.507766 2.188592 8 N 2.551342 5.245512 7.415060 2.763651 4.375894 9 N 9.341927 12.661178 13.161487 9.004169 10.140150 10 C 7.255821 5.836439 6.173227 4.069588 2.084640 11 C 6.630199 4.012949 5.261036 3.821461 1.343503 12 C 4.118011 2.996352 5.826103 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697674 3.803867 5.594811 2.960657 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278414 17 C 1.718345 6.333295 9.531197 4.985962 5.954269 18 C 2.539999 6.338481 8.788808 4.082573 5.355822 19 C 8.187284 11.551222 12.265536 7.975716 9.148943 20 C 3.984752 7.620256 9.489286 4.755737 6.054841 21 C 4.699586 8.700384 10.838913 6.071734 7.039255 22 C 6.072198 9.922833 11.636528 6.956078 7.941078 23 C 6.758094 10.190831 11.222221 6.759770 7.983380 24 C 6.291534 9.291924 9.925554 5.608995 7.130543 25 C 4.977336 7.977236 8.987652 4.475270 6.117066 26 C 5.273789 2.369921 3.620821 2.360742 3.012515 27 C 6.427623 3.618378 2.346115 2.654658 3.657119 28 C 7.590384 4.070221 1.346432 4.037484 4.668438 29 C 7.836239 3.613972 2.350146 4.948673 5.138924 30 C 6.924437 2.343768 3.605938 4.797342 4.699967 31 C 5.611073 1.356890 4.059933 3.683567 3.671834 32 H 8.044501 6.910631 6.815124 4.792805 3.126712 33 H 6.809600 3.411763 5.075143 4.314660 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241534 35 H 2.847754 2.278195 6.220958 3.355115 4.117049 36 H 2.453566 7.246581 10.609806 6.048821 6.882577 37 H 4.423287 8.706643 11.363191 6.571851 7.290592 38 H 6.768761 10.780701 12.682204 7.975337 8.786080 39 H 7.115191 9.734069 9.767993 5.796426 7.455980 40 H 4.919351 7.364958 7.983184 3.631354 5.625873 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867832 4.502923 2.591051 5.991666 6.106258 43 H 7.360810 2.554630 4.506214 5.763784 5.426068 44 H 4.183466 2.295844 6.145162 3.359359 2.073676 45 H 3.538790 3.824925 6.766911 2.721648 2.044321 46 H 4.193421 4.642269 5.468443 2.623606 5.181682 47 H 3.433363 4.387889 6.569906 3.940015 5.961191 48 H 4.592867 3.471643 4.882131 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447079 6.433793 0.000000 9 N 9.150380 11.239256 7.628150 0.000000 10 C 1.317543 1.358377 5.740604 9.923198 0.000000 11 C 2.200591 1.319582 5.666469 11.312955 2.087823 12 C 2.440103 3.603158 3.364691 10.017026 3.477429 13 C 3.301020 4.419562 2.966894 9.999318 4.297001 14 C 4.615761 5.900853 2.476366 10.045212 5.734273 15 C 5.743692 6.938876 3.180563 10.374856 6.789092 16 C 4.730737 6.443273 1.300711 8.885526 6.000423 17 C 6.070673 8.069028 2.302828 7.749366 7.382759 18 C 5.265961 7.383819 1.381671 6.857002 6.569293 19 C 8.226210 10.372662 6.488059 1.157424 9.084285 20 C 5.639505 7.873013 2.467409 5.383526 6.861195 21 C 6.543144 8.787694 3.729531 4.825835 7.719406 22 C 7.257128 9.502140 4.874448 3.505135 8.325972 23 C 7.175904 9.386613 5.086506 2.591364 8.154038 24 C 6.359864 8.533617 4.254308 3.505570 7.342414 25 C 5.539197 7.738159 2.876187 4.826946 6.655125 26 C 4.021780 4.375267 4.426476 11.336562 4.656867 27 C 4.393887 4.490333 5.187813 11.513532 4.782451 28 C 5.474269 5.062749 6.533740 12.828753 5.625643 29 C 6.164351 5.512889 7.204710 13.912306 6.295205 30 C 5.905887 5.415572 6.681764 13.775878 6.200018 31 C 4.901778 4.864563 5.356422 12.552756 5.428482 32 H 2.098323 2.151024 6.363348 9.627916 1.081073 33 H 3.229524 2.146008 6.160083 12.258476 3.146860 34 H 3.252152 5.042308 1.918616 8.150430 4.395686 35 H 5.092262 6.131155 3.316610 10.936798 6.147738 36 H 6.945715 8.963562 3.345303 7.701512 8.242246 37 H 6.913922 9.108385 4.065495 5.629633 8.113070 38 H 8.084716 10.307681 5.830564 3.487448 9.120594 39 H 6.615167 8.680855 4.894462 3.488268 7.479097 40 H 5.133565 7.230872 2.532492 5.639868 6.228424 41 H 4.189738 4.565200 4.939101 10.715170 4.592493 42 H 7.109619 6.236670 8.277317 14.914511 7.118017 43 H 6.699407 6.080218 7.437635 14.682652 6.964934 44 H 3.266327 3.954840 4.073387 10.943974 4.121131 45 H 2.528045 4.182862 2.756410 9.188541 3.751835 46 H 5.641801 6.970877 3.005476 9.657314 6.672819 47 H 6.642234 7.926496 3.474435 10.554622 7.748806 48 H 6.090216 6.952537 4.187043 11.338837 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898172 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976888 2.526361 1.506948 2.481668 17 C 7.239461 4.809273 4.825166 3.916770 4.664936 18 C 6.687097 4.391050 4.274783 3.672810 4.350933 19 C 10.359589 8.947389 8.921857 8.919596 9.277989 20 C 7.392672 5.362210 5.284584 4.937097 5.489380 21 C 8.369202 6.395322 6.521590 6.142874 6.775346 22 C 9.241774 7.469147 7.585668 7.340092 7.892953 23 C 9.243485 7.657822 7.619683 7.538485 7.942974 24 C 8.369222 6.821632 6.595838 6.599880 6.886279 25 C 7.401481 5.630776 5.344816 5.240321 5.575390 26 C 3.313433 2.515640 1.525462 2.537343 2.997910 27 C 3.740136 3.584094 2.536407 3.621033 3.662579 28 C 4.397401 4.719193 3.806082 4.763613 4.651699 29 C 4.696391 5.076714 4.348454 5.118536 5.091574 30 C 4.358238 4.386371 3.844265 4.417068 4.633866 31 C 3.668090 3.103796 2.557271 3.122688 3.614679 32 H 3.131557 4.464276 5.221890 6.638356 7.639454 33 H 1.080373 2.860419 3.598943 4.874862 5.922974 34 H 4.404476 2.664631 1.930538 2.481072 3.076176 35 H 4.909191 2.737902 2.163812 1.091708 2.153264 36 H 8.162278 5.770413 5.884706 4.952553 5.661444 37 H 8.609421 6.547550 6.810292 6.305181 7.047562 38 H 10.073412 8.327020 8.544627 8.268862 8.869993 39 H 8.619516 7.278199 6.937803 7.076263 7.229373 40 H 6.861710 5.149965 4.633842 4.619383 4.804972 41 H 4.036912 3.830739 2.733548 3.865124 3.816585 42 H 5.526403 6.123678 5.431264 6.168388 6.054338 43 H 4.998183 5.062708 4.689753 5.088634 5.344594 44 H 2.719627 1.089644 2.184942 2.812683 4.224805 45 H 3.297442 1.089273 2.176718 2.737935 4.183663 46 H 6.080933 4.222873 2.784298 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171149 1.091836 48 H 5.884187 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487173 3.717286 1.398358 26 C 3.869688 6.254420 5.761673 10.287693 6.766975 27 C 4.877200 7.243031 6.561265 10.529269 7.377179 28 C 6.126729 8.530426 7.909934 11.864809 8.754481 29 C 6.576019 8.989371 8.553695 12.909118 9.548790 30 C 5.870218 8.219303 7.962839 12.722177 9.092857 31 C 4.531561 6.861880 6.611887 11.478695 7.764398 32 H 6.787054 7.986859 7.085102 8.883297 7.166576 33 H 5.739705 7.646835 7.230625 11.274916 8.085947 34 H 2.439525 4.188742 3.174146 7.094008 3.779778 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289963 9.773818 6.919522 42 H 7.639157 10.054630 9.629206 13.927028 10.618567 43 H 6.511063 8.775821 8.659596 13.610905 9.864587 44 H 3.387157 5.160314 5.010080 9.858293 6.122571 45 H 2.569928 3.956485 3.547396 8.105401 4.479179 46 H 2.769311 4.791216 4.198036 8.597398 5.102095 47 H 2.685093 4.464688 4.392275 9.448339 5.588340 48 H 3.436944 5.698712 5.407161 10.257745 6.537274 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070348 9.025230 7.924658 6.718122 27 C 8.701717 9.608511 9.365065 8.151031 7.068828 28 C 10.081817 10.989899 10.723911 9.488903 8.429782 29 C 10.838660 11.845696 11.705926 10.526282 9.386627 30 C 10.316411 11.422374 11.444670 10.359970 9.132605 31 C 8.962949 10.091707 10.173524 9.140109 7.882080 32 H 7.934938 8.373597 8.096643 7.338580 6.842720 33 H 9.088290 10.046648 10.107742 9.217973 8.169378 34 H 5.104237 5.995065 5.838667 4.726283 3.538434 35 H 6.797007 8.065399 8.393764 7.543027 6.170857 36 H 2.929270 4.246328 5.260328 5.271329 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055516 8.680463 7.413516 6.432215 42 H 11.915359 12.911647 12.743479 11.543396 10.425205 43 H 11.040860 12.198904 12.304754 11.266712 10.006853 44 H 7.076346 8.228538 8.539522 7.771700 6.543269 45 H 5.409789 6.502847 6.797652 6.086093 4.904925 46 H 6.455213 7.444983 7.325341 6.172360 4.940652 47 H 6.782783 7.941762 8.097603 7.136076 5.821953 48 H 7.837321 8.942431 8.944944 7.838048 6.554892 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625050 5.611880 6.428125 7.187731 7.198965 33 H 3.166899 3.691614 4.096287 4.084724 3.606299 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094395 36 H 7.308990 8.318701 9.600878 10.029835 9.215961 37 H 8.331246 9.142020 10.507911 11.150855 10.504442 38 H 10.045615 10.629539 12.012684 12.838457 12.368649 39 H 8.148563 8.190956 9.476255 10.606185 10.581268 40 H 5.904613 6.138660 7.477533 8.484043 8.322459 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988579 4.921044 4.976233 4.040820 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319629 3.649013 4.727630 5.433287 5.217086 47 H 4.007774 4.724213 5.633692 5.956780 5.404700 48 H 2.671910 3.194784 3.927236 4.236247 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026288 4.983572 0.000000 35 H 2.828093 7.126639 4.779184 3.483164 0.000000 36 H 7.861193 8.797988 8.573805 5.229432 5.211595 37 H 9.129040 8.396012 9.261308 5.631982 6.806415 38 H 11.022543 9.126317 10.880915 7.017252 8.931435 39 H 9.437250 7.385047 9.495063 5.012507 8.081796 40 H 7.130531 6.482019 7.592280 2.756316 5.633059 41 H 3.363428 5.278297 4.255445 3.182953 4.521413 42 H 3.383810 7.965845 4.849062 6.933383 6.052598 43 H 2.132515 7.984640 4.102603 6.554029 4.562907 44 H 2.800512 5.158916 2.676929 3.644982 2.560709 45 H 4.099163 4.603030 3.783535 2.559559 3.028963 46 H 4.242057 7.415981 6.260375 2.653074 3.060131 47 H 4.428568 8.596706 6.840283 3.880965 2.513987 48 H 3.069161 7.887762 5.750840 3.754141 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951772 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098908 7.350821 5.456088 42 H 11.091097 12.233105 13.909602 11.582276 9.502356 43 H 9.723640 11.145092 13.113316 11.540825 9.239064 44 H 6.055961 7.086882 9.032285 8.286647 6.107827 45 H 4.864940 5.513075 7.318604 6.655966 4.598954 46 H 5.798746 6.885348 8.468917 6.399654 4.061933 47 H 5.351634 6.963110 8.869831 7.555783 5.164730 48 H 6.691870 8.110826 9.929621 8.105690 5.719931 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975359 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490864 6.386954 6.050413 4.763256 4.411891 47 H 4.893541 6.869834 5.982838 4.908565 4.829301 48 H 3.558073 5.131263 4.544441 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447071806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000010 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000118 0.000000760 0.000000327 2 9 0.000000344 0.000001139 0.000000681 3 9 -0.000000413 0.000000390 -0.000000075 4 8 -0.000000111 -0.000000048 -0.000000115 5 7 0.000000485 -0.000000202 0.000000307 6 7 0.000001066 -0.000000735 0.000000489 7 7 0.000000906 -0.000000750 0.000000640 8 7 -0.000000140 0.000000051 -0.000000348 9 7 -0.000000451 -0.000002186 -0.000001145 10 6 0.000000911 -0.000000590 -0.000000009 11 6 0.000001326 0.000000195 0.000000375 12 6 0.000000390 0.000000044 0.000000342 13 6 0.000000004 0.000000270 0.000000194 14 6 -0.000000200 0.000000639 0.000000225 15 6 -0.000000638 0.000000842 -0.000000058 16 6 -0.000000246 0.000000532 0.000000031 17 6 -0.000000124 0.000000335 0.000000061 18 6 -0.000000349 -0.000000081 0.000000123 19 6 -0.000000513 -0.000001727 -0.000001088 20 6 -0.000000194 -0.000000509 -0.000000341 21 6 -0.000000058 -0.000000664 -0.000000231 22 6 -0.000000050 -0.000001111 -0.000000581 23 6 -0.000000356 -0.000001367 -0.000000748 24 6 -0.000000505 -0.000001243 -0.000000695 25 6 -0.000000363 -0.000000832 -0.000000575 26 6 0.000000024 0.000000566 0.000000263 27 6 -0.000000116 0.000000361 -0.000000012 28 6 -0.000000243 0.000000598 0.000000075 29 6 -0.000000047 0.000000946 0.000000386 30 6 0.000000150 0.000001138 0.000000509 31 6 0.000000096 0.000001011 0.000000454 32 1 0.000000973 -0.000001217 0.000000156 33 1 0.000000912 0.000000183 0.000000680 34 1 -0.000000171 -0.000000146 -0.000000154 35 1 -0.000000006 0.000000960 0.000000397 36 1 -0.000000007 0.000000296 0.000000090 37 1 0.000000095 -0.000000439 -0.000000153 38 1 -0.000000021 -0.000001196 -0.000000541 39 1 -0.000000703 -0.000001426 -0.000000981 40 1 -0.000000563 -0.000000659 -0.000000642 41 1 -0.000000310 0.000000074 -0.000000152 42 1 -0.000000091 0.000001101 0.000000405 43 1 0.000000262 0.000001437 0.000000754 44 1 0.000000666 0.000000508 0.000000591 45 1 0.000000554 0.000000049 0.000000390 46 1 -0.000000814 0.000000573 -0.000000261 47 1 -0.000000796 0.000001092 -0.000000045 48 1 -0.000000682 0.000001039 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 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 0.000000396 RMS 0.000000087 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= 3.32D-11 DEPred=-2.49D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.53744854D-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= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89711 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90808 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00001 0.00001 1.27262 D6 -0.83468 0.00000 0.00000 0.00002 0.00002 -0.83466 D7 -2.93359 -0.00000 0.00000 0.00002 0.00002 -2.93357 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 0.00000 0.00000 0.00001 0.00001 3.11844 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 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3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00389 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 0.000306 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.682757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978166 7.926541 6.674017 2 9 0 -1.988329 10.819579 2.821609 3 9 0 2.368734 9.374742 -0.053901 4 8 0 1.084377 8.418136 4.471014 5 7 0 1.125660 11.198127 5.088905 6 7 0 2.144331 10.919007 5.933713 7 7 0 2.700412 12.625217 4.565926 8 7 0 -0.492531 7.381459 6.490037 9 7 0 3.769606 4.254458 11.989557 10 6 0 3.060384 11.798051 5.581507 11 6 0 1.478334 12.214667 4.284375 12 6 0 -0.101740 10.427992 5.116292 13 6 0 -0.054997 9.191339 4.180189 14 6 0 -1.351341 8.339583 4.374188 15 6 0 -1.369517 7.118368 3.444134 16 6 0 -1.478622 7.879737 5.803604 17 6 0 -2.193931 7.228538 8.034339 18 6 0 -0.874653 7.012525 7.765531 19 6 0 2.985486 4.722177 11.278202 20 6 0 0.120909 6.429455 8.682179 21 6 0 -0.114428 6.371138 10.060144 22 6 0 0.818309 5.809800 10.914041 23 6 0 2.013868 5.301451 10.396963 24 6 0 2.264250 5.361248 9.023426 25 6 0 1.322244 5.921767 8.177746 26 6 0 0.070385 9.649145 2.730456 27 6 0 1.179564 9.294261 1.966905 28 6 0 1.284325 9.733452 0.659026 29 6 0 0.321867 10.524071 0.058193 30 6 0 -0.789944 10.885334 0.808453 31 6 0 -0.892046 10.445673 2.114849 32 1 0 4.019503 11.849584 6.077645 33 1 0 0.822026 12.620353 3.528144 34 1 0 0.911368 7.972171 5.323321 35 1 0 -2.207647 8.975356 4.141041 36 1 0 -2.744200 7.002729 8.934950 37 1 0 -1.027428 6.781991 10.475351 38 1 0 0.629037 5.770715 11.980303 39 1 0 3.191378 4.966864 8.624124 40 1 0 1.510851 5.962712 7.112261 41 1 0 1.954292 8.676535 2.399734 42 1 0 0.442395 10.846384 -0.968797 43 1 0 -1.578163 11.502427 0.394344 44 1 0 -0.929936 11.080864 4.842115 45 1 0 -0.239448 10.104771 6.147349 46 1 0 -0.487712 6.499143 3.617021 47 1 0 -2.260786 6.514949 3.627525 48 1 0 -1.377690 7.428421 2.397915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918383 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647488 4.234263 4.799950 0.000000 5 N 5.482448 3.870512 5.596286 2.848130 0.000000 6 N 5.978535 5.174356 6.187619 3.085020 1.352516 7 N 7.666019 5.318577 5.658481 4.507783 2.188592 8 N 2.551342 5.245517 7.415061 2.763656 4.375919 9 N 9.341926 12.661197 13.161483 9.004175 10.140216 10 C 7.255774 5.836433 6.173219 4.069598 2.084640 11 C 6.630144 4.012943 5.261048 3.821477 1.343504 12 C 4.117960 2.996353 5.826102 2.421317 1.449264 13 C 4.045221 2.869613 4.882174 1.407336 2.499383 14 C 2.847170 2.994434 5.875243 2.438907 3.849367 15 C 3.697707 3.803870 5.594818 2.960655 5.057234 16 C 1.734486 4.218384 7.165720 2.938475 4.278410 17 C 1.718345 6.333278 9.531198 4.985954 5.954234 18 C 2.539999 6.338477 8.788807 4.082571 5.355823 19 C 8.187283 11.551238 12.265532 7.975722 9.149004 20 C 3.984752 7.620260 9.489285 4.755737 6.054864 21 C 4.699589 8.700375 10.838895 6.071714 7.039237 22 C 6.072200 9.922830 11.636510 6.956063 7.941079 23 C 6.758093 10.190844 11.222218 6.759775 7.983431 24 C 6.291532 9.291950 9.925568 5.609021 7.130638 25 C 4.977333 7.977259 8.987669 4.475299 6.117153 26 C 5.273775 2.369921 3.620821 2.360742 3.012513 27 C 6.427619 3.618378 2.346115 2.654659 3.657116 28 C 7.590381 4.070221 1.346432 4.037485 4.668434 29 C 7.836231 3.613973 2.350146 4.948673 5.138919 30 C 6.924422 2.343768 3.605937 4.797343 4.699962 31 C 5.611055 1.356890 4.059933 3.683567 3.671830 32 H 8.044457 6.910624 6.815111 4.792814 3.126712 33 H 6.809540 3.411755 5.075169 4.314679 2.133282 34 H 4.117637 4.772268 5.745053 0.977366 3.241552 35 H 2.847751 2.278192 6.220957 3.355115 4.117049 36 H 2.453566 7.246560 10.609806 6.048810 6.882532 37 H 4.423292 8.706619 11.363160 6.571815 7.290531 38 H 6.768764 10.780692 12.682177 7.975312 8.786057 39 H 7.115187 9.734106 9.768022 5.796470 7.456112 40 H 4.919345 7.364992 7.983219 3.631415 5.626003 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867825 4.502923 2.591051 5.991666 6.106253 43 H 7.360793 2.554630 4.506213 5.763784 5.426063 44 H 4.183403 2.295847 6.145165 3.359359 2.073676 45 H 3.538734 3.824930 6.766909 2.721645 2.044322 46 H 4.193453 4.642273 5.468456 2.623604 5.181685 47 H 3.433416 4.387889 6.569913 3.940014 5.961192 48 H 4.592897 3.471649 4.882136 3.367350 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447110 6.433823 0.000000 9 N 9.150464 11.239354 7.628149 0.000000 10 C 1.317543 1.358377 5.740638 9.923301 0.000000 11 C 2.200592 1.319582 5.666494 11.313032 2.087823 12 C 2.440104 3.603158 3.364708 10.017066 3.477429 13 C 3.301019 4.419569 2.966901 9.999331 4.297004 14 C 4.615764 5.900858 2.476363 10.045207 5.734278 15 C 5.743692 6.938885 3.180542 10.374817 6.789096 16 C 4.730738 6.443272 1.300711 8.885526 6.000425 17 C 6.070644 8.068992 2.302828 7.749366 7.382728 18 C 5.265969 7.383825 1.381671 6.857001 6.569303 19 C 8.226288 10.372750 6.488058 1.157424 9.084379 20 C 5.639537 7.873045 2.467409 5.383525 6.861232 21 C 6.543129 8.787676 3.729528 4.825835 7.719392 22 C 7.257135 9.502146 4.874446 3.505135 8.325982 23 C 7.175971 9.386686 5.086505 2.591364 8.154117 24 C 6.359984 8.533744 4.254309 3.505569 7.342552 25 C 5.539307 7.738271 2.876190 4.826945 6.655247 26 C 4.021773 4.375271 4.426480 11.336571 4.656865 27 C 4.393876 4.490341 5.187816 11.513535 4.782447 28 C 5.474256 5.062754 6.533742 12.828754 5.625636 29 C 6.164339 5.512889 7.204712 13.912311 6.295196 30 C 5.905878 5.415568 6.681766 13.775889 6.200010 31 C 4.901771 4.864561 5.356426 12.552769 5.428476 32 H 2.098323 2.151024 6.363384 9.628037 1.081073 33 H 3.229524 2.146007 6.160104 12.258545 3.146859 34 H 3.252171 5.042337 1.918619 8.150436 4.395712 35 H 5.092265 6.131154 3.316613 10.936802 6.147740 36 H 6.945675 8.963511 3.345303 7.701512 8.242202 37 H 6.913859 9.108314 4.065489 5.629634 8.113001 38 H 8.084694 10.307656 5.830560 3.487448 9.120571 39 H 6.615333 8.681037 4.894464 3.488267 7.479292 40 H 5.133725 7.231033 2.532497 5.639869 6.228599 41 H 4.189726 4.565214 4.939103 10.715169 4.592492 42 H 7.109606 6.236669 8.277318 14.914515 7.118006 43 H 6.699399 6.080210 7.437638 14.682665 6.964924 44 H 3.266329 3.954836 4.073398 10.944014 4.121130 45 H 2.528048 4.182861 2.756431 9.188583 3.751835 46 H 5.641800 6.970892 3.005449 9.657262 6.672826 47 H 6.642235 7.926503 3.474413 10.554573 7.748811 48 H 6.090213 6.952544 4.187025 11.338796 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391530 1.551704 0.000000 14 C 4.799105 2.544342 1.563212 0.000000 15 C 5.898180 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976879 2.526358 1.506947 2.481670 17 C 7.239423 4.809239 4.825153 3.916770 4.664952 18 C 6.687098 4.391045 4.274780 3.672809 4.350927 19 C 10.359659 8.947425 8.921868 8.919591 9.277953 20 C 7.392697 5.362222 5.284587 4.937094 5.489362 21 C 8.369184 6.395303 6.521575 6.142869 6.775337 22 C 9.241777 7.469142 7.585660 7.340086 7.892936 23 C 9.243543 7.657852 7.619692 7.538481 7.942941 24 C 8.369326 6.821693 6.595866 6.599878 6.886235 25 C 7.401574 5.630834 5.344844 5.240319 5.575349 26 C 3.313441 2.515640 1.525462 2.537344 2.997914 27 C 3.740148 3.584093 2.536407 3.621036 3.662585 28 C 4.397411 4.719193 3.806082 4.763615 4.651706 29 C 4.696396 5.076715 4.348454 5.118537 5.091580 30 C 4.358238 4.386372 3.844265 4.417067 4.633871 31 C 3.668091 3.103797 2.557271 3.122688 3.614683 32 H 3.131556 4.464276 5.221892 6.638361 7.639458 33 H 1.080373 2.860419 3.598953 4.874864 5.922985 34 H 4.404501 2.664640 1.930540 2.481068 3.076160 35 H 4.909189 2.737903 2.163812 1.091708 2.153264 36 H 8.162227 5.770371 5.884691 4.952554 5.661465 37 H 8.609356 6.547499 6.810260 6.305173 7.047566 38 H 10.073387 8.326999 8.544609 8.268856 8.869982 39 H 8.619664 7.278285 6.937846 7.076263 7.229318 40 H 6.861847 5.150055 4.633892 4.619383 4.804916 41 H 4.036928 3.830738 2.733548 3.865128 3.816591 42 H 5.526407 6.123678 5.431264 6.168389 6.054345 43 H 4.998180 5.062710 4.689753 5.088633 5.344598 44 H 2.719623 1.089644 2.184942 2.812679 4.224803 45 H 3.297440 1.089273 2.176718 2.737937 4.183662 46 H 6.080947 4.222871 2.784298 2.169418 1.091289 47 H 6.848303 4.710607 3.511980 2.171148 1.091836 48 H 5.884195 4.244414 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717524 3.027103 2.500914 3.716477 1.399133 22 C 5.973031 4.402169 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753891 2.487173 3.717286 1.398358 26 C 3.869686 6.254410 5.761670 10.287701 6.766976 27 C 4.877201 7.243027 6.561264 10.529271 7.377179 28 C 6.126730 8.530423 7.909933 11.864810 8.754480 29 C 6.576018 8.989365 8.553693 12.909122 9.548790 30 C 5.870215 8.219293 7.962836 12.722186 9.092859 31 C 4.531557 6.861868 6.611884 11.478707 7.764401 32 H 6.787059 7.986832 7.085115 8.883406 7.166619 33 H 5.739698 7.646794 7.230622 11.274978 8.085966 34 H 2.439522 4.188734 3.174142 7.094014 3.779779 35 H 2.120371 4.267240 4.332033 9.797818 5.703133 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742020 2.723896 4.581581 2.158338 38 H 6.858704 5.066066 4.644080 2.673057 3.401434 39 H 6.184584 5.870654 4.631903 2.673273 3.401518 40 H 3.784775 4.022182 2.686912 4.590047 2.148122 41 H 4.899604 7.145154 6.289963 9.773817 6.919522 42 H 7.639157 10.054625 9.629204 13.927031 10.618566 43 H 6.511059 8.775809 8.659593 13.610916 9.864588 44 H 3.387142 5.160271 5.010070 9.858329 6.122579 45 H 2.569920 3.956444 3.547390 8.105440 4.479192 46 H 2.769311 4.791231 4.198025 8.597348 5.102068 47 H 2.685097 4.464716 4.392271 9.448294 5.588319 48 H 3.436945 5.698727 5.407155 10.257707 6.537256 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405838 1.384460 0.000000 26 C 8.031427 9.070338 9.025237 7.924681 6.718145 27 C 8.701700 9.608497 9.365067 8.151050 7.068849 28 C 10.081800 10.989884 10.723912 9.488920 8.429801 29 C 10.838645 11.845684 11.705929 10.526300 9.386645 30 C 10.316399 11.422366 11.444677 10.359991 9.132624 31 C 8.962938 10.091701 10.173533 9.140132 7.882102 32 H 7.934926 8.373611 8.096735 7.338735 6.842853 33 H 9.088270 10.046647 10.107793 9.218065 8.169459 34 H 5.104220 5.995053 5.838672 4.726307 3.538463 35 H 6.797007 8.065401 8.393768 7.543031 6.170861 36 H 2.929278 4.246334 5.260327 5.271324 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262950 9.055498 8.680462 7.413535 6.432236 42 H 11.915344 12.911635 12.743481 11.543413 10.425221 43 H 11.040849 12.198898 12.304762 11.266733 10.006871 44 H 7.076327 8.228534 8.539551 7.771756 6.543320 45 H 5.409770 6.502844 6.797685 6.086158 4.904988 46 H 6.455196 7.444957 7.325297 6.172301 4.940598 47 H 6.782782 7.941749 8.097563 7.136016 5.821896 48 H 7.837311 8.942413 8.944911 7.838005 6.554853 26 27 28 29 30 26 C 0.000000 27 C 1.392563 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625046 5.611873 6.428114 7.187718 7.198954 33 H 3.166914 3.691638 4.096310 4.084741 3.606308 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762819 4.037544 4.989289 5.046445 4.094391 36 H 7.308978 8.318696 9.600874 10.029827 9.215948 37 H 8.331217 9.141989 10.507881 11.150827 10.504416 38 H 10.045596 10.629516 12.012660 12.838436 12.368633 39 H 8.148600 8.190991 9.476287 10.606216 10.581301 40 H 5.904655 6.138702 7.477569 8.484076 8.322492 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988581 4.921047 4.976237 4.040824 45 H 3.461034 4.488501 5.708017 6.129332 5.423665 46 H 3.319636 3.649023 4.727642 5.433297 5.217094 47 H 4.007777 4.724218 5.633698 5.956785 5.404703 48 H 2.671913 3.194788 3.927241 4.236253 3.849946 31 32 33 34 35 31 C 0.000000 32 H 6.465140 0.000000 33 H 3.108807 4.161478 0.000000 34 H 4.434502 5.026314 4.983596 0.000000 35 H 2.828089 7.126641 4.779180 3.483163 0.000000 36 H 7.861178 8.797947 8.573751 5.229423 5.211595 37 H 9.129014 8.395941 9.261244 5.631951 6.806413 38 H 11.022528 9.126295 10.880890 7.017231 8.931435 39 H 9.437286 7.385268 9.495195 5.012546 8.081802 40 H 7.130567 6.482208 7.592401 2.756377 5.633064 41 H 3.363428 5.278292 4.255471 3.182952 4.521413 42 H 3.383810 7.965830 4.849078 6.933382 6.052595 43 H 2.132515 7.984629 4.102605 6.554028 4.562902 44 H 2.800516 5.158916 2.676923 3.644987 2.560706 45 H 4.099166 4.603031 3.783532 2.559566 3.028970 46 H 4.242064 7.415987 6.260392 2.653054 3.060132 47 H 4.428570 8.596711 6.840289 3.880951 2.513986 48 H 3.069166 7.887762 5.750854 3.754125 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317081 0.000000 38 H 4.708584 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744396 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814507 10.098881 7.350856 5.456133 42 H 11.091090 12.233078 13.909581 11.582306 9.502387 43 H 9.723625 11.145068 13.113303 11.540858 9.239094 44 H 6.055909 7.086830 9.032265 8.286726 6.107903 45 H 4.864891 5.513019 7.318583 6.656055 4.599049 46 H 5.798768 6.885345 8.468897 6.399583 4.061861 47 H 5.351671 6.963132 8.869829 7.555704 5.164649 48 H 6.691891 8.110828 9.929608 8.105636 5.719881 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479374 5.975364 4.514486 0.000000 45 H 4.571320 7.187102 6.069817 1.770076 0.000000 46 H 3.490874 6.386966 6.050420 4.763254 4.411887 47 H 4.893547 6.869839 5.982840 4.908561 4.829300 48 H 3.558074 5.131269 4.544448 4.417572 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724513 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4440794266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000014 0.000022 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000264 0.000000729 0.000000275 2 9 0.000000350 0.000001188 0.000000657 3 9 -0.000000366 0.000000360 -0.000000126 4 8 -0.000000127 -0.000000004 -0.000000180 5 7 0.000000759 -0.000000286 0.000000624 6 7 0.000000428 -0.000000379 -0.000000008 7 7 0.000001488 -0.000000364 0.000000487 8 7 -0.000000275 0.000000214 -0.000000122 9 7 -0.000000448 -0.000002126 -0.000001139 10 6 0.000001036 -0.000000926 0.000000202 11 6 0.000000564 -0.000000550 0.000000603 12 6 0.000000802 0.000000422 0.000000362 13 6 -0.000000123 0.000000354 0.000000093 14 6 -0.000000140 0.000000772 0.000000089 15 6 -0.000000688 0.000000814 -0.000000041 16 6 0.000000218 0.000000297 0.000000338 17 6 -0.000000001 0.000000182 0.000000032 18 6 -0.000000099 -0.000000013 -0.000000187 19 6 -0.000000455 -0.000001809 -0.000001042 20 6 -0.000000253 -0.000000520 -0.000000419 21 6 -0.000000083 -0.000000695 -0.000000326 22 6 -0.000000164 -0.000001137 -0.000000548 23 6 -0.000000305 -0.000001364 -0.000000761 24 6 -0.000000486 -0.000001140 -0.000000763 25 6 -0.000000510 -0.000000735 -0.000000566 26 6 0.000000135 0.000000543 0.000000207 27 6 -0.000000296 0.000000373 0.000000129 28 6 -0.000000309 0.000000574 0.000000138 29 6 0.000000004 0.000000957 0.000000351 30 6 0.000000087 0.000001168 0.000000569 31 6 0.000000218 0.000000879 0.000000504 32 1 0.000001080 -0.000001185 0.000000156 33 1 0.000000936 0.000000274 0.000000604 34 1 -0.000000190 -0.000000196 -0.000000086 35 1 -0.000000025 0.000000959 0.000000396 36 1 -0.000000071 0.000000252 0.000000126 37 1 0.000000040 -0.000000521 -0.000000145 38 1 -0.000000061 -0.000001274 -0.000000523 39 1 -0.000000637 -0.000001331 -0.000000971 40 1 -0.000000520 -0.000000588 -0.000000591 41 1 -0.000000333 0.000000055 -0.000000181 42 1 -0.000000088 0.000001110 0.000000383 43 1 0.000000267 0.000001476 0.000000744 44 1 0.000000669 0.000000457 0.000000628 45 1 0.000000542 0.000000031 0.000000293 46 1 -0.000000807 0.000000579 -0.000000247 47 1 -0.000000811 0.000001078 -0.000000037 48 1 -0.000000686 0.000001045 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000111 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= 6.28D-11 DEPred=-4.68D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01272 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.69691749D-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: 0.41718 0.58282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.708689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978180 7.926503 6.674004 2 9 0 -1.988326 10.819595 2.821619 3 9 0 2.368716 9.374734 -0.053910 4 8 0 1.084370 8.418126 4.471006 5 7 0 1.125675 11.198111 5.088909 6 7 0 2.144342 10.918981 5.933720 7 7 0 2.700446 12.625179 4.565927 8 7 0 -0.492533 7.381467 6.490038 9 7 0 3.769621 4.254512 11.989571 10 6 0 3.060407 11.798012 5.581512 11 6 0 1.478363 12.214643 4.284375 12 6 0 -0.101732 10.427988 5.116294 13 6 0 -0.055001 9.191337 4.180188 14 6 0 -1.351349 8.339588 4.374188 15 6 0 -1.369538 7.118379 3.444127 16 6 0 -1.478628 7.879733 5.803601 17 6 0 -2.193943 7.228501 8.034326 18 6 0 -0.874658 7.012515 7.765526 19 6 0 2.985498 4.722220 11.278212 20 6 0 0.120907 6.429457 8.682178 21 6 0 -0.114447 6.371111 10.060139 22 6 0 0.818294 5.809785 10.914039 23 6 0 2.013875 5.301480 10.396969 24 6 0 2.264274 5.361306 9.023437 25 6 0 1.322263 5.921811 8.177753 26 6 0 0.070380 9.649147 2.730455 27 6 0 1.179553 9.294256 1.966899 28 6 0 1.284313 9.733450 0.659021 29 6 0 0.321860 10.524079 0.058195 30 6 0 -0.789946 10.885348 0.808459 31 6 0 -0.892048 10.445683 2.114854 32 1 0 4.019525 11.849534 6.077651 33 1 0 0.822062 12.620334 3.528142 34 1 0 0.911363 7.972167 5.323317 35 1 0 -2.207652 8.975369 4.141049 36 1 0 -2.744215 7.002676 8.934931 37 1 0 -1.027465 6.781930 10.475340 38 1 0 0.629008 5.770678 11.980298 39 1 0 3.191420 4.966955 8.624141 40 1 0 1.510884 5.962779 7.112272 41 1 0 1.954278 8.676523 2.399724 42 1 0 0.442387 10.846395 -0.968795 43 1 0 -1.578162 11.502448 0.394355 44 1 0 -0.929922 11.080869 4.842120 45 1 0 -0.239443 10.104765 6.147351 46 1 0 -0.487735 6.499148 3.617006 47 1 0 -2.260809 6.514964 3.627520 48 1 0 -1.377714 7.428438 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918400 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647494 4.234263 4.799949 0.000000 5 N 5.482478 3.870515 5.596288 2.848126 0.000000 6 N 5.978559 5.174359 6.187629 3.085020 1.352516 7 N 7.666050 5.318583 5.658474 4.507771 2.188592 8 N 2.551342 5.245515 7.415060 2.763652 4.375904 9 N 9.341926 12.661185 13.161483 9.004170 10.140175 10 C 7.255801 5.836438 6.173223 4.069591 2.084640 11 C 6.630177 4.012948 5.261039 3.821466 1.343504 12 C 4.117990 2.996352 5.826102 2.421317 1.449264 13 C 4.045232 2.869613 4.882174 1.407336 2.499382 14 C 2.847169 2.994435 5.875241 2.438906 3.849367 15 C 3.697688 3.803868 5.594814 2.960656 5.057233 16 C 1.734486 4.218388 7.165719 2.938475 4.278412 17 C 1.718345 6.333289 9.531197 4.985959 5.954254 18 C 2.539999 6.338480 8.788807 4.082572 5.355821 19 C 8.187284 11.551228 12.265533 7.975718 9.148966 20 C 3.984752 7.620257 9.489285 4.755737 6.054849 21 C 4.699587 8.700380 10.838904 6.071724 7.039244 22 C 6.072199 9.922831 11.636519 6.956070 7.941075 23 C 6.758094 10.190836 11.222218 6.759771 7.983399 24 C 6.291533 9.291935 9.925559 5.609006 7.130582 25 C 4.977334 7.977246 8.987659 4.475283 6.117102 26 C 5.273783 2.369921 3.620821 2.360742 3.012515 27 C 6.427622 3.618378 2.346115 2.654659 3.657118 28 C 7.590383 4.070221 1.346432 4.037485 4.668437 29 C 7.836236 3.613973 2.350146 4.948673 5.138923 30 C 6.924431 2.343768 3.605937 4.797342 4.699966 31 C 5.611066 1.356890 4.059933 3.683567 3.671833 32 H 8.044481 6.910629 6.815119 4.792808 3.126712 33 H 6.809576 3.411761 5.075151 4.314666 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241541 35 H 2.847753 2.278194 6.220958 3.355115 4.117049 36 H 2.453566 7.246573 10.609806 6.048816 6.882557 37 H 4.423289 8.706632 11.363176 6.571834 7.290562 38 H 6.768762 10.780696 12.682191 7.975325 8.786065 39 H 7.115189 9.734085 9.768005 5.796445 7.456035 40 H 4.919348 7.364973 7.983199 3.631381 5.625929 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867830 4.502923 2.591051 5.991666 6.106256 43 H 7.360804 2.554630 4.506213 5.763784 5.426067 44 H 4.183441 2.295846 6.145162 3.359359 2.073676 45 H 3.538766 3.824927 6.766910 2.721646 2.044321 46 H 4.193434 4.642270 5.468449 2.623605 5.181683 47 H 3.433384 4.387889 6.569910 3.940015 5.961191 48 H 4.592879 3.471645 4.882134 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447090 6.433804 0.000000 9 N 9.150411 11.239292 7.628149 0.000000 10 C 1.317543 1.358377 5.740616 9.923236 0.000000 11 C 2.200591 1.319582 5.666478 11.312983 2.087823 12 C 2.440103 3.603158 3.364698 10.017041 3.477429 13 C 3.301020 4.419564 2.966897 9.999322 4.297002 14 C 4.615762 5.900855 2.476365 10.045210 5.734275 15 C 5.743692 6.938879 3.180554 10.374840 6.789093 16 C 4.730737 6.443272 1.300711 8.885526 6.000422 17 C 6.070659 8.069012 2.302828 7.749366 7.382744 18 C 5.265962 7.383820 1.381671 6.857002 6.569295 19 C 8.226239 10.372694 6.488059 1.157424 9.084319 20 C 5.639515 7.873024 2.467409 5.383526 6.861207 21 C 6.543133 8.787681 3.729529 4.825835 7.719395 22 C 7.257125 9.502137 4.874447 3.505135 8.325970 23 C 7.175928 9.386639 5.086506 2.591364 8.154066 24 C 6.359913 8.533667 4.254308 3.505569 7.342470 25 C 5.539242 7.738204 2.876189 4.826945 6.655175 26 C 4.021778 4.375268 4.426478 11.336564 4.656866 27 C 4.393884 4.490335 5.187814 11.513532 4.782450 28 C 5.474265 5.062750 6.533740 12.828752 5.625641 29 C 6.164347 5.512889 7.204711 13.912306 6.295202 30 C 5.905884 5.415571 6.681765 13.775881 6.200016 31 C 4.901776 4.864563 5.356424 12.552761 5.428481 32 H 2.098323 2.151024 6.363361 9.627960 1.081073 33 H 3.229524 2.146008 6.160091 12.258501 3.146860 34 H 3.252159 5.042318 1.918617 8.150432 4.395695 35 H 5.092264 6.131155 3.316611 10.936800 6.147739 36 H 6.945696 8.963540 3.345303 7.701512 8.242226 37 H 6.913889 9.108349 4.065492 5.629633 8.113034 38 H 8.084700 10.307664 5.830562 3.487448 9.120577 39 H 6.615237 8.680930 4.894463 3.488267 7.479178 40 H 5.133633 7.230940 2.532495 5.639868 6.228498 41 H 4.189734 4.565204 4.939101 10.715168 4.592492 42 H 7.109615 6.236670 8.277317 14.914511 7.118013 43 H 6.699405 6.080216 7.437637 14.682657 6.964931 44 H 3.266328 3.954839 4.073392 10.943990 4.121131 45 H 2.528046 4.182862 2.756419 9.188558 3.751835 46 H 5.641800 6.970882 3.005465 9.657293 6.672821 47 H 6.642234 7.926499 3.474426 10.554602 7.748807 48 H 6.090215 6.952540 4.187036 11.338820 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391524 1.551704 0.000000 14 C 4.799103 2.544342 1.563212 0.000000 15 C 5.898175 3.918799 2.562606 1.535153 0.000000 16 C 5.462901 2.976884 2.526360 1.506947 2.481669 17 C 7.239445 4.809259 4.825161 3.916770 4.664943 18 C 6.687096 4.391048 4.274781 3.672810 4.350931 19 C 10.359615 8.947403 8.921861 8.919593 9.277974 20 C 7.392681 5.362215 5.284585 4.937096 5.489373 21 C 8.369191 6.395312 6.521582 6.142871 6.775343 22 C 9.241771 7.469143 7.585664 7.340089 7.892947 23 C 9.243506 7.657834 7.619686 7.538483 7.942960 24 C 8.369264 6.821658 6.595850 6.599879 6.886261 25 C 7.401519 5.630801 5.344828 5.240320 5.575373 26 C 3.313436 2.515640 1.525462 2.537343 2.997912 27 C 3.740140 3.584093 2.536407 3.621034 3.662582 28 C 4.397404 4.719193 3.806082 4.763615 4.651703 29 C 4.696393 5.076714 4.348454 5.118537 5.091577 30 C 4.358239 4.386372 3.844265 4.417068 4.633868 31 C 3.668091 3.103797 2.557271 3.122688 3.614681 32 H 3.131557 4.464276 5.221890 6.638358 7.639455 33 H 1.080373 2.860420 3.598947 4.874863 5.922979 34 H 4.404485 2.664634 1.930539 2.481070 3.076170 35 H 4.909190 2.737902 2.163812 1.091708 2.153264 36 H 8.162256 5.770395 5.884700 4.952553 5.661453 37 H 8.609389 6.547526 6.810277 6.305177 7.047564 38 H 10.073397 8.327009 8.544618 8.268859 8.869988 39 H 8.619577 7.278236 6.937822 7.076263 7.229350 40 H 6.861768 5.150005 4.633865 4.619384 4.804948 41 H 4.036917 3.830738 2.733548 3.865126 3.816588 42 H 5.526404 6.123678 5.431264 6.168389 6.054341 43 H 4.998183 5.062709 4.689753 5.088634 5.344596 44 H 2.719626 1.089644 2.184942 2.812682 4.224804 45 H 3.297442 1.089273 2.176718 2.737935 4.183663 46 H 6.080938 4.222872 2.784298 2.169418 1.091289 47 H 6.848300 4.710607 3.511980 2.171148 1.091836 48 H 5.884190 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254416 5.761672 10.287695 6.766975 27 C 4.877200 7.243029 6.561265 10.529269 7.377179 28 C 6.126729 8.530424 7.909934 11.864808 8.754480 29 C 6.576019 8.989369 8.553694 12.909118 9.548790 30 C 5.870217 8.219299 7.962838 12.722180 9.092858 31 C 4.531560 6.861876 6.611886 11.478699 7.764399 32 H 6.787055 7.986845 7.085104 8.883336 7.166590 33 H 5.739702 7.646818 7.230623 11.274939 8.085954 34 H 2.439524 4.188738 3.174144 7.094009 3.779778 35 H 2.120371 4.267240 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742015 2.723896 4.581580 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022186 2.686913 4.590047 2.148122 41 H 4.899602 7.145154 6.289963 9.773816 6.919521 42 H 7.639157 10.054629 9.629205 13.927028 10.618566 43 H 6.511062 8.775817 8.659595 13.610909 9.864587 44 H 3.387151 5.160297 5.010076 9.858307 6.122575 45 H 2.569924 3.956468 3.547393 8.105417 4.479184 46 H 2.769311 4.791222 4.198032 8.597377 5.102084 47 H 2.685095 4.464700 4.392273 9.448320 5.588331 48 H 3.436945 5.698718 5.407158 10.257729 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031435 9.070343 9.025232 7.924668 6.718132 27 C 8.701709 9.608504 9.365064 8.151039 7.068837 28 C 10.081809 10.989891 10.723910 9.488910 8.429790 29 C 10.838653 11.845690 11.705927 10.526289 9.386634 30 C 10.316405 11.422369 11.444673 10.359979 9.132613 31 C 8.962944 10.091704 10.173527 9.140119 7.882090 32 H 7.934926 8.373595 8.096675 7.338642 6.842773 33 H 9.088279 10.046644 10.107761 9.218011 8.169412 34 H 5.104228 5.995059 5.838669 4.726293 3.538446 35 H 6.797006 8.065399 8.393765 7.543029 6.170859 36 H 2.929274 4.246331 5.260327 5.271327 4.275258 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262960 9.055507 8.680461 7.413523 6.432224 42 H 11.915351 12.911641 12.743479 11.543403 10.425212 43 H 11.040855 12.198901 12.304757 11.266721 10.006861 44 H 7.076337 8.228535 8.539534 7.771724 6.543292 45 H 5.409779 6.502844 6.797665 6.086121 4.904953 46 H 6.455207 7.444972 7.325323 6.172335 4.940630 47 H 6.782783 7.941757 8.097587 7.136050 5.821929 48 H 7.837317 8.942424 8.944931 7.838030 6.554875 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625049 5.611878 6.428122 7.187727 7.198962 33 H 3.166904 3.691622 4.096294 4.084730 3.606303 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037545 4.989290 5.046447 4.094394 36 H 7.308985 8.318699 9.600877 10.029832 9.215956 37 H 8.331232 9.142005 10.507897 11.150841 10.504429 38 H 10.045605 10.629527 12.012672 12.838447 12.368641 39 H 8.148579 8.190971 9.476268 10.606198 10.581282 40 H 5.904632 6.138678 7.477549 8.484058 8.322473 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988579 4.921045 4.976235 4.040822 45 H 3.461033 4.488502 5.708017 6.129331 5.423664 46 H 3.319632 3.649017 4.727636 5.433291 5.217090 47 H 4.007776 4.724215 5.633696 5.956783 5.404702 48 H 2.671911 3.194787 3.927239 4.236250 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465146 0.000000 33 H 3.108804 4.161478 0.000000 34 H 4.434502 5.026297 4.983581 0.000000 35 H 2.828092 7.126640 4.779183 3.483164 0.000000 36 H 7.861187 8.797968 8.573784 5.229428 5.211595 37 H 9.129028 8.395974 9.261278 5.631967 6.806413 38 H 11.022535 9.126299 10.880901 7.017241 8.931434 39 H 9.437266 7.385138 9.495118 5.012524 8.081799 40 H 7.130547 6.482098 7.592331 2.756343 5.633061 41 H 3.363428 5.278295 4.255453 3.182952 4.521413 42 H 3.383810 7.965840 4.849067 6.933382 6.052598 43 H 2.132515 7.984637 4.102605 6.554029 4.562905 44 H 2.800513 5.158916 2.676927 3.644984 2.560708 45 H 4.099164 4.603030 3.783534 2.559562 3.028965 46 H 4.242060 7.415982 6.260381 2.653066 3.060131 47 H 4.428569 8.596707 6.840286 3.880959 2.513987 48 H 3.069163 7.887762 5.750845 3.754135 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317071 0.000000 38 H 4.708579 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744401 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814524 10.098895 7.350836 5.456108 42 H 11.091094 12.233092 13.909591 11.582289 9.502369 43 H 9.723634 11.145080 13.113309 11.540839 9.239078 44 H 6.055940 7.086858 9.032275 8.286681 6.107861 45 H 4.864919 5.513048 7.318592 6.656005 4.598996 46 H 5.798755 6.885347 8.468910 6.399624 4.061902 47 H 5.351650 6.963120 8.869831 7.555749 5.164695 48 H 6.691879 8.110827 9.929616 8.105667 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975361 4.514483 0.000000 45 H 4.571322 7.187102 6.069815 1.770076 0.000000 46 H 3.490868 6.386959 6.050416 4.763255 4.411889 47 H 4.893544 6.869837 5.982839 4.908564 4.829300 48 H 3.558074 5.131266 4.544444 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724516 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445242810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000011 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1398 612. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000121 0.000000758 0.000000269 2 9 0.000000352 0.000001154 0.000000679 3 9 -0.000000394 0.000000370 -0.000000107 4 8 -0.000000180 -0.000000047 -0.000000120 5 7 0.000000849 -0.000000053 0.000000386 6 7 0.000000639 -0.000000575 0.000000139 7 7 0.000001104 -0.000000387 0.000000305 8 7 -0.000000243 0.000000070 -0.000000035 9 7 -0.000000455 -0.000002152 -0.000001149 10 6 0.000001001 -0.000000985 0.000000397 11 6 0.000000732 -0.000000308 0.000000532 12 6 0.000000577 0.000000240 0.000000380 13 6 0.000000047 0.000000386 0.000000153 14 6 -0.000000160 0.000000697 0.000000122 15 6 -0.000000640 0.000000822 -0.000000072 16 6 -0.000000054 0.000000449 0.000000162 17 6 0.000000026 0.000000246 0.000000065 18 6 -0.000000146 -0.000000048 -0.000000136 19 6 -0.000000401 -0.000001815 -0.000000983 20 6 -0.000000243 -0.000000501 -0.000000405 21 6 -0.000000068 -0.000000698 -0.000000345 22 6 -0.000000159 -0.000001110 -0.000000522 23 6 -0.000000378 -0.000001343 -0.000000756 24 6 -0.000000499 -0.000001164 -0.000000833 25 6 -0.000000474 -0.000000748 -0.000000555 26 6 0.000000030 0.000000545 0.000000240 27 6 -0.000000239 0.000000377 0.000000074 28 6 -0.000000238 0.000000574 0.000000109 29 6 -0.000000045 0.000000959 0.000000350 30 6 0.000000114 0.000001163 0.000000556 31 6 0.000000209 0.000000910 0.000000498 32 1 0.000001092 -0.000001171 0.000000165 33 1 0.000001011 0.000000199 0.000000702 34 1 -0.000000169 -0.000000147 -0.000000161 35 1 -0.000000035 0.000000971 0.000000392 36 1 -0.000000047 0.000000273 0.000000106 37 1 0.000000074 -0.000000490 -0.000000143 38 1 -0.000000031 -0.000001240 -0.000000530 39 1 -0.000000652 -0.000001388 -0.000000969 40 1 -0.000000545 -0.000000633 -0.000000581 41 1 -0.000000323 0.000000067 -0.000000173 42 1 -0.000000088 0.000001106 0.000000393 43 1 0.000000264 0.000001458 0.000000748 44 1 0.000000694 0.000000457 0.000000617 45 1 0.000000537 0.000000053 0.000000319 46 1 -0.000000821 0.000000577 -0.000000258 47 1 -0.000000815 0.000001079 -0.000000041 48 1 -0.000000686 0.000001043 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 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 0.000000178 RMS 0.000000032 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= -5.14D-11 DEPred=-5.71D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.49960191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01500 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000016 0.000004 NO Predicted change in Energy=-4.386952D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926482 6.673996 2 9 0 -1.988324 10.819604 2.821625 3 9 0 2.368706 9.374730 -0.053916 4 8 0 1.084366 8.418121 4.471001 5 7 0 1.125684 11.198101 5.088913 6 7 0 2.144347 10.918966 5.933725 7 7 0 2.700466 12.625156 4.565930 8 7 0 -0.492534 7.381470 6.490038 9 7 0 3.769630 4.254544 11.989579 10 6 0 3.060419 11.797989 5.581516 11 6 0 1.478380 12.214629 4.284377 12 6 0 -0.101728 10.427986 5.116295 13 6 0 -0.055003 9.191336 4.180187 14 6 0 -1.351353 8.339591 4.374187 15 6 0 -1.369549 7.118385 3.444123 16 6 0 -1.478631 7.879731 5.803600 17 6 0 -2.193949 7.228481 8.034317 18 6 0 -0.874662 7.012509 7.765523 19 6 0 2.985505 4.722245 11.278218 20 6 0 0.120906 6.429458 8.682177 21 6 0 -0.114457 6.371098 10.060136 22 6 0 0.818287 5.809780 10.914038 23 6 0 2.013879 5.301497 10.396973 24 6 0 2.264286 5.361337 9.023442 25 6 0 1.322273 5.921834 8.177757 26 6 0 0.070377 9.649147 2.730455 27 6 0 1.179547 9.294253 1.966896 28 6 0 1.284306 9.733450 0.659019 29 6 0 0.321855 10.524084 0.058196 30 6 0 -0.789948 10.885357 0.808463 31 6 0 -0.892049 10.445690 2.114857 32 1 0 4.019537 11.849505 6.077658 33 1 0 0.822083 12.620322 3.528142 34 1 0 0.911361 7.972165 5.323315 35 1 0 -2.207655 8.975375 4.141053 36 1 0 -2.744223 7.002647 8.934919 37 1 0 -1.027484 6.781900 10.475333 38 1 0 0.628994 5.770661 11.980295 39 1 0 3.191441 4.967003 8.624151 40 1 0 1.510902 5.962813 7.112277 41 1 0 1.954270 8.676516 2.399718 42 1 0 0.442381 10.846401 -0.968793 43 1 0 -1.578162 11.502461 0.394361 44 1 0 -0.929915 11.080871 4.842122 45 1 0 -0.239441 10.104761 6.147351 46 1 0 -0.487747 6.499150 3.616997 47 1 0 -2.260821 6.514972 3.627516 48 1 0 -1.377728 7.428447 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918409 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647497 4.234263 4.799949 0.000000 5 N 5.482494 3.870516 5.596291 2.848124 0.000000 6 N 5.978571 5.174360 6.187636 3.085019 1.352516 7 N 7.666067 5.318587 5.658472 4.507764 2.188592 8 N 2.551342 5.245513 7.415060 2.763651 4.375894 9 N 9.341926 12.661178 13.161484 9.004167 10.140149 10 C 7.255814 5.836441 6.173228 4.069587 2.084640 11 C 6.630194 4.012951 5.261035 3.821459 1.343503 12 C 4.118006 2.996352 5.826103 2.421317 1.449264 13 C 4.045238 2.869613 4.882174 1.407336 2.499382 14 C 2.847169 2.994436 5.875240 2.438906 3.849366 15 C 3.697677 3.803868 5.594812 2.960657 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278413 17 C 1.718345 6.333294 9.531197 4.985961 5.954264 18 C 2.539999 6.338481 8.788807 4.082573 5.355819 19 C 8.187284 11.551222 12.265534 7.975715 9.148943 20 C 3.984752 7.620256 9.489285 4.755736 6.054839 21 C 4.699586 8.700381 10.838908 6.071729 7.039245 22 C 6.072199 9.922830 11.636523 6.956074 7.941069 23 C 6.758094 10.190831 11.222219 6.759769 7.983379 24 C 6.291534 9.291927 9.925556 5.608998 7.130551 25 C 4.977335 7.977239 8.987655 4.475274 6.117074 26 C 5.273788 2.369921 3.620821 2.360742 3.012516 27 C 6.427623 3.618378 2.346115 2.654658 3.657120 28 C 7.590384 4.070221 1.346432 4.037484 4.668439 29 C 7.836238 3.613972 2.350146 4.948672 5.138925 30 C 6.924436 2.343768 3.605938 4.797342 4.699968 31 C 5.611072 1.356890 4.059933 3.683567 3.671835 32 H 8.044493 6.910632 6.815126 4.792804 3.126712 33 H 6.809596 3.411765 5.075141 4.314658 2.133282 34 H 4.117646 4.772267 5.745054 0.977366 3.241534 35 H 2.847753 2.278196 6.220958 3.355115 4.117049 36 H 2.453566 7.246580 10.609806 6.048820 6.882571 37 H 4.423288 8.706637 11.363184 6.571843 7.290575 38 H 6.768761 10.780697 12.682198 7.975331 8.786066 39 H 7.115190 9.734074 9.767998 5.796432 7.455993 40 H 4.919350 7.364964 7.983190 3.631364 5.625890 41 H 6.569713 4.507202 2.584488 2.261353 3.778454 42 H 8.867832 4.502923 2.591051 5.991666 6.106259 43 H 7.360809 2.554630 4.506214 5.763784 5.426069 44 H 4.183462 2.295844 6.145161 3.359359 2.073676 45 H 3.538783 3.824925 6.766911 2.721648 2.044321 46 H 4.193424 4.642269 5.468444 2.623606 5.181682 47 H 3.433367 4.387889 6.569907 3.940015 5.961191 48 H 4.592870 3.471644 4.882132 3.367355 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447078 6.433792 0.000000 9 N 9.150379 11.239254 7.628150 0.000000 10 C 1.317543 1.358377 5.740603 9.923195 0.000000 11 C 2.200591 1.319582 5.666469 11.312953 2.087823 12 C 2.440103 3.603158 3.364692 10.017026 3.477429 13 C 3.301021 4.419561 2.966894 9.999317 4.297001 14 C 4.615761 5.900853 2.476366 10.045211 5.734273 15 C 5.743692 6.938876 3.180561 10.374853 6.789091 16 C 4.730735 6.443271 1.300711 8.885526 6.000420 17 C 6.070665 8.069022 2.302828 7.749366 7.382751 18 C 5.265956 7.383816 1.381671 6.857002 6.569289 19 C 8.226208 10.372660 6.488059 1.157424 9.084282 20 C 5.639501 7.873010 2.467409 5.383526 6.861191 21 C 6.543131 8.787680 3.729530 4.825835 7.719392 22 C 7.257116 9.502128 4.874447 3.505135 8.325959 23 C 7.175902 9.386610 5.086506 2.591364 8.154034 24 C 6.359872 8.533624 4.254308 3.505569 7.342423 25 C 5.539206 7.738167 2.876188 4.826946 6.655134 26 C 4.021782 4.375267 4.426477 11.336561 4.656868 27 C 4.393889 4.490333 5.187813 11.513530 4.782453 28 C 5.474271 5.062749 6.533740 12.828751 5.625645 29 C 6.164353 5.512890 7.204710 13.912304 6.295207 30 C 5.905889 5.415574 6.681764 13.775877 6.200021 31 C 4.901779 4.864565 5.356422 12.552755 5.428484 32 H 2.098323 2.151024 6.363347 9.627913 1.081073 33 H 3.229524 2.146008 6.160083 12.258475 3.146860 34 H 3.252152 5.042307 1.918616 8.150429 4.395685 35 H 5.092262 6.131156 3.316610 10.936798 6.147738 36 H 6.945706 8.963555 3.345303 7.701512 8.242238 37 H 6.913901 9.108364 4.065493 5.629633 8.113047 38 H 8.084698 10.307662 5.830562 3.487448 9.120574 39 H 6.615183 8.680871 4.894462 3.488268 7.479114 40 H 5.133585 7.230890 2.532494 5.639868 6.228444 41 H 4.189739 4.565199 4.939100 10.715167 4.592494 42 H 7.109621 6.236672 8.277317 14.914509 7.118019 43 H 6.699409 6.080220 7.437636 14.682651 6.964937 44 H 3.266327 3.954840 4.073389 10.943976 4.121131 45 H 2.528044 4.182862 2.756411 9.188542 3.751834 46 H 5.641800 6.970877 3.005474 9.657311 6.672818 47 H 6.642233 7.926496 3.474434 10.554619 7.748805 48 H 6.090217 6.952537 4.187042 11.338834 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544342 1.563211 0.000000 15 C 5.898172 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976887 2.526360 1.506947 2.481668 17 C 7.239456 4.809270 4.825165 3.916770 4.664938 18 C 6.687094 4.391049 4.274782 3.672810 4.350933 19 C 10.359588 8.947389 8.921856 8.919595 9.277987 20 C 7.392670 5.362210 5.284584 4.937097 5.489379 21 C 8.369192 6.395315 6.521585 6.142873 6.775347 22 C 9.241765 7.469141 7.585665 7.340090 7.892953 23 C 9.243483 7.657822 7.619682 7.538485 7.942972 24 C 8.369229 6.821638 6.595841 6.599880 6.886275 25 C 7.401489 5.630784 5.344820 5.240321 5.575386 26 C 3.313434 2.515640 1.525462 2.537343 2.997911 27 C 3.740135 3.584094 2.536407 3.621033 3.662580 28 C 4.397401 4.719193 3.806082 4.763614 4.651700 29 C 4.696392 5.076714 4.348454 5.118537 5.091575 30 C 4.358240 4.386372 3.844265 4.417068 4.633867 31 C 3.668092 3.103797 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221890 6.638355 7.639454 33 H 1.080373 2.860419 3.598943 4.874862 5.922975 34 H 4.404475 2.664631 1.930538 2.481072 3.076175 35 H 4.909191 2.737901 2.163812 1.091708 2.153264 36 H 8.162272 5.770409 5.884705 4.952553 5.661446 37 H 8.609404 6.547538 6.810284 6.305178 7.047563 38 H 10.073397 8.327011 8.544622 8.268860 8.869993 39 H 8.619529 7.278210 6.937809 7.076264 7.229368 40 H 6.861726 5.149979 4.633851 4.619384 4.804966 41 H 4.036911 3.830739 2.733548 3.865125 3.816586 42 H 5.526404 6.123678 5.431264 6.168389 6.054339 43 H 4.998185 5.062708 4.689753 5.088635 5.344594 44 H 2.719627 1.089644 2.184942 2.812684 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183663 46 H 6.080933 4.222872 2.784298 2.169418 1.091289 47 H 6.848298 4.710608 3.511980 2.171149 1.091836 48 H 5.884187 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761672 10.287692 6.766974 27 C 4.877200 7.243030 6.561265 10.529267 7.377178 28 C 6.126729 8.530425 7.909934 11.864807 8.754480 29 C 6.576019 8.989371 8.553695 12.909116 9.548790 30 C 5.870218 8.219303 7.962839 12.722176 9.092857 31 C 4.531561 6.861879 6.611887 11.478695 7.764398 32 H 6.787052 7.986851 7.085097 8.883293 7.166571 33 H 5.739704 7.646831 7.230623 11.274915 8.085946 34 H 2.439525 4.188741 3.174145 7.094007 3.779777 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742013 2.723896 4.581580 2.158338 38 H 6.858704 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145155 6.289963 9.773816 6.919521 42 H 7.639158 10.054630 9.629206 13.927026 10.618566 43 H 6.511063 8.775821 8.659596 13.610905 9.864587 44 H 3.387157 5.160311 5.010079 9.858294 6.122571 45 H 2.569926 3.956480 3.547394 8.105403 4.479178 46 H 2.769311 4.791217 4.198036 8.597394 5.102094 47 H 2.685093 4.464691 4.392275 9.448336 5.588339 48 H 3.436944 5.698713 5.407161 10.257742 6.537273 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031438 9.070344 9.025230 7.924661 6.718125 27 C 8.701713 9.608507 9.365063 8.151033 7.068831 28 C 10.081813 10.989894 10.723910 9.488905 8.429785 29 C 10.838656 11.845692 11.705925 10.526284 9.386629 30 C 10.316408 11.422370 11.444670 10.359972 9.132608 31 C 8.962946 10.091704 10.173524 9.140112 7.882083 32 H 7.934921 8.373581 8.096639 7.338588 6.842728 33 H 9.088281 10.046640 10.107741 9.217980 8.169385 34 H 5.104233 5.995061 5.838666 4.726286 3.538438 35 H 6.797005 8.065398 8.393764 7.543027 6.170857 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262964 9.055511 8.680461 7.413518 6.432218 42 H 11.915355 12.911644 12.743477 11.543398 10.425207 43 H 11.040856 12.198901 12.304753 11.266714 10.006856 44 H 7.076341 8.228534 8.539523 7.771707 6.543277 45 H 5.409782 6.502842 6.797653 6.086101 4.904934 46 H 6.455213 7.444982 7.325338 6.172354 4.940647 47 H 6.782785 7.941763 8.097600 7.136070 5.821947 48 H 7.837321 8.942431 8.944942 7.838045 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611882 6.428128 7.187734 7.198968 33 H 3.166899 3.691613 4.096285 4.084724 3.606300 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094396 36 H 7.308989 8.318700 9.600878 10.029834 9.215960 37 H 8.331239 9.142013 10.507904 11.150848 10.504435 38 H 10.045609 10.629533 12.012678 12.838451 12.368643 39 H 8.148568 8.190961 9.476260 10.606189 10.581273 40 H 5.904620 6.138667 7.477539 8.484049 8.322465 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988578 4.921044 4.976233 4.040820 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319630 3.649014 4.727632 5.433288 5.217087 47 H 4.007775 4.724214 5.633694 5.956782 5.404701 48 H 2.671910 3.194785 3.927237 4.236248 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026287 4.983572 0.000000 35 H 2.828093 7.126639 4.779185 3.483164 0.000000 36 H 7.861192 8.797978 8.573801 5.229431 5.211595 37 H 9.129034 8.395986 9.261293 5.631975 6.806412 38 H 11.022537 9.126295 10.880902 7.017246 8.931433 39 H 9.437256 7.385066 9.495075 5.012512 8.081797 40 H 7.130537 6.482040 7.592294 2.756326 5.633060 41 H 3.363428 5.278298 4.255443 3.182953 4.521413 42 H 3.383810 7.965848 4.849061 6.933383 6.052599 43 H 2.132515 7.984643 4.102605 6.554029 4.562907 44 H 2.800512 5.158916 2.676929 3.644982 2.560709 45 H 4.099163 4.603029 3.783535 2.559560 3.028962 46 H 4.242058 7.415980 6.260375 2.653073 3.060131 47 H 4.428568 8.596705 6.840284 3.880964 2.513987 48 H 3.069161 7.887762 5.750841 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814533 10.098902 7.350826 5.456095 42 H 11.091096 12.233099 13.909596 11.582281 9.502361 43 H 9.723639 11.145086 13.113311 11.540830 9.239070 44 H 6.055957 7.086871 9.032278 8.286657 6.107840 45 H 4.864934 5.513061 7.318595 6.655978 4.598969 46 H 5.798749 6.885349 8.468918 6.399647 4.061925 47 H 5.351638 6.963115 8.869834 7.555774 5.164720 48 H 6.691872 8.110827 9.929621 8.105685 5.719926 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975359 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490865 6.386956 6.050413 4.763256 4.411890 47 H 4.893542 6.869836 5.982839 4.908566 4.829300 48 H 3.558073 5.131264 4.544442 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448171534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000005 0.000000779 0.000000305 2 9 0.000000343 0.000001131 0.000000681 3 9 -0.000000406 0.000000391 -0.000000083 4 8 -0.000000136 -0.000000032 -0.000000099 5 7 0.000000721 -0.000000287 0.000000438 6 7 0.000000726 -0.000000585 0.000000131 7 7 0.000001188 -0.000000541 0.000000512 8 7 -0.000000235 0.000000041 -0.000000147 9 7 -0.000000577 -0.000002110 -0.000001263 10 6 0.000000945 -0.000000741 0.000000223 11 6 0.000000969 -0.000000119 0.000000556 12 6 0.000000553 0.000000205 0.000000396 13 6 0.000000035 0.000000310 0.000000159 14 6 -0.000000223 0.000000656 0.000000173 15 6 -0.000000645 0.000000871 -0.000000037 16 6 -0.000000140 0.000000459 0.000000087 17 6 -0.000000114 0.000000320 0.000000115 18 6 -0.000000152 -0.000000057 -0.000000165 19 6 -0.000000118 -0.000001963 -0.000000714 20 6 -0.000000208 -0.000000513 -0.000000283 21 6 -0.000000094 -0.000000633 -0.000000368 22 6 -0.000000281 -0.000001014 -0.000000488 23 6 -0.000000429 -0.000001329 -0.000000854 24 6 -0.000000478 -0.000001220 -0.000000945 25 6 -0.000000471 -0.000000769 -0.000000595 26 6 -0.000000007 0.000000566 0.000000225 27 6 -0.000000174 0.000000380 0.000000021 28 6 -0.000000206 0.000000571 0.000000097 29 6 -0.000000069 0.000000952 0.000000357 30 6 0.000000130 0.000001140 0.000000556 31 6 0.000000162 0.000000964 0.000000473 32 1 0.000001012 -0.000001181 0.000000132 33 1 0.000000929 0.000000217 0.000000623 34 1 -0.000000179 -0.000000153 -0.000000158 35 1 -0.000000021 0.000000967 0.000000380 36 1 -0.000000023 0.000000294 0.000000091 37 1 0.000000123 -0.000000482 -0.000000146 38 1 -0.000000006 -0.000001232 -0.000000483 39 1 -0.000000650 -0.000001428 -0.000000958 40 1 -0.000000557 -0.000000655 -0.000000583 41 1 -0.000000311 0.000000073 -0.000000163 42 1 -0.000000087 0.000001103 0.000000397 43 1 0.000000266 0.000001443 0.000000754 44 1 0.000000653 0.000000478 0.000000591 45 1 0.000000532 0.000000047 0.000000362 46 1 -0.000000805 0.000000559 -0.000000260 47 1 -0.000000797 0.000001085 -0.000000048 48 1 -0.000000683 0.000001040 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 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 0.000000283 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= -5.00D-11 DEPred=-4.39D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.39070713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 0.00000 0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 0.00000 0.00000 2.88270 R23 2.90102 -0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09070 0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 -0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27261 -0.00000 0.00000 0.00001 0.00001 1.27262 D6 -0.83468 0.00000 0.00000 0.00001 0.00001 -0.83466 D7 -2.93359 -0.00000 0.00000 0.00001 0.00001 -2.93357 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D12 -3.11633 -0.00000 0.00000 -0.00000 -0.00000 -3.11633 D13 0.03444 -0.00000 0.00000 -0.00000 -0.00000 0.03443 D14 -1.55817 -0.00000 0.00000 0.00000 0.00000 -1.55817 D15 2.58269 -0.00000 0.00000 0.00000 0.00000 2.58270 D16 0.54315 0.00000 0.00000 0.00000 0.00000 0.54316 D17 1.55404 0.00000 0.00000 0.00001 0.00001 1.55405 D18 -0.58828 0.00000 0.00000 0.00001 0.00001 -0.58827 D19 -2.62782 0.00000 0.00000 0.00001 0.00001 -2.62781 D20 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 -0.00000 3.13325 D26 -0.00748 -0.00000 0.00000 0.00000 0.00000 -0.00747 D27 -3.12024 -0.00000 0.00000 -0.00001 -0.00001 -3.12024 D28 0.01306 -0.00000 0.00000 -0.00000 -0.00000 0.01306 D29 -3.14050 -0.00000 0.00000 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0.00021 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.030951D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978172 7.926525 6.674012 2 9 0 -1.988330 10.819584 2.821611 3 9 0 2.368728 9.374741 -0.053903 4 8 0 1.084373 8.418134 4.471011 5 7 0 1.125665 11.198120 5.088909 6 7 0 2.144331 10.918996 5.933721 7 7 0 2.700429 12.625196 4.565930 8 7 0 -0.492532 7.381462 6.490037 9 7 0 3.769614 4.254481 11.989561 10 6 0 3.060392 11.798032 5.581516 11 6 0 1.478349 12.214654 4.284375 12 6 0 -0.101738 10.427992 5.116292 13 6 0 -0.055000 9.191339 4.180188 14 6 0 -1.351345 8.339585 4.374187 15 6 0 -1.369526 7.118372 3.444131 16 6 0 -1.478625 7.879735 5.803602 17 6 0 -2.193935 7.228522 8.034333 18 6 0 -0.874655 7.012521 7.765528 19 6 0 2.985493 4.722196 11.278205 20 6 0 0.120909 6.429457 8.682178 21 6 0 -0.114433 6.371131 10.060142 22 6 0 0.818306 5.809798 10.914040 23 6 0 2.013872 5.301464 10.396965 24 6 0 2.264259 5.361270 9.023428 25 6 0 1.322251 5.921783 8.177748 26 6 0 0.070382 9.649146 2.730455 27 6 0 1.179559 9.294260 1.966903 28 6 0 1.284320 9.733453 0.659024 29 6 0 0.321864 10.524075 0.058194 30 6 0 -0.789946 10.885339 0.808454 31 6 0 -0.892048 10.445677 2.114850 32 1 0 4.019509 11.849559 6.077658 33 1 0 0.822048 12.620341 3.528140 34 1 0 0.911365 7.972171 5.323320 35 1 0 -2.207650 8.975361 4.141043 36 1 0 -2.744205 7.002707 8.934942 37 1 0 -1.027439 6.781972 10.475346 38 1 0 0.629029 5.770707 11.980301 39 1 0 3.191393 4.966896 8.624129 40 1 0 1.510862 5.962735 7.112264 41 1 0 1.954286 8.676533 2.399731 42 1 0 0.442392 10.846389 -0.968796 43 1 0 -1.578164 11.502434 0.394347 44 1 0 -0.929931 11.080868 4.842114 45 1 0 -0.239451 10.104770 6.147349 46 1 0 -0.487720 6.499146 3.617015 47 1 0 -2.260795 6.514954 3.627523 48 1 0 -1.377700 7.428428 2.397912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918391 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647490 4.234263 4.799949 0.000000 5 N 5.482459 3.870516 5.596287 2.848126 0.000000 6 N 5.978541 5.174360 6.187627 3.085019 1.352516 7 N 7.666031 5.318585 5.658476 4.507774 2.188592 8 N 2.551342 5.245516 7.415060 2.763654 4.375911 9 N 9.341926 12.661193 13.161481 9.004173 10.140197 10 C 7.255781 5.836439 6.173223 4.069592 2.084640 11 C 6.630158 4.012950 5.261040 3.821468 1.343504 12 C 4.117972 2.996353 5.826101 2.421317 1.449264 13 C 4.045225 2.869613 4.882174 1.407336 2.499382 14 C 2.847170 2.994434 5.875242 2.438907 3.849367 15 C 3.697700 3.803868 5.594817 2.960656 5.057233 16 C 1.734486 4.218386 7.165720 2.938474 4.278410 17 C 1.718345 6.333283 9.531197 4.985955 5.954240 18 C 2.539999 6.338479 8.788807 4.082570 5.355820 19 C 8.187284 11.551235 12.265531 7.975720 9.148986 20 C 3.984752 7.620259 9.489284 4.755736 6.054855 21 C 4.699588 8.700376 10.838896 6.071716 7.039234 22 C 6.072200 9.922830 11.636511 6.956064 7.941072 23 C 6.758093 10.190841 11.222217 6.759773 7.983415 24 C 6.291532 9.291945 9.925564 5.609016 7.130614 25 C 4.977333 7.977255 8.987664 4.475293 6.117132 26 C 5.273779 2.369921 3.620821 2.360742 3.012515 27 C 6.427620 3.618378 2.346115 2.654659 3.657117 28 C 7.590382 4.070221 1.346432 4.037485 4.668436 29 C 7.836233 3.613972 2.350146 4.948673 5.138923 30 C 6.924426 2.343768 3.605938 4.797342 4.699967 31 C 5.611060 1.356890 4.059933 3.683567 3.671834 32 H 8.044462 6.910631 6.815119 4.792809 3.126712 33 H 6.809558 3.411764 5.075153 4.314668 2.133282 34 H 4.117639 4.772267 5.745053 0.977366 3.241545 35 H 2.847751 2.278193 6.220958 3.355115 4.117050 36 H 2.453566 7.246566 10.609806 6.048812 6.882540 37 H 4.423291 8.706623 11.363164 6.571820 7.290537 38 H 6.768764 10.780692 12.682180 7.975315 8.786054 39 H 7.115188 9.734100 9.768015 5.796461 7.456082 40 H 4.919346 7.364987 7.983212 3.631404 5.625975 41 H 6.569713 4.507202 2.584488 2.261354 3.778451 42 H 8.867828 4.502923 2.591051 5.991666 6.106256 43 H 7.360798 2.554630 4.506213 5.763784 5.426068 44 H 4.183422 2.295846 6.145162 3.359359 2.073676 45 H 3.538745 3.824927 6.766909 2.721646 2.044321 46 H 4.193446 4.642271 5.468453 2.623605 5.181683 47 H 3.433403 4.387889 6.569913 3.940014 5.961191 48 H 4.592890 3.471646 4.882136 3.367352 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447097 6.433812 0.000000 9 N 9.150437 11.239321 7.628149 0.000000 10 C 1.317543 1.358377 5.740624 9.923266 0.000000 11 C 2.200591 1.319582 5.666485 11.313007 2.087823 12 C 2.440103 3.603158 3.364705 10.017057 3.477429 13 C 3.301020 4.419566 2.966899 9.999327 4.297003 14 C 4.615762 5.900856 2.476364 10.045209 5.734276 15 C 5.743691 6.938882 3.180547 10.374826 6.789094 16 C 4.730734 6.443270 1.300711 8.885526 6.000420 17 C 6.070644 8.068997 2.302828 7.749366 7.382729 18 C 5.265960 7.383818 1.381671 6.857002 6.569293 19 C 8.226262 10.372720 6.488059 1.157424 9.084346 20 C 5.639522 7.873030 2.467409 5.383526 6.861214 21 C 6.543121 8.787670 3.729528 4.825835 7.719382 22 C 7.257122 9.502133 4.874446 3.505136 8.325966 23 C 7.175948 9.386659 5.086505 2.591364 8.154088 24 C 6.359953 8.533708 4.254309 3.505570 7.342513 25 C 5.539279 7.738240 2.876189 4.826946 6.655213 26 C 4.021778 4.375271 4.426479 11.336568 4.656868 27 C 4.393882 4.490337 5.187815 11.513533 4.782450 28 C 5.474264 5.062752 6.533741 12.828752 5.625641 29 C 6.164347 5.512892 7.204711 13.912308 6.295204 30 C 5.905885 5.415574 6.681766 13.775885 6.200018 31 C 4.901776 4.864566 5.356425 12.552766 5.428482 32 H 2.098323 2.151024 6.363368 9.627994 1.081073 33 H 3.229524 2.146008 6.160097 12.258523 3.146860 34 H 3.252164 5.042324 1.918617 8.150434 4.395701 35 H 5.092264 6.131156 3.316612 10.936801 6.147739 36 H 6.945677 8.963520 3.345303 7.701512 8.242206 37 H 6.913859 9.108319 4.065489 5.629634 8.113002 38 H 8.084686 10.307648 5.830560 3.487449 9.120561 39 H 6.615295 8.680990 4.894464 3.488267 7.479243 40 H 5.133690 7.230994 2.532497 5.639869 6.228557 41 H 4.189731 4.565205 4.939102 10.715167 4.592492 42 H 7.109614 6.236673 8.277318 14.914513 7.118015 43 H 6.699406 6.080219 7.437637 14.682662 6.964933 44 H 3.266328 3.954838 4.073398 10.944007 4.121130 45 H 2.528046 4.182861 2.756427 9.188576 3.751834 46 H 5.641799 6.970885 3.005455 9.657275 6.672822 47 H 6.642234 7.926501 3.474418 10.554585 7.748808 48 H 6.090215 6.952542 4.187029 11.338806 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391526 1.551704 0.000000 14 C 4.799103 2.544342 1.563212 0.000000 15 C 5.898177 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976882 2.526359 1.506947 2.481669 17 C 7.239431 4.809247 4.825156 3.916770 4.664948 18 C 6.687095 4.391047 4.274780 3.672809 4.350928 19 C 10.359636 8.947417 8.921865 8.919592 9.277961 20 C 7.392687 5.362219 5.284586 4.937095 5.489366 21 C 8.369181 6.395305 6.521577 6.142869 6.775340 22 C 9.241768 7.469141 7.585660 7.340087 7.892941 23 C 9.243523 7.657845 7.619690 7.538482 7.942949 24 C 8.369298 6.821681 6.595860 6.599879 6.886245 25 C 7.401550 5.630824 5.344839 5.240320 5.575358 26 C 3.313438 2.515640 1.525462 2.537344 2.997913 27 C 3.740141 3.584093 2.536407 3.621035 3.662584 28 C 4.397406 4.719192 3.806082 4.763615 4.651705 29 C 4.696395 5.076714 4.348454 5.118537 5.091579 30 C 4.358241 4.386372 3.844265 4.417068 4.633869 31 C 3.668093 3.103797 2.557271 3.122688 3.614682 32 H 3.131557 4.464276 5.221891 6.638358 7.639456 33 H 1.080373 2.860419 3.598948 4.874864 5.922981 34 H 4.404490 2.664638 1.930539 2.481069 3.076164 35 H 4.909191 2.737903 2.163812 1.091708 2.153264 36 H 8.162238 5.770381 5.884694 4.952554 5.661460 37 H 8.609363 6.547507 6.810265 6.305173 7.047565 38 H 10.073384 8.327001 8.544611 8.268856 8.869985 39 H 8.619627 7.278269 6.937838 7.076263 7.229330 40 H 6.861815 5.150039 4.633884 4.619384 4.804928 41 H 4.036918 3.830738 2.733548 3.865127 3.816590 42 H 5.526407 6.123678 5.431264 6.168389 6.054343 43 H 4.998185 5.062709 4.689753 5.088634 5.344596 44 H 2.719625 1.089644 2.184942 2.812682 4.224804 45 H 3.297441 1.089273 2.176717 2.737935 4.183662 46 H 6.080940 4.222871 2.784298 2.169418 1.091289 47 H 6.848301 4.710607 3.511980 2.171148 1.091836 48 H 5.884192 4.244414 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027102 2.500914 3.716478 1.399133 22 C 5.973031 4.402168 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933603 3.763207 2.452063 2.418972 25 C 4.161135 3.753891 2.487173 3.717287 1.398358 26 C 3.869686 6.254413 5.761670 10.287699 6.766976 27 C 4.877201 7.243028 6.561264 10.529269 7.377178 28 C 6.126730 8.530423 7.909933 11.864809 8.754479 29 C 6.576018 8.989367 8.553694 12.909120 9.548790 30 C 5.870216 8.219296 7.962837 12.722184 9.092858 31 C 4.531559 6.861871 6.611885 11.478704 7.764400 32 H 6.787053 7.986830 7.085103 8.883366 7.166597 33 H 5.739700 7.646805 7.230622 11.274958 8.085959 34 H 2.439522 4.188735 3.174142 7.094012 3.779777 35 H 2.120371 4.267240 4.332032 9.797817 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742018 2.723896 4.581581 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870654 4.631903 2.673274 3.401518 40 H 3.784775 4.022183 2.686912 4.590048 2.148122 41 H 4.899603 7.145154 6.289962 9.773816 6.919520 42 H 7.639157 10.054627 9.629204 13.927029 10.618566 43 H 6.511060 8.775813 8.659594 13.610914 9.864588 44 H 3.387149 5.160284 5.010075 9.858322 6.122579 45 H 2.569921 3.956453 3.547392 8.105433 4.479190 46 H 2.769311 4.791228 4.198028 8.597360 5.102075 47 H 2.685096 4.464710 4.392271 9.448304 5.588324 48 H 3.436945 5.698723 5.407156 10.257716 6.537260 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031429 9.070339 9.025235 7.924676 6.718140 27 C 8.701702 9.608498 9.365065 8.151045 7.068844 28 C 10.081802 10.989885 10.723910 9.488916 8.429796 29 C 10.838647 11.845685 11.705928 10.526295 9.386641 30 C 10.316400 11.422366 11.444675 10.359986 9.132620 31 C 8.962939 10.091701 10.173530 9.140128 7.882098 32 H 7.934912 8.373590 8.096699 7.338690 6.842815 33 H 9.088270 10.046642 10.107776 9.218041 8.169439 34 H 5.104221 5.995053 5.838670 4.726302 3.538457 35 H 6.797006 8.065400 8.393767 7.543031 6.170860 36 H 2.929277 4.246333 5.260327 5.271324 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262952 9.055500 8.680460 7.413530 6.432231 42 H 11.915346 12.911636 12.743479 11.543409 10.425218 43 H 11.040850 12.198898 12.304760 11.266728 10.006868 44 H 7.076332 8.228535 8.539546 7.771747 6.543312 45 H 5.409772 6.502844 6.797679 6.086147 4.904978 46 H 6.455201 7.444963 7.325307 6.172314 4.940610 47 H 6.782783 7.941753 8.097572 7.136028 5.821908 48 H 7.837314 8.942418 8.944919 7.838015 6.554862 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625050 5.611878 6.428122 7.187728 7.198964 33 H 3.166907 3.691624 4.096296 4.084733 3.606306 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762821 4.037545 4.989290 5.046446 4.094393 36 H 7.308981 8.318697 9.600875 10.029830 9.215952 37 H 8.331221 9.141993 10.507885 11.150830 10.504419 38 H 10.045598 10.629518 12.012663 12.838439 12.368634 39 H 8.148593 8.190984 9.476280 10.606209 10.581295 40 H 5.904647 6.138694 7.477562 8.484070 8.322486 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988579 4.921045 4.976234 4.040822 45 H 3.461033 4.488501 5.708017 6.129331 5.423664 46 H 3.319634 3.649021 4.727639 5.433294 5.217092 47 H 4.007777 4.724218 5.633698 5.956785 5.404703 48 H 2.671912 3.194788 3.927241 4.236252 3.849944 31 32 33 34 35 31 C 0.000000 32 H 6.465147 0.000000 33 H 3.108807 4.161478 0.000000 34 H 4.434502 5.026303 4.983586 0.000000 35 H 2.828091 7.126641 4.779184 3.483163 0.000000 36 H 7.861182 8.797948 8.573767 5.229424 5.211595 37 H 9.129018 8.395939 9.261253 5.631955 6.806412 38 H 11.022529 9.126280 10.880890 7.017233 8.931434 39 H 9.437280 7.385211 9.495162 5.012539 8.081801 40 H 7.130561 6.482162 7.592373 2.756366 5.633063 41 H 3.363428 5.278295 4.255455 3.182952 4.521414 42 H 3.383810 7.965842 4.849070 6.933382 6.052597 43 H 2.132515 7.984639 4.102608 6.554029 4.562904 44 H 2.800514 5.158916 2.676926 3.644987 2.560708 45 H 4.099165 4.603030 3.783534 2.559566 3.028966 46 H 4.242061 7.415983 6.260385 2.653059 3.060131 47 H 4.428569 8.596708 6.840288 3.880954 2.513987 48 H 3.069164 7.887762 5.750849 3.754129 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317079 0.000000 38 H 4.708582 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744397 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814511 10.098884 7.350848 5.456124 42 H 11.091092 12.233081 13.909583 11.582299 9.502381 43 H 9.723630 11.145071 13.113304 11.540851 9.239089 44 H 6.055925 7.086841 9.032269 8.286712 6.107892 45 H 4.864902 5.513027 7.318585 6.656040 4.599034 46 H 5.798763 6.885347 8.468903 6.399598 4.061876 47 H 5.351663 6.963128 8.869831 7.555720 5.164665 48 H 6.691886 8.110828 9.929611 8.105648 5.719892 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975361 4.514484 0.000000 45 H 4.571322 7.187101 6.069815 1.770076 0.000000 46 H 3.490872 6.386963 6.050417 4.763255 4.411888 47 H 4.893547 6.869839 5.982840 4.908564 4.829299 48 H 3.558075 5.131268 4.544446 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724515 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4443708052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000011 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3431 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000714 0.000000286 2 9 0.000000369 0.000001168 0.000000666 3 9 -0.000000381 0.000000362 -0.000000118 4 8 -0.000000128 -0.000000050 -0.000000141 5 7 0.000000797 -0.000000163 0.000000489 6 7 0.000000623 -0.000000520 0.000000166 7 7 0.000001239 -0.000000480 0.000000449 8 7 -0.000000248 0.000000156 -0.000000086 9 7 -0.000000410 -0.000002156 -0.000001106 10 6 0.000001000 -0.000000897 0.000000226 11 6 0.000000727 -0.000000298 0.000000506 12 6 0.000000628 0.000000281 0.000000380 13 6 -0.000000037 0.000000342 0.000000119 14 6 -0.000000155 0.000000747 0.000000134 15 6 -0.000000673 0.000000840 -0.000000035 16 6 0.000000046 0.000000399 0.000000178 17 6 -0.000000045 0.000000207 0.000000044 18 6 -0.000000142 -0.000000024 -0.000000136 19 6 -0.000000588 -0.000001725 -0.000001150 20 6 -0.000000253 -0.000000518 -0.000000376 21 6 -0.000000068 -0.000000716 -0.000000319 22 6 -0.000000067 -0.000001176 -0.000000569 23 6 -0.000000317 -0.000001361 -0.000000757 24 6 -0.000000491 -0.000001161 -0.000000667 25 6 -0.000000453 -0.000000750 -0.000000550 26 6 0.000000067 0.000000557 0.000000222 27 6 -0.000000231 0.000000361 0.000000074 28 6 -0.000000275 0.000000573 0.000000135 29 6 -0.000000026 0.000000965 0.000000343 30 6 0.000000121 0.000001160 0.000000558 31 6 0.000000162 0.000000924 0.000000502 32 1 0.000001058 -0.000001184 0.000000150 33 1 0.000000967 0.000000232 0.000000649 34 1 -0.000000183 -0.000000162 -0.000000137 35 1 -0.000000025 0.000000973 0.000000391 36 1 -0.000000046 0.000000264 0.000000104 37 1 0.000000053 -0.000000514 -0.000000140 38 1 -0.000000048 -0.000001263 -0.000000540 39 1 -0.000000655 -0.000001339 -0.000000965 40 1 -0.000000527 -0.000000600 -0.000000605 41 1 -0.000000330 0.000000055 -0.000000177 42 1 -0.000000089 0.000001106 0.000000393 43 1 0.000000269 0.000001468 0.000000751 44 1 0.000000671 0.000000474 0.000000608 45 1 0.000000538 0.000000040 0.000000333 46 1 -0.000000805 0.000000568 -0.000000254 47 1 -0.000000809 0.000001078 -0.000000042 48 1 -0.000000685 0.000001042 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 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 0.000000427 RMS 0.000000081 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= 5.82D-11 DEPred=-2.03D-11 R=-2.87D+00 Trust test=-2.87D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.61841271D-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= 2.88362070D-03 Quartic linear search produced a step of -0.88280. Iteration 1 RMS(Cart)= 0.00003310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 R17 2.04161 0.00000 -0.00000 0.00000 0.00000 2.04161 R18 2.93229 -0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 R22 2.88270 -0.00000 -0.00000 0.00000 -0.00000 2.88270 R23 2.90102 -0.00000 0.00000 -0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 -0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -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 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.061893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978188 7.926476 6.673994 2 9 0 -1.988326 10.819600 2.821622 3 9 0 2.368711 9.374735 -0.053913 4 8 0 1.084364 8.418119 4.471001 5 7 0 1.125682 11.198098 5.088915 6 7 0 2.144342 10.918963 5.933732 7 7 0 2.700467 12.625152 4.565938 8 7 0 -0.492534 7.381470 6.490037 9 7 0 3.769633 4.254547 11.989578 10 6 0 3.060416 11.797986 5.581526 11 6 0 1.478383 12.214625 4.284380 12 6 0 -0.101730 10.427984 5.116295 13 6 0 -0.055004 9.191334 4.180186 14 6 0 -1.351355 8.339590 4.374186 15 6 0 -1.369555 7.118386 3.444119 16 6 0 -1.478632 7.879728 5.803598 17 6 0 -2.193948 7.228479 8.034316 18 6 0 -0.874661 7.012509 7.765521 19 6 0 2.985507 4.722248 11.278218 20 6 0 0.120908 6.429460 8.682176 21 6 0 -0.114451 6.371108 10.060136 22 6 0 0.818293 5.809790 10.914038 23 6 0 2.013882 5.301500 10.396972 24 6 0 2.264285 5.361332 9.023440 25 6 0 1.322272 5.921829 8.177755 26 6 0 0.070376 9.649146 2.730454 27 6 0 1.179548 9.294255 1.966897 28 6 0 1.284309 9.733452 0.659020 29 6 0 0.321857 10.524086 0.058196 30 6 0 -0.789947 10.885356 0.808462 31 6 0 -0.892049 10.445688 2.114855 32 1 0 4.019532 11.849502 6.077672 33 1 0 0.822089 12.620318 3.528142 34 1 0 0.911360 7.972165 5.323315 35 1 0 -2.207656 8.975377 4.141054 36 1 0 -2.744221 7.002644 8.934919 37 1 0 -1.027475 6.781915 10.475334 38 1 0 0.629003 5.770678 11.980296 39 1 0 3.191437 4.966993 8.624148 40 1 0 1.510897 5.962802 7.112274 41 1 0 1.954272 8.676519 2.399719 42 1 0 0.442384 10.846403 -0.968793 43 1 0 -1.578161 11.502459 0.394359 44 1 0 -0.929915 11.080870 4.842120 45 1 0 -0.239445 10.104759 6.147350 46 1 0 -0.487753 6.499151 3.616990 47 1 0 -2.260827 6.514973 3.627514 48 1 0 -1.377736 7.428450 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918411 0.000000 3 F 8.715017 5.416651 0.000000 4 O 4.647497 4.234263 4.799948 0.000000 5 N 5.482494 3.870520 5.596289 2.848124 0.000000 6 N 5.978569 5.174364 6.187639 3.085021 1.352516 7 N 7.666067 5.318594 5.658472 4.507764 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375890 9 N 9.341926 12.661178 13.161481 9.004166 10.140144 10 C 7.255812 5.836446 6.173231 4.069588 2.084640 11 C 6.630196 4.012957 5.261031 3.821457 1.343503 12 C 4.118007 2.996353 5.826101 2.421318 1.449264 13 C 4.045239 2.869613 4.882174 1.407336 2.499382 14 C 2.847168 2.994434 5.875242 2.438907 3.849366 15 C 3.697676 3.803862 5.594816 2.960660 5.057234 16 C 1.734486 4.218390 7.165719 2.938474 4.278411 17 C 1.718345 6.333294 9.531198 4.985960 5.954260 18 C 2.539999 6.338480 8.788807 4.082571 5.355814 19 C 8.187284 11.551222 12.265531 7.975714 9.148937 20 C 3.984752 7.620255 9.489284 4.755734 6.054832 21 C 4.699587 8.700378 10.838904 6.071725 7.039233 22 C 6.072199 9.922827 11.636519 6.956070 7.941058 23 C 6.758094 10.190831 11.222217 6.759768 7.983373 24 C 6.291533 9.291929 9.925555 5.608999 7.130550 25 C 4.977335 7.977241 8.987655 4.475275 6.117073 26 C 5.273789 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654658 3.657119 28 C 7.590386 4.070221 1.346432 4.037484 4.668439 29 C 7.836240 3.613973 2.350146 4.948672 5.138926 30 C 6.924438 2.343768 3.605938 4.797342 4.699971 31 C 5.611074 1.356890 4.059933 3.683567 3.671838 32 H 8.044490 6.910638 6.815131 4.792806 3.126712 33 H 6.809600 3.411772 5.075133 4.314655 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241531 35 H 2.847754 2.278193 6.220962 3.355115 4.117047 36 H 2.453566 7.246581 10.609806 6.048818 6.882567 37 H 4.423289 8.706632 11.363179 6.571837 7.290560 38 H 6.768762 10.780693 12.682192 7.975326 8.786052 39 H 7.115189 9.734077 9.767999 5.796435 7.455997 40 H 4.919349 7.364967 7.983193 3.631369 5.625895 41 H 6.569715 4.507202 2.584488 2.261353 3.778452 42 H 8.867834 4.502923 2.591051 5.991665 6.106260 43 H 7.360811 2.554630 4.506213 5.763783 5.426072 44 H 4.183466 2.295846 6.145158 3.359359 2.073676 45 H 3.538783 3.824925 6.766911 2.721649 2.044321 46 H 4.193424 4.642264 5.468446 2.623609 5.181684 47 H 3.433364 4.387884 6.569913 3.940017 5.961191 48 H 4.592867 3.471635 4.882140 3.367360 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447072 6.433787 0.000000 9 N 9.150371 11.239243 7.628150 0.000000 10 C 1.317543 1.358377 5.740597 9.923185 0.000000 11 C 2.200591 1.319582 5.666464 11.312946 2.087823 12 C 2.440103 3.603158 3.364690 10.017025 3.477428 13 C 3.301022 4.419562 2.966893 9.999316 4.297002 14 C 4.615760 5.900853 2.476366 10.045212 5.734273 15 C 5.743695 6.938878 3.180565 10.374859 6.789095 16 C 4.730732 6.443270 1.300711 8.885526 6.000418 17 C 6.070659 8.069017 2.302828 7.749366 7.382744 18 C 5.265948 7.383809 1.381671 6.857002 6.569280 19 C 8.226200 10.372649 6.488060 1.157424 9.084271 20 C 5.639491 7.873000 2.467409 5.383526 6.861180 21 C 6.543114 8.787665 3.729529 4.825835 7.719373 22 C 7.257100 9.502111 4.874447 3.505136 8.325940 23 C 7.175892 9.386600 5.086506 2.591364 8.154023 24 C 6.359870 8.533620 4.254309 3.505570 7.342418 25 C 5.539204 7.738164 2.876189 4.826946 6.655130 26 C 4.021785 4.375270 4.426475 11.336560 4.656872 27 C 4.393892 4.490333 5.187812 11.513529 4.782456 28 C 5.474274 5.062751 6.533739 12.828749 5.625649 29 C 6.164357 5.512894 7.204709 13.912302 6.295213 30 C 5.905893 5.415580 6.681763 13.775876 6.200027 31 C 4.901783 4.864571 5.356421 12.552755 5.428489 32 H 2.098323 2.151024 6.363340 9.627899 1.081073 33 H 3.229524 2.146008 6.160080 12.258469 3.146860 34 H 3.252149 5.042302 1.918614 8.150428 4.395682 35 H 5.092259 6.131155 3.316609 10.936798 6.147736 36 H 6.945699 8.963550 3.345303 7.701511 8.242230 37 H 6.913880 9.108344 4.065491 5.629634 8.113024 38 H 8.084679 10.307643 5.830562 3.487448 9.120552 39 H 6.615187 8.680872 4.894464 3.488268 7.479116 40 H 5.133590 7.230894 2.532496 5.639869 6.228449 41 H 4.189741 4.565196 4.939100 10.715165 4.592495 42 H 7.109625 6.236676 8.277317 14.914507 7.118025 43 H 6.699414 6.080228 7.437635 14.682651 6.964943 44 H 3.266327 3.954840 4.073388 10.943976 4.121131 45 H 2.528044 4.182862 2.756409 9.188543 3.751834 46 H 5.641805 6.970879 3.005480 9.657319 6.672823 47 H 6.642235 7.926498 3.474437 10.554624 7.748807 48 H 6.090221 6.952541 4.187045 11.338840 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799101 2.544342 1.563211 0.000000 15 C 5.898173 3.918799 2.562607 1.535154 0.000000 16 C 5.462901 2.976886 2.526360 1.506948 2.481669 17 C 7.239454 4.809269 4.825164 3.916770 4.664939 18 C 6.687089 4.391047 4.274780 3.672810 4.350936 19 C 10.359580 8.947388 8.921855 8.919596 9.277992 20 C 7.392663 5.362207 5.284582 4.937097 5.489384 21 C 8.369180 6.395308 6.521581 6.142872 6.775351 22 C 9.241753 7.469135 7.585661 7.340090 7.892958 23 C 9.243476 7.657820 7.619681 7.538485 7.942977 24 C 8.369227 6.821640 6.595842 6.599882 6.886280 25 C 7.401487 5.630785 5.344821 5.240322 5.575391 26 C 3.313435 2.515640 1.525462 2.537344 2.997911 27 C 3.740133 3.584093 2.536407 3.621035 3.662583 28 C 4.397399 4.719192 3.806082 4.763616 4.651703 29 C 4.696393 5.076714 4.348454 5.118538 5.091575 30 C 4.358243 4.386372 3.844265 4.417068 4.633864 31 C 3.668096 3.103797 2.557271 3.122688 3.614677 32 H 3.131557 4.464276 5.221891 6.638356 7.639458 33 H 1.080373 2.860420 3.598942 4.874862 5.922974 34 H 4.404471 2.664630 1.930538 2.481074 3.076181 35 H 4.909191 2.737898 2.163811 1.091708 2.153264 36 H 8.162269 5.770408 5.884704 4.952553 5.661447 37 H 8.609388 6.547528 6.810278 6.305176 7.047568 38 H 10.073382 8.327004 8.544617 8.268860 8.869998 39 H 8.619531 7.278214 6.937812 7.076266 7.229373 40 H 6.861730 5.149985 4.633855 4.619387 4.804970 41 H 4.036906 3.830738 2.733548 3.865127 3.816592 42 H 5.526405 6.123677 5.431264 6.168390 6.054340 43 H 4.998190 5.062709 4.689753 5.088634 5.344591 44 H 2.719628 1.089644 2.184942 2.812683 4.224804 45 H 3.297442 1.089273 2.176718 2.737932 4.183662 46 H 6.080933 4.222873 2.784298 2.169418 1.091289 47 H 6.848298 4.710607 3.511981 2.171149 1.091836 48 H 5.884189 4.244413 2.834415 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451978 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792162 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753893 2.487173 3.717287 1.398358 26 C 3.869688 6.254419 5.761671 10.287691 6.766973 27 C 4.877200 7.243031 6.561264 10.529266 7.377177 28 C 6.126730 8.530426 7.909933 11.864806 8.754478 29 C 6.576020 8.989372 8.553694 12.909115 9.548788 30 C 5.870219 8.219303 7.962838 12.722175 9.092856 31 C 4.531561 6.861880 6.611886 11.478694 7.764397 32 H 6.787049 7.986842 7.085087 8.883279 7.166558 33 H 5.739705 7.646831 7.230620 11.274909 8.085941 34 H 2.439525 4.188740 3.174143 7.094006 3.779775 35 H 2.120371 4.267240 4.332030 9.797814 5.703129 36 H 3.489436 1.079299 2.205186 6.597048 2.932812 37 H 4.820150 2.742014 2.723896 4.581581 2.158338 38 H 6.858704 5.066063 4.644080 2.673057 3.401434 39 H 6.184584 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022186 2.686913 4.590047 2.148122 41 H 4.899602 7.145155 6.289962 9.773814 6.919520 42 H 7.639158 10.054631 9.629205 13.927025 10.618565 43 H 6.511063 8.775822 8.659595 13.610904 9.864586 44 H 3.387158 5.160312 5.010079 9.858295 6.122571 45 H 2.569924 3.956477 3.547391 8.105403 4.479176 46 H 2.769313 4.791221 4.198041 8.597403 5.102101 47 H 2.685093 4.464692 4.392278 9.448342 5.588343 48 H 3.436945 5.698714 5.407164 10.257749 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031434 9.070341 9.025228 7.924662 6.718126 27 C 8.701709 9.608503 9.365061 8.151033 7.068831 28 C 10.081809 10.989891 10.723908 9.488905 8.429786 29 C 10.838652 11.845689 11.705923 10.526284 9.386630 30 C 10.316404 11.422367 11.444668 10.359973 9.132609 31 C 8.962942 10.091701 10.173523 9.140113 7.882085 32 H 7.934900 8.373559 8.096624 7.338583 6.842724 33 H 9.088272 10.046630 10.107735 9.217978 8.169384 34 H 5.104228 5.995057 5.838665 4.726286 3.538439 35 H 6.797003 8.065396 8.393763 7.543028 6.170858 36 H 2.929273 4.246330 5.260327 5.271326 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262960 9.055507 8.680459 7.413518 6.432218 42 H 11.915351 12.911640 12.743476 11.543398 10.425208 43 H 11.040853 12.198898 12.304752 11.266715 10.006857 44 H 7.076336 8.228530 8.539523 7.771710 6.543280 45 H 5.409775 6.502837 6.797652 6.086104 4.904937 46 H 6.455221 7.444991 7.325347 6.172362 4.940654 47 H 6.782791 7.941769 8.097606 7.136074 5.821950 48 H 7.837325 8.942436 8.944948 7.838051 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625056 5.611886 6.428134 7.187740 7.198975 33 H 3.166898 3.691608 4.096280 4.084722 3.606302 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037548 4.989294 5.046451 4.094397 36 H 7.308989 8.318700 9.600879 10.029835 9.215961 37 H 8.331233 9.142007 10.507899 11.150843 10.504430 38 H 10.045604 10.629528 12.012673 12.838446 12.368639 39 H 8.148571 8.190964 9.476262 10.606192 10.581275 40 H 5.904624 6.138671 7.477542 8.484052 8.322468 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976230 4.040818 45 H 3.461033 4.488502 5.708017 6.129331 5.423662 46 H 3.319628 3.649014 4.727631 5.433285 5.217082 47 H 4.007776 4.724218 5.633698 5.956783 5.404700 48 H 2.671911 3.194792 3.927242 4.236249 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108805 4.161478 0.000000 34 H 4.434502 5.026284 4.983568 0.000000 35 H 2.828094 7.126637 4.779185 3.483165 0.000000 36 H 7.861193 8.797969 8.573801 5.229429 5.211594 37 H 9.129029 8.395960 9.261280 5.631969 6.806409 38 H 11.022533 9.126268 10.880890 7.017241 8.931430 39 H 9.437258 7.385067 9.495077 5.012515 8.081799 40 H 7.130541 6.482044 7.592298 2.756331 5.633062 41 H 3.363428 5.278300 4.255436 3.182953 4.521416 42 H 3.383810 7.965855 4.849059 6.933383 6.052601 43 H 2.132515 7.984651 4.102609 6.554029 4.562908 44 H 2.800511 5.158916 2.676930 3.644982 2.560706 45 H 4.099163 4.603029 3.783536 2.559560 3.028957 46 H 4.242053 7.415985 6.260373 2.653080 3.060131 47 H 4.428567 8.596707 6.840284 3.880969 2.513988 48 H 3.069157 7.887769 5.750840 3.754147 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317071 0.000000 38 H 4.708578 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814527 10.098896 7.350828 5.456099 42 H 11.091097 12.233094 13.909591 11.582282 9.502364 43 H 9.723640 11.145081 13.113307 11.540832 9.239073 44 H 6.055959 7.086863 9.032272 8.286663 6.107847 45 H 4.864932 5.513050 7.318588 6.655984 4.598977 46 H 5.798752 6.885357 8.468926 6.399654 4.061931 47 H 5.351639 6.963121 8.869841 7.555778 5.164722 48 H 6.691873 8.110831 9.929626 8.105692 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975356 4.514480 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490869 6.386953 6.050408 4.763256 4.411892 47 H 4.893548 6.869838 5.982836 4.908564 4.829298 48 H 3.558083 5.131265 4.544436 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448544512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= 0.000000 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000025 -0.000015 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1282 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000152 0.000000802 0.000000343 2 9 0.000000404 0.000001160 0.000000669 3 9 -0.000000386 0.000000355 -0.000000117 4 8 -0.000000078 -0.000000004 -0.000000151 5 7 0.000000758 -0.000000259 0.000000384 6 7 0.000000746 -0.000000491 0.000000309 7 7 0.000001242 -0.000000627 0.000000461 8 7 -0.000000300 0.000000150 -0.000000040 9 7 -0.000000487 -0.000002095 -0.000001176 10 6 0.000000962 -0.000000832 0.000000178 11 6 0.000000812 -0.000000101 0.000000495 12 6 0.000000545 0.000000257 0.000000437 13 6 -0.000000063 0.000000361 0.000000185 14 6 -0.000000195 0.000000749 0.000000138 15 6 -0.000000590 0.000000894 -0.000000001 16 6 0.000000149 0.000000346 0.000000249 17 6 -0.000000138 0.000000164 0.000000073 18 6 -0.000000065 0.000000029 -0.000000367 19 6 -0.000000374 -0.000001865 -0.000000960 20 6 -0.000000256 -0.000000539 -0.000000295 21 6 -0.000000094 -0.000000682 -0.000000331 22 6 -0.000000203 -0.000001140 -0.000000537 23 6 -0.000000348 -0.000001335 -0.000000805 24 6 -0.000000455 -0.000001125 -0.000000789 25 6 -0.000000449 -0.000000776 -0.000000594 26 6 0.000000023 0.000000566 0.000000225 27 6 -0.000000154 0.000000354 0.000000011 28 6 -0.000000287 0.000000592 0.000000124 29 6 -0.000000046 0.000000958 0.000000362 30 6 0.000000166 0.000001155 0.000000556 31 6 0.000000081 0.000000972 0.000000471 32 1 0.000001017 -0.000001192 0.000000137 33 1 0.000000961 0.000000198 0.000000619 34 1 -0.000000255 -0.000000230 -0.000000120 35 1 -0.000000070 0.000000915 0.000000336 36 1 -0.000000056 0.000000248 0.000000091 37 1 0.000000069 -0.000000556 -0.000000143 38 1 -0.000000051 -0.000001287 -0.000000511 39 1 -0.000000625 -0.000001330 -0.000000960 40 1 -0.000000520 -0.000000585 -0.000000577 41 1 -0.000000331 0.000000046 -0.000000173 42 1 -0.000000091 0.000001104 0.000000401 43 1 0.000000275 0.000001466 0.000000760 44 1 0.000000654 0.000000465 0.000000583 45 1 0.000000540 0.000000065 0.000000348 46 1 -0.000000801 0.000000555 -0.000000247 47 1 -0.000000803 0.000001082 -0.000000050 48 1 -0.000000681 0.000001045 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002095 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 0.000000637 RMS 0.000000118 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= -7.14D-11 DEPred=-4.06D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.07058456D-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= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84696 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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D29 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D30 0.92809 0.00000 0.00000 -0.00001 -0.00001 0.92808 D31 3.04306 -0.00000 0.00000 -0.00001 -0.00001 3.04305 D32 -1.12151 -0.00000 0.00000 -0.00001 -0.00001 -1.12152 D33 3.05367 -0.00000 0.00000 -0.00001 -0.00001 3.05366 D34 -1.11454 -0.00000 0.00000 -0.00001 -0.00001 -1.11455 D35 1.00407 -0.00000 0.00000 -0.00001 -0.00001 1.00406 D36 -1.13925 0.00000 0.00000 -0.00001 -0.00001 -1.13926 D37 0.97572 0.00000 0.00000 -0.00001 -0.00001 0.97571 D38 3.09432 0.00000 0.00000 -0.00001 -0.00001 3.09432 D39 -1.05559 0.00000 0.00000 -0.00000 -0.00000 -1.05559 D40 1.07429 -0.00000 0.00000 -0.00001 -0.00001 1.07429 D41 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13974 D42 3.11829 0.00000 0.00000 -0.00001 -0.00001 3.11829 D43 -1.03501 -0.00000 0.00000 -0.00001 -0.00001 -1.03502 D44 1.03045 0.00000 0.00000 -0.00000 -0.00000 1.03044 D45 1.00805 0.00000 0.00000 -0.00001 -0.00001 1.00804 D46 3.13793 -0.00000 0.00000 -0.00001 -0.00001 3.13793 D47 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0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000388 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.058724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978216 7.926404 6.673971 2 9 0 -1.988318 10.819636 2.821642 3 9 0 2.368672 9.374711 -0.053933 4 8 0 1.084349 8.418104 4.470989 5 7 0 1.125714 11.198069 5.088922 6 7 0 2.144361 10.918920 5.933749 7 7 0 2.700544 12.625068 4.565928 8 7 0 -0.492540 7.381489 6.490041 9 7 0 3.769664 4.254654 11.989605 10 6 0 3.060462 11.797909 5.581534 11 6 0 1.478449 12.214571 4.284370 12 6 0 -0.101715 10.427981 5.116299 13 6 0 -0.055012 9.191335 4.180185 14 6 0 -1.351370 8.339605 4.374189 15 6 0 -1.369592 7.118409 3.444111 16 6 0 -1.478644 7.879726 5.803597 17 6 0 -2.193973 7.228406 8.034291 18 6 0 -0.874673 7.012490 7.765513 19 6 0 2.985530 4.722330 11.278238 20 6 0 0.120903 6.429463 8.682173 21 6 0 -0.114496 6.371037 10.060124 22 6 0 0.818256 5.809745 10.914033 23 6 0 2.013895 5.301554 10.396985 24 6 0 2.264339 5.361459 9.023463 25 6 0 1.322315 5.921929 8.177770 26 6 0 0.070365 9.649151 2.730454 27 6 0 1.179524 9.294243 1.966886 28 6 0 1.284282 9.733445 0.659011 29 6 0 0.321840 10.524098 0.058198 30 6 0 -0.789953 10.885384 0.808474 31 6 0 -0.892053 10.445711 2.114866 32 1 0 4.019576 11.849406 6.077684 33 1 0 0.822172 12.620270 3.528120 34 1 0 0.911349 7.972160 5.323309 35 1 0 -2.207666 8.975402 4.141070 36 1 0 -2.744252 7.002537 8.934880 37 1 0 -1.027560 6.781768 10.475310 38 1 0 0.628934 5.770575 11.980283 39 1 0 3.191529 4.967198 8.624184 40 1 0 1.510973 5.962956 7.112298 41 1 0 1.954240 8.676492 2.399700 42 1 0 0.442365 10.846419 -0.968790 43 1 0 -1.578160 11.502503 0.394381 44 1 0 -0.929888 11.080885 4.842127 45 1 0 -0.239436 10.104756 6.147353 46 1 0 -0.487795 6.499163 3.616968 47 1 0 -2.260869 6.515004 3.627509 48 1 0 -1.377781 7.428483 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918447 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647508 4.234263 4.799947 0.000000 5 N 5.482555 3.870526 5.596296 2.848114 0.000000 6 N 5.978617 5.174370 6.187668 3.085023 1.352516 7 N 7.666133 5.318604 5.658452 4.507731 2.188592 8 N 2.551342 5.245509 7.415056 2.763643 4.375862 9 N 9.341927 12.661158 13.161481 9.004157 10.140065 10 C 7.255866 5.836455 6.173244 4.069571 2.084640 11 C 6.630266 4.012966 5.261005 3.821426 1.343503 12 C 4.118069 2.996351 5.826104 2.421317 1.449264 13 C 4.045261 2.869613 4.882174 1.407336 2.499380 14 C 2.847166 2.994439 5.875238 2.438906 3.849365 15 C 3.697637 3.803863 5.594803 2.960662 5.057231 16 C 1.734487 4.218400 7.165715 2.938474 4.278416 17 C 1.718345 6.333319 9.531196 4.985970 5.954304 18 C 2.539999 6.338488 8.788805 4.082574 5.355816 19 C 8.187285 11.551205 12.265531 7.975705 9.148865 20 C 3.984752 7.620254 9.489283 4.755734 6.054809 21 C 4.699584 8.700394 10.838926 6.071750 7.039262 22 C 6.072197 9.922836 11.636539 6.956088 7.941063 23 C 6.758094 10.190818 11.222216 6.759761 7.983313 24 C 6.291537 9.291898 9.925532 5.608964 7.130434 25 C 4.977339 7.977214 8.987630 4.475238 6.116967 26 C 5.273805 2.369922 3.620821 2.360741 3.012520 27 C 6.427630 3.618378 2.346115 2.654657 3.657124 28 C 7.590390 4.070221 1.346432 4.037483 4.668445 29 C 7.836251 3.613972 2.350146 4.948671 5.138933 30 C 6.924457 2.343768 3.605938 4.797342 4.699977 31 C 5.611097 1.356890 4.059933 3.683567 3.671843 32 H 8.044538 6.910647 6.815154 4.792793 3.126712 33 H 6.809676 3.411781 5.075078 4.314618 2.133282 34 H 4.117656 4.772267 5.745056 0.977367 3.241508 35 H 2.847758 2.278202 6.220962 3.355115 4.117049 36 H 2.453565 7.246611 10.609805 6.048830 6.882625 37 H 4.423283 8.706668 11.363217 6.571882 7.290644 38 H 6.768758 10.780711 12.682225 7.975357 8.786088 39 H 7.115194 9.734031 9.767957 5.796378 7.455832 40 H 4.919357 7.364924 7.983143 3.631291 5.625733 41 H 6.569714 4.507202 2.584488 2.261351 3.778455 42 H 8.867843 4.502923 2.591051 5.991665 6.106267 43 H 7.360835 2.554630 4.506214 5.763783 5.426079 44 H 4.183545 2.295841 6.145155 3.359359 2.073677 45 H 3.538849 3.824918 6.766915 2.721653 2.044320 46 H 4.193385 4.642263 5.468426 2.623609 5.181677 47 H 3.433303 4.387888 6.569899 3.940017 5.961189 48 H 4.592833 3.471633 4.882129 3.367364 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447035 6.433748 0.000000 9 N 9.150270 11.239121 7.628151 0.000000 10 C 1.317543 1.358377 5.740555 9.923057 0.000000 11 C 2.200591 1.319583 5.666433 11.312851 2.087823 12 C 2.440102 3.603158 3.364674 10.016980 3.477428 13 C 3.301027 4.419549 2.966885 9.999301 4.296997 14 C 4.615758 5.900845 2.476369 10.045217 5.734267 15 C 5.743696 6.938860 3.180585 10.374899 6.789086 16 C 4.730729 6.443268 1.300710 8.885527 6.000413 17 C 6.070692 8.069064 2.302828 7.749366 7.382781 18 C 5.265939 7.383803 1.381671 6.857002 6.569269 19 C 8.226107 10.372540 6.488060 1.157424 9.084155 20 C 5.639454 7.872963 2.467410 5.383527 6.861136 21 C 6.543136 8.787692 3.729533 4.825835 7.719396 22 C 7.257096 9.502109 4.874451 3.505135 8.325932 23 C 7.175813 9.386510 5.086507 2.591364 8.153926 24 C 6.359724 8.533458 4.254307 3.505570 7.342246 25 C 5.539071 7.738022 2.876186 4.826946 6.654979 26 C 4.021799 4.375259 4.426471 11.336547 4.656876 27 C 4.393915 4.490314 5.187808 11.513522 4.782462 28 C 5.474299 5.062735 6.533736 12.828743 5.625661 29 C 6.164379 5.512888 7.204707 13.912293 6.295227 30 C 5.905909 5.415582 6.681762 13.775862 6.200040 31 C 4.901796 4.864571 5.356419 12.552739 5.428498 32 H 2.098322 2.151024 6.363295 9.627748 1.081073 33 H 3.229524 2.146008 6.160054 12.258384 3.146860 34 H 3.252130 5.042261 1.918609 8.150419 4.395648 35 H 5.092258 6.131157 3.316607 10.936793 6.147736 36 H 6.945745 8.963616 3.345303 7.701514 8.242284 37 H 6.913963 9.108442 4.065499 5.629632 8.113116 38 H 8.084710 10.307682 5.830566 3.487448 9.120586 39 H 6.614983 8.680638 4.894459 3.488269 7.478872 40 H 5.133393 7.230685 2.532489 5.639868 6.228228 41 H 4.189765 4.565169 4.939094 10.715162 4.592498 42 H 7.109648 6.236672 8.277315 14.914499 7.118041 43 H 6.699428 6.080236 7.437634 14.682635 6.964957 44 H 3.266324 3.954847 4.073380 10.943933 4.121133 45 H 2.528038 4.182865 2.756389 9.188497 3.751832 46 H 5.641805 6.970849 3.005507 9.657372 6.672807 47 H 6.642234 7.926483 3.474461 10.554676 7.748798 48 H 6.090228 6.952524 4.187063 11.338882 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391506 1.551704 0.000000 14 C 4.799095 2.544344 1.563210 0.000000 15 C 5.898156 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976898 2.526363 1.506948 2.481667 17 C 7.239504 4.809314 4.825181 3.916769 4.664918 18 C 6.687091 4.391057 4.274785 3.672812 4.350940 19 C 10.359495 8.947347 8.921841 8.919600 9.278030 20 C 7.392637 5.362198 5.284580 4.937100 5.489401 21 C 8.369211 6.395339 6.521602 6.142879 6.775357 22 C 9.241757 7.469148 7.585674 7.340097 7.892973 23 C 9.243406 7.657787 7.619670 7.538489 7.943010 24 C 8.369096 6.821568 6.595808 6.599882 6.886327 25 C 7.401371 5.630717 5.344786 5.240322 5.575434 26 C 3.313418 2.515640 1.525462 2.537342 2.997906 27 C 3.740107 3.584095 2.536407 3.621031 3.662573 28 C 4.397377 4.719193 3.806082 4.763612 4.651692 29 C 4.696379 5.076714 4.348454 5.118537 5.091568 30 C 4.358238 4.386370 3.844265 4.417070 4.633861 31 C 3.668091 3.103796 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221888 6.638348 7.639449 33 H 1.080373 2.860420 3.598921 4.874855 5.922952 34 H 4.404435 2.664622 1.930537 2.481076 3.076194 35 H 4.909195 2.737899 2.163811 1.091708 2.153264 36 H 8.162337 5.770463 5.884724 4.952552 5.661419 37 H 8.609481 6.547600 6.810321 6.305187 7.047558 38 H 10.073422 8.327038 8.544642 8.268868 8.870006 39 H 8.619341 7.278109 6.937758 7.076265 7.229433 40 H 6.861553 5.149876 4.633791 4.619383 4.805031 41 H 4.036875 3.830741 2.733548 3.865121 3.816579 42 H 5.526391 6.123677 5.431264 6.168389 6.054332 43 H 4.998191 5.062707 4.689754 5.088638 5.344589 44 H 2.719636 1.089644 2.184943 2.812691 4.224809 45 H 3.297447 1.089273 2.176718 2.737931 4.183664 46 H 6.080907 4.222874 2.784296 2.169417 1.091289 47 H 6.848287 4.710609 3.511980 2.171149 1.091836 48 H 5.884171 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542483 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753898 2.487174 3.717287 1.398358 26 C 3.869690 6.254431 5.761675 10.287680 6.766972 27 C 4.877198 7.243035 6.561264 10.529260 7.377176 28 C 6.126728 8.530429 7.909934 11.864801 8.754478 29 C 6.576021 8.989380 8.553697 12.909107 9.548789 30 C 5.870224 8.219318 7.962843 12.722164 9.092856 31 C 4.531567 6.861897 6.611892 11.478681 7.764396 32 H 6.787040 7.986873 7.085069 8.883143 7.166506 33 H 5.739713 7.646888 7.230628 11.274834 8.085922 34 H 2.439525 4.188748 3.174146 7.093998 3.779774 35 H 2.120371 4.267241 4.332030 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644079 2.673057 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784774 4.022195 2.686916 4.590047 2.148123 41 H 4.899596 7.145154 6.289960 9.773811 6.919518 42 H 7.639160 10.054638 9.629208 13.927018 10.618565 43 H 6.511070 8.775839 8.659602 13.610891 9.864586 44 H 3.387179 5.160370 5.010097 9.858257 6.122569 45 H 2.569935 3.956531 3.547404 8.105362 4.479167 46 H 2.769311 4.791198 4.198048 8.597452 5.102125 47 H 2.685089 4.464655 4.392279 9.448388 5.588362 48 H 3.436943 5.698695 5.407168 10.257787 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031454 9.070355 9.025220 7.924632 6.718096 27 C 8.701730 9.608521 9.365057 8.151005 7.068803 28 C 10.081830 10.989908 10.723904 9.488880 8.429760 29 C 10.838672 11.845704 11.705918 10.526259 9.386606 30 C 10.316423 11.422380 11.444660 10.359946 9.132584 31 C 8.962961 10.091713 10.173513 9.140084 7.882058 32 H 7.934917 8.373544 8.096511 7.338388 6.842556 33 H 9.088307 10.046640 10.107675 9.217861 8.169281 34 H 5.104250 5.995073 5.838658 4.726255 3.538402 35 H 6.797004 8.065396 8.393760 7.543021 6.170852 36 H 2.929263 4.246324 5.260329 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388148 2.140540 1.082823 41 H 8.262982 9.055526 8.680456 7.413490 6.432188 42 H 11.915371 12.911656 12.743471 11.543374 10.425185 43 H 11.040871 12.198909 12.304743 11.266689 10.006833 44 H 7.076370 8.228546 8.539495 7.771646 6.543223 45 H 5.409809 6.502851 6.797618 6.086030 4.904865 46 H 6.455233 7.445014 7.325391 6.172423 4.940711 47 H 6.782785 7.941778 8.097646 7.136140 5.822013 48 H 7.837333 8.942452 8.944981 7.838095 6.554933 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611899 6.428153 7.187761 7.198992 33 H 3.166865 3.691559 4.096229 4.084682 3.606279 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762825 4.037548 4.989295 5.046455 4.094403 36 H 7.309004 8.318706 9.600883 10.029845 9.215979 37 H 8.331274 9.142047 10.507937 11.150881 10.504468 38 H 10.045630 10.629558 12.012703 12.838473 12.368663 39 H 8.148522 8.190916 9.476217 10.606148 10.581231 40 H 5.904569 6.138614 7.477492 8.484007 8.322424 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921037 4.976224 4.040812 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319619 3.648999 4.727615 5.433273 5.217075 47 H 4.007772 4.724208 5.633687 5.956778 5.404699 48 H 2.671907 3.194783 3.927232 4.236241 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108787 4.161478 0.000000 34 H 4.434502 5.026251 4.983531 0.000000 35 H 2.828100 7.126635 4.779193 3.483165 0.000000 36 H 7.861214 8.798017 8.573876 5.229439 5.211596 37 H 9.129067 8.396051 9.261375 5.632008 6.806414 38 H 11.022556 9.126298 10.880933 7.017267 8.931432 39 H 9.437212 7.384790 9.494906 5.012465 8.081790 40 H 7.130494 6.481806 7.592140 2.756253 5.633054 41 H 3.363428 5.278311 4.255384 3.182954 4.521414 42 H 3.383810 7.965879 4.849021 6.933384 6.052606 43 H 2.132516 7.984668 4.102599 6.554029 4.562916 44 H 2.800505 5.158916 2.676944 3.644977 2.560714 45 H 4.099160 4.603026 3.783544 2.559554 3.028950 46 H 4.242048 7.415971 6.260340 2.653097 3.060131 47 H 4.428566 8.596697 6.840270 3.880980 2.513988 48 H 3.069153 7.887766 5.750812 3.754162 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317044 0.000000 38 H 4.708566 2.455897 0.000000 39 H 6.282726 4.951772 4.298338 0.000000 40 H 4.744415 4.292372 4.950988 2.470143 0.000000 41 H 8.221103 8.814567 10.098929 7.350779 5.456037 42 H 11.091106 12.233131 13.909619 11.582241 9.502321 43 H 9.723662 11.145117 13.113329 11.540789 9.239033 44 H 6.056028 7.086939 9.032308 8.286568 6.107755 45 H 4.864995 5.513130 7.318624 6.655878 4.598864 46 H 5.798722 6.885352 8.468942 6.399732 4.062010 47 H 5.351592 6.963088 8.869835 7.555867 5.164814 48 H 6.691847 8.110825 9.929636 8.105749 5.719986 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975350 4.514473 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490850 6.386940 6.050402 4.763259 4.411897 47 H 4.893535 6.869832 5.982838 4.908572 4.829299 48 H 3.558074 5.131257 4.544433 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457371949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 -0.000026 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 23. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2948 2789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 23. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 0.000000758 0.000000258 2 9 0.000000379 0.000001078 0.000000727 3 9 -0.000000426 0.000000394 -0.000000080 4 8 -0.000000203 -0.000000102 0.000000052 5 7 0.000000854 -0.000000027 0.000000263 6 7 0.000000763 -0.000000736 0.000000026 7 7 0.000000895 -0.000000504 0.000000322 8 7 -0.000000191 -0.000000039 -0.000000014 9 7 -0.000000388 -0.000002227 -0.000001097 10 6 0.000000972 -0.000000832 0.000000534 11 6 0.000001003 -0.000000051 0.000000565 12 6 0.000000389 0.000000075 0.000000435 13 6 0.000000244 0.000000422 0.000000139 14 6 -0.000000232 0.000000642 0.000000265 15 6 -0.000000585 0.000000880 -0.000000040 16 6 -0.000000510 0.000000580 -0.000000143 17 6 -0.000000138 0.000000374 0.000000083 18 6 -0.000000160 -0.000000115 -0.000000119 19 6 -0.000000637 -0.000001640 -0.000001155 20 6 -0.000000192 -0.000000478 -0.000000282 21 6 -0.000000102 -0.000000701 -0.000000326 22 6 0.000000021 -0.000001149 -0.000000543 23 6 -0.000000309 -0.000001411 -0.000000699 24 6 -0.000000502 -0.000001238 -0.000000665 25 6 -0.000000343 -0.000000773 -0.000000601 26 6 -0.000000189 0.000000595 0.000000219 27 6 -0.000000171 0.000000397 -0.000000006 28 6 -0.000000106 0.000000546 0.000000111 29 6 -0.000000145 0.000000968 0.000000324 30 6 0.000000167 0.000001145 0.000000562 31 6 0.000000212 0.000000938 0.000000530 32 1 0.000001092 -0.000001151 0.000000157 33 1 0.000000987 0.000000148 0.000000701 34 1 -0.000000109 -0.000000101 -0.000000274 35 1 -0.000000040 0.000000972 0.000000368 36 1 0.000000008 0.000000304 0.000000080 37 1 0.000000111 -0.000000483 -0.000000156 38 1 -0.000000014 -0.000001218 -0.000000543 39 1 -0.000000694 -0.000001412 -0.000000969 40 1 -0.000000592 -0.000000661 -0.000000583 41 1 -0.000000315 0.000000085 -0.000000172 42 1 -0.000000085 0.000001107 0.000000401 43 1 0.000000269 0.000001441 0.000000757 44 1 0.000000675 0.000000473 0.000000563 45 1 0.000000519 0.000000075 0.000000364 46 1 -0.000000829 0.000000545 -0.000000286 47 1 -0.000000814 0.000001067 -0.000000063 48 1 -0.000000683 0.000001041 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 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 0.000000302 RMS 0.000000070 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= 2.23D-11 DEPred=-8.06D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.53081987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362058D-03 Quartic linear search produced a step of -0.67151. Iteration 1 RMS(Cart)= 0.00005075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84696 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15731 0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 0.00000 -0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 -0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 -0.00000 0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 -0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11342 0.00000 0.00001 -0.00000 0.00001 3.11343 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00001 0.00001 0.00002 1.27261 D6 -0.83469 0.00000 0.00001 0.00001 0.00002 -0.83467 D7 -2.93360 0.00000 0.00001 0.00001 0.00002 -2.93358 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00001 0.00000 0.00001 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-3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000281 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.635418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926474 6.673995 2 9 0 -1.988322 10.819612 2.821628 3 9 0 2.368698 9.374719 -0.053918 4 8 0 1.084363 8.418122 4.471003 5 7 0 1.125690 11.198100 5.088910 6 7 0 2.144352 10.918964 5.933723 7 7 0 2.700479 12.625145 4.565919 8 7 0 -0.492535 7.381476 6.490041 9 7 0 3.769634 4.254556 11.989583 10 6 0 3.060428 11.797980 5.581509 11 6 0 1.478391 12.214623 4.284369 12 6 0 -0.101725 10.427990 5.116296 13 6 0 -0.055004 9.191339 4.180189 14 6 0 -1.351355 8.339596 4.374191 15 6 0 -1.369552 7.118390 3.444126 16 6 0 -1.478633 7.879734 5.803603 17 6 0 -2.193954 7.228468 8.034315 18 6 0 -0.874664 7.012506 7.765523 19 6 0 2.985507 4.722253 11.278221 20 6 0 0.120904 6.429457 8.682177 21 6 0 -0.114469 6.371075 10.060134 22 6 0 0.818275 5.809759 10.914036 23 6 0 2.013880 5.301501 10.396975 24 6 0 2.264298 5.361363 9.023447 25 6 0 1.322282 5.921856 8.177761 26 6 0 0.070375 9.649149 2.730456 27 6 0 1.179542 9.294250 1.966896 28 6 0 1.284300 9.733445 0.659018 29 6 0 0.321852 10.524082 0.058196 30 6 0 -0.789948 10.885360 0.808464 31 6 0 -0.892049 10.445694 2.114859 32 1 0 4.019547 11.849494 6.077650 33 1 0 0.822096 12.620316 3.528132 34 1 0 0.911357 7.972166 5.323316 35 1 0 -2.207657 8.975380 4.141056 36 1 0 -2.744230 7.002627 8.934914 37 1 0 -1.027506 6.781857 10.475329 38 1 0 0.628974 5.770624 11.980292 39 1 0 3.191462 4.967049 8.624158 40 1 0 1.510919 5.962851 7.112283 41 1 0 1.954264 8.676510 2.399717 42 1 0 0.442377 10.846398 -0.968794 43 1 0 -1.578161 11.502466 0.394364 44 1 0 -0.929910 11.080878 4.842121 45 1 0 -0.239439 10.104769 6.147352 46 1 0 -0.487750 6.499155 3.617001 47 1 0 -2.260824 6.514977 3.627519 48 1 0 -1.377730 7.428452 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482507 3.870515 5.596291 2.848122 0.000000 6 N 5.978583 5.174359 6.187639 3.085018 1.352516 7 N 7.666081 5.318586 5.658466 4.507758 2.188592 8 N 2.551342 5.245514 7.415058 2.763650 4.375894 9 N 9.341927 12.661177 13.161482 9.004166 10.140145 10 C 7.255827 5.836439 6.173227 4.069582 2.084640 11 C 6.630208 4.012949 5.261030 3.821454 1.343503 12 C 4.118018 2.996350 5.826104 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875238 2.438906 3.849366 15 C 3.697672 3.803870 5.594806 2.960655 5.057231 16 C 1.734487 4.218393 7.165716 2.938474 4.278415 17 C 1.718345 6.333301 9.531196 4.985963 5.954278 18 C 2.539999 6.338484 8.788806 4.082573 5.355826 19 C 8.187285 11.551222 12.265532 7.975714 9.148939 20 C 3.984752 7.620258 9.489284 4.755736 6.054843 21 C 4.699586 8.700389 10.838914 6.071736 7.039264 22 C 6.072198 9.922837 11.636528 6.956079 7.941084 23 C 6.758094 10.190831 11.222218 6.759768 7.983378 24 C 6.291535 9.291922 9.925548 5.608990 7.130534 25 C 4.977336 7.977234 8.987647 4.475265 6.117058 26 C 5.273791 2.369921 3.620821 2.360742 3.012515 27 C 6.427624 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037485 4.668439 29 C 7.836240 3.613972 2.350146 4.948673 5.138924 30 C 6.924440 2.343768 3.605938 4.797343 4.699967 31 C 5.611077 1.356890 4.059933 3.683567 3.671834 32 H 8.044505 6.910631 6.815126 4.792800 3.126712 33 H 6.809611 3.411763 5.075132 4.314652 2.133282 34 H 4.117646 4.772267 5.745055 0.977366 3.241533 35 H 2.847755 2.278199 6.220957 3.355115 4.117052 36 H 2.453565 7.246588 10.609805 6.048822 6.882588 37 H 4.423287 8.706651 11.363195 6.571855 7.290608 38 H 6.768760 10.780707 12.682206 7.975339 8.786090 39 H 7.115192 9.734064 9.767984 5.796418 7.455963 40 H 4.919352 7.364953 7.983175 3.631345 5.625858 41 H 6.569713 4.507202 2.584488 2.261354 3.778454 42 H 8.867833 4.502923 2.591051 5.991666 6.106258 43 H 7.360814 2.554630 4.506214 5.763784 5.426068 44 H 4.183478 2.295842 6.145160 3.359359 2.073677 45 H 3.538798 3.824923 6.766913 2.721649 2.044321 46 H 4.193417 4.642272 5.468439 2.623603 5.181679 47 H 3.433358 4.387892 6.569900 3.940013 5.961190 48 H 4.592865 3.471646 4.882124 3.367353 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447076 6.433790 0.000000 9 N 9.150372 11.239245 7.628150 0.000000 10 C 1.317543 1.358377 5.740601 9.923186 0.000000 11 C 2.200591 1.319582 5.666467 11.312947 2.087823 12 C 2.440103 3.603158 3.364693 10.017025 3.477428 13 C 3.301020 4.419558 2.966894 9.999316 4.296998 14 C 4.615760 5.900851 2.476366 10.045212 5.734272 15 C 5.743690 6.938870 3.180562 10.374854 6.789087 16 C 4.730737 6.443273 1.300710 8.885526 6.000421 17 C 6.070679 8.069037 2.302828 7.749367 7.382766 18 C 5.265963 7.383822 1.381671 6.857002 6.569295 19 C 8.226204 10.372653 6.488059 1.157424 9.084275 20 C 5.639505 7.873013 2.467409 5.383526 6.861195 21 C 6.543152 8.787703 3.729531 4.825835 7.719414 22 C 7.257133 9.502145 4.874449 3.505135 8.325977 23 C 7.175899 9.386607 5.086506 2.591364 8.154031 24 C 6.359852 8.533600 4.254307 3.505570 7.342398 25 C 5.539187 7.738146 2.876187 4.826946 6.655111 26 C 4.021782 4.375263 4.426476 11.336559 4.656866 27 C 4.393890 4.490327 5.187812 11.513529 4.782450 28 C 5.474273 5.062743 6.533739 12.828749 5.625643 29 C 6.164354 5.512885 7.204710 13.912302 6.295206 30 C 5.905889 5.415570 6.681764 13.775876 6.200019 31 C 4.901779 4.864562 5.356423 12.552754 5.428482 32 H 2.098323 2.151024 6.363343 9.627901 1.081073 33 H 3.229524 2.146008 6.160082 12.258469 3.146860 34 H 3.252151 5.042303 1.918613 8.150428 4.395682 35 H 5.092264 6.131158 3.316610 10.936798 6.147740 36 H 6.945723 8.963575 3.345303 7.701514 8.242256 37 H 6.913937 9.108403 4.065496 5.629633 8.113086 38 H 8.084725 10.307692 5.830564 3.487448 9.120604 39 H 6.615147 8.680829 4.894461 3.488268 7.479071 40 H 5.133546 7.230849 2.532491 5.639868 6.228401 41 H 4.189741 4.565193 4.939099 10.715166 4.592492 42 H 7.109622 6.236667 8.277317 14.914508 7.118018 43 H 6.699409 6.080217 7.437636 14.682650 6.964935 44 H 3.266327 3.954841 4.073391 10.943975 4.121132 45 H 2.528044 4.182863 2.756414 9.188542 3.751835 46 H 5.641797 6.970868 3.005474 9.657311 6.672812 47 H 6.642232 7.926492 3.474435 10.554621 7.748802 48 H 6.090214 6.952530 4.187042 11.338834 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544344 1.563211 0.000000 15 C 5.898167 3.918800 2.562605 1.535154 0.000000 16 C 5.462904 2.976891 2.526361 1.506948 2.481667 17 C 7.239471 4.809283 4.825169 3.916770 4.664932 18 C 6.687101 4.391056 4.274784 3.672810 4.350930 19 C 10.359583 8.947389 8.921855 8.919595 9.277987 20 C 7.392674 5.362215 5.284585 4.937097 5.489378 21 C 8.369212 6.395331 6.521593 6.142875 6.775343 22 C 9.241781 7.469154 7.585671 7.340092 7.892950 23 C 9.243481 7.657823 7.619682 7.538485 7.942972 24 C 8.369210 6.821628 6.595834 6.599879 6.886278 25 C 7.401471 5.630773 5.344812 5.240319 5.575389 26 C 3.313429 2.515640 1.525462 2.537343 2.997909 27 C 3.740130 3.584094 2.536407 3.621032 3.662575 28 C 4.397396 4.719193 3.806082 4.763612 4.651696 29 C 4.696387 5.076714 4.348454 5.118536 5.091573 30 C 4.358236 4.386371 3.844265 4.417068 4.633866 31 C 3.668088 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464275 5.221888 6.638354 7.639449 33 H 1.080373 2.860420 3.598939 4.874861 5.922970 34 H 4.404472 2.664632 1.930538 2.481070 3.076172 35 H 4.909194 2.737904 2.163813 1.091708 2.153264 36 H 8.162291 5.770424 5.884709 4.952553 5.661439 37 H 8.609439 6.547564 6.810298 6.305182 7.047558 38 H 10.073423 8.327030 8.544632 8.268863 8.869989 39 H 8.619495 7.278190 6.937797 7.076261 7.229373 40 H 6.861691 5.149957 4.633835 4.619381 4.804972 41 H 4.036906 3.830740 2.733548 3.865123 3.816580 42 H 5.526399 6.123678 5.431264 6.168388 6.054337 43 H 4.998182 5.062707 4.689753 5.088636 5.344595 44 H 2.719628 1.089644 2.184942 2.812686 4.224807 45 H 3.297443 1.089273 2.176718 2.737936 4.183664 46 H 6.080926 4.222872 2.784296 2.169418 1.091289 47 H 6.848295 4.710609 3.511979 2.171149 1.091836 48 H 5.884181 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542483 4.933607 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254422 5.761674 10.287691 6.766975 27 C 4.877199 7.243031 6.561265 10.529266 7.377178 28 C 6.126728 8.530426 7.909934 11.864806 8.754480 29 C 6.576019 8.989373 8.553696 12.909115 9.548790 30 C 5.870219 8.219306 7.962841 12.722175 9.092858 31 C 4.531562 6.861884 6.611889 11.478694 7.764400 32 H 6.787052 7.986865 7.085102 8.883284 7.166574 33 H 5.739707 7.646846 7.230630 11.274911 8.085950 34 H 2.439523 4.188741 3.174144 7.094006 3.779777 35 H 2.120372 4.267242 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784773 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289962 9.773815 6.919521 42 H 7.639157 10.054632 9.629206 13.927025 10.618567 43 H 6.511064 8.775825 8.659598 13.610904 9.864588 44 H 3.387162 5.160326 5.010088 9.858295 6.122578 45 H 2.569931 3.956496 3.547404 8.105403 4.479185 46 H 2.769309 4.791209 4.198031 8.597394 5.102090 47 H 2.685092 4.464682 4.392271 9.448338 5.588337 48 H 3.436944 5.698708 5.407158 10.257742 6.537271 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070350 9.025229 7.924654 6.718118 27 C 8.701719 9.608513 9.365063 8.151025 7.068823 28 C 10.081819 10.989900 10.723909 9.488897 8.429777 29 C 10.838663 11.845698 11.705925 10.526277 9.386623 30 C 10.316415 11.422377 11.444669 10.359966 9.132602 31 C 8.962954 10.091710 10.173524 9.140106 7.882077 32 H 7.934944 8.373599 8.096634 7.338560 6.842703 33 H 9.088301 10.046655 10.107740 9.217962 8.169369 34 H 5.104239 5.995066 5.838666 4.726279 3.538429 35 H 6.797008 8.065401 8.393764 7.543026 6.170856 36 H 2.929269 4.246328 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055516 8.680460 7.413510 6.432209 42 H 11.915361 12.911649 12.743477 11.543391 10.425200 43 H 11.040864 12.198907 12.304753 11.266708 10.006850 44 H 7.076358 8.228548 8.539525 7.771699 6.543269 45 H 5.409801 6.502856 6.797655 6.086092 4.904925 46 H 6.455207 7.444977 7.325337 6.172357 4.940650 47 H 6.782778 7.941758 8.097601 7.136077 5.821954 48 H 7.837318 8.942428 8.944942 7.838046 6.554889 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625050 5.611880 6.428127 7.187732 7.198966 33 H 3.166892 3.691604 4.096276 4.084715 3.606294 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989290 5.046448 4.094397 36 H 7.308992 8.318701 9.600879 10.029837 9.215965 37 H 8.331252 9.142025 10.507916 11.150860 10.504449 38 H 10.045618 10.629542 12.012687 12.838461 12.368653 39 H 8.148556 8.190948 9.476247 10.606177 10.581261 40 H 5.904606 6.138651 7.477524 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921043 4.976231 4.040817 45 H 3.461034 4.488504 5.708019 6.129331 5.423662 46 H 3.319628 3.649009 4.727628 5.433286 5.217087 47 H 4.007773 4.724209 5.633688 5.956778 5.404700 48 H 2.671908 3.194779 3.927231 4.236244 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465148 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026284 4.983568 0.000000 35 H 2.828095 7.126640 4.779188 3.483163 0.000000 36 H 7.861197 8.797997 8.573820 5.229432 5.211596 37 H 9.129048 8.396027 9.261327 5.631986 6.806417 38 H 11.022547 9.126326 10.880927 7.017254 8.931436 39 H 9.437244 7.385017 9.495044 5.012501 8.081794 40 H 7.130525 6.481994 7.592263 2.756306 5.633057 41 H 3.363428 5.278296 4.255435 3.182953 4.521412 42 H 3.383810 7.965847 4.849053 6.933383 6.052599 43 H 2.132515 7.984642 4.102600 6.554029 4.562908 44 H 2.800509 5.158917 2.676931 3.644983 2.560714 45 H 4.099162 4.603030 3.783537 2.559562 3.028965 46 H 4.242058 7.415972 6.260368 2.653069 3.060131 47 H 4.428568 8.596701 6.840280 3.880961 2.513986 48 H 3.069161 7.887756 5.750834 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282721 4.951773 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814544 10.098910 7.350812 5.456078 42 H 11.091098 12.233111 13.909605 11.582268 9.502348 43 H 9.723644 11.145099 13.113321 11.540818 9.239058 44 H 6.055975 7.086899 9.032297 8.286640 6.107821 45 H 4.864952 5.513091 7.318616 6.655960 4.598948 46 H 5.798739 6.885341 8.468911 6.399654 4.061933 47 H 5.351627 6.963103 8.869825 7.555786 5.164734 48 H 6.691866 8.110823 9.929617 8.105688 5.719930 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479373 5.975357 4.514478 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490858 6.386954 6.050414 4.763257 4.411891 47 H 4.893536 6.869832 5.982840 4.908568 4.829302 48 H 3.558066 5.131261 4.544443 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448231699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000024 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000030 0.000021 -0.000021 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000123 0.000000561 0.000000197 2 9 0.000000358 0.000001109 0.000000678 3 9 -0.000000448 0.000000393 -0.000000071 4 8 -0.000000168 -0.000000061 -0.000000084 5 7 0.000000765 -0.000000124 0.000000612 6 7 0.000000523 -0.000000464 0.000000044 7 7 0.000001229 -0.000000485 0.000000397 8 7 -0.000000222 0.000000112 0.000000015 9 7 -0.000000493 -0.000002115 -0.000001193 10 6 0.000000982 -0.000000870 0.000000368 11 6 0.000000888 -0.000000350 0.000000490 12 6 0.000000618 0.000000211 0.000000367 13 6 0.000000083 0.000000351 0.000000103 14 6 -0.000000158 0.000000682 0.000000179 15 6 -0.000000724 0.000000792 -0.000000078 16 6 -0.000000176 0.000000527 0.000000099 17 6 -0.000000020 0.000000321 0.000000092 18 6 -0.000000124 -0.000000076 -0.000000222 19 6 -0.000000300 -0.000001871 -0.000000852 20 6 -0.000000235 -0.000000504 -0.000000292 21 6 -0.000000138 -0.000000759 -0.000000424 22 6 -0.000000188 -0.000001090 -0.000000510 23 6 -0.000000364 -0.000001348 -0.000000813 24 6 -0.000000483 -0.000001170 -0.000000838 25 6 -0.000000446 -0.000000655 -0.000000572 26 6 -0.000000033 0.000000559 0.000000201 27 6 -0.000000240 0.000000348 0.000000041 28 6 -0.000000124 0.000000533 0.000000079 29 6 -0.000000085 0.000000971 0.000000347 30 6 0.000000137 0.000001157 0.000000560 31 6 0.000000168 0.000000974 0.000000544 32 1 0.000001067 -0.000001161 0.000000145 33 1 0.000000939 0.000000227 0.000000626 34 1 -0.000000103 -0.000000091 -0.000000178 35 1 0.000000017 0.000001059 0.000000431 36 1 -0.000000012 0.000000284 0.000000089 37 1 0.000000079 -0.000000523 -0.000000159 38 1 -0.000000022 -0.000001272 -0.000000506 39 1 -0.000000635 -0.000001359 -0.000000948 40 1 -0.000000557 -0.000000619 -0.000000581 41 1 -0.000000312 0.000000059 -0.000000164 42 1 -0.000000076 0.000001111 0.000000394 43 1 0.000000276 0.000001464 0.000000759 44 1 0.000000688 0.000000502 0.000000620 45 1 0.000000525 -0.000000014 0.000000322 46 1 -0.000000824 0.000000568 -0.000000282 47 1 -0.000000818 0.000001064 -0.000000046 48 1 -0.000000689 0.000001042 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002115 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 0.000000070 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= -1.41D-11 DEPred=-1.64D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.56234673D-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= 2.88362066D-03 Quartic linear search produced a step of -0.33819. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 0.00000 -0.00000 1.56253 A2 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Maximum Force 0.000000 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=-3.513693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978199 7.926455 6.673988 2 9 0 -1.988320 10.819622 2.821634 3 9 0 2.368686 9.374715 -0.053926 4 8 0 1.084359 8.418116 4.470998 5 7 0 1.125699 11.198088 5.088914 6 7 0 2.144355 10.918946 5.933732 7 7 0 2.700503 12.625117 4.565925 8 7 0 -0.492538 7.381479 6.490040 9 7 0 3.769645 4.254592 11.989590 10 6 0 3.060441 11.797953 5.581519 11 6 0 1.478413 12.214604 4.284371 12 6 0 -0.101721 10.427987 5.116296 13 6 0 -0.055007 9.191337 4.180187 14 6 0 -1.351360 8.339598 4.374190 15 6 0 -1.369564 7.118394 3.444122 16 6 0 -1.478637 7.879732 5.803600 17 6 0 -2.193960 7.228452 8.034308 18 6 0 -0.874668 7.012502 7.765519 19 6 0 2.985516 4.722282 11.278226 20 6 0 0.120903 6.429459 8.682176 21 6 0 -0.114482 6.371057 10.060129 22 6 0 0.818266 5.809749 10.914034 23 6 0 2.013885 5.301520 10.396978 24 6 0 2.264314 5.361403 9.023453 25 6 0 1.322295 5.921888 8.177764 26 6 0 0.070371 9.649149 2.730455 27 6 0 1.179534 9.294246 1.966891 28 6 0 1.284292 9.733444 0.659014 29 6 0 0.321846 10.524088 0.058196 30 6 0 -0.789951 10.885369 0.808468 31 6 0 -0.892050 10.445700 2.114862 32 1 0 4.019558 11.849459 6.077663 33 1 0 0.822124 12.620300 3.528130 34 1 0 0.911355 7.972163 5.323312 35 1 0 -2.207660 8.975385 4.141059 36 1 0 -2.744237 7.002604 8.934904 37 1 0 -1.027530 6.781816 10.475322 38 1 0 0.628956 5.770598 11.980287 39 1 0 3.191489 4.967112 8.624167 40 1 0 1.510941 5.962898 7.112289 41 1 0 1.954254 8.676502 2.399709 42 1 0 0.442370 10.846405 -0.968793 43 1 0 -1.578161 11.502481 0.394371 44 1 0 -0.929901 11.080881 4.842122 45 1 0 -0.239438 10.104764 6.147352 46 1 0 -0.487765 6.499154 3.616994 47 1 0 -2.260840 6.514986 3.627514 48 1 0 -1.377741 7.428459 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918425 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482520 3.870518 5.596294 2.848118 0.000000 6 N 5.978591 5.174362 6.187650 3.085018 1.352515 7 N 7.666095 5.318593 5.658466 4.507748 2.188592 8 N 2.551342 5.245512 7.415058 2.763649 4.375883 9 N 9.341928 12.661168 13.161482 9.004161 10.140114 10 C 7.255836 5.836445 6.173236 4.069577 2.084640 11 C 6.630225 4.012956 5.261024 3.821444 1.343503 12 C 4.118032 2.996349 5.826104 2.421317 1.449264 13 C 4.045247 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994439 5.875237 2.438906 3.849366 15 C 3.697662 3.803871 5.594804 2.960656 5.057231 16 C 1.734487 4.218394 7.165715 2.938475 4.278415 17 C 1.718345 6.333305 9.531196 4.985965 5.954283 18 C 2.539999 6.338484 8.788806 4.082574 5.355821 19 C 8.187285 11.551214 12.265532 7.975710 9.148911 20 C 3.984752 7.620255 9.489285 4.755736 6.054830 21 C 4.699585 8.700391 10.838920 6.071743 7.039266 22 C 6.072198 9.922836 11.636534 6.956084 7.941079 23 C 6.758095 10.190825 11.222218 6.759765 7.983353 24 C 6.291536 9.291911 9.925541 5.608978 7.130493 25 C 4.977338 7.977224 8.987640 4.475253 6.117020 26 C 5.273794 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654659 3.657122 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924444 2.343768 3.605938 4.797342 4.699971 31 C 5.611082 1.356890 4.059933 3.683567 3.671837 32 H 8.044512 6.910636 6.815139 4.792796 3.126712 33 H 6.809630 3.411770 5.075116 4.314640 2.133282 34 H 4.117650 4.772267 5.745055 0.977366 3.241525 35 H 2.847756 2.278201 6.220957 3.355115 4.117053 36 H 2.453565 7.246592 10.609804 6.048825 6.882596 37 H 4.423285 8.706660 11.363206 6.571869 7.290627 38 H 6.768759 10.780710 12.682216 7.975348 8.786093 39 H 7.115193 9.734048 9.767972 5.796400 7.455909 40 H 4.919354 7.364938 7.983161 3.631321 5.625804 41 H 6.569713 4.507202 2.584488 2.261353 3.778456 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360819 2.554630 4.506214 5.763784 5.426071 44 H 4.183498 2.295839 6.145158 3.359359 2.073677 45 H 3.538811 3.824919 6.766914 2.721651 2.044321 46 H 4.193407 4.642273 5.468438 2.623606 5.181679 47 H 3.433344 4.387892 6.569897 3.940015 5.961189 48 H 4.592858 3.471647 4.882121 3.367353 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447062 6.433776 0.000000 9 N 9.150333 11.239197 7.628150 0.000000 10 C 1.317543 1.358377 5.740585 9.923136 0.000000 11 C 2.200591 1.319583 5.666456 11.312910 2.087823 12 C 2.440103 3.603158 3.364688 10.017008 3.477428 13 C 3.301022 4.419555 2.966891 9.999309 4.296998 14 C 4.615759 5.900850 2.476367 10.045212 5.734270 15 C 5.743691 6.938868 3.180567 10.374867 6.789086 16 C 4.730733 6.443271 1.300710 8.885526 6.000417 17 C 6.070679 8.069042 2.302828 7.749367 7.382767 18 C 5.265952 7.383814 1.381671 6.857002 6.569284 19 C 8.226167 10.372609 6.488059 1.157424 9.084229 20 C 5.639485 7.872994 2.467409 5.383526 6.861172 21 C 6.543149 8.787701 3.729533 4.825835 7.719410 22 C 7.257122 9.502134 4.874450 3.505135 8.325962 23 C 7.175866 9.386569 5.086506 2.591364 8.153990 24 C 6.359799 8.533543 4.254306 3.505570 7.342336 25 C 5.539139 7.738096 2.876185 4.826946 6.655057 26 C 4.021788 4.375263 4.426475 11.336554 4.656870 27 C 4.393899 4.490325 5.187811 11.513526 4.782457 28 C 5.474283 5.062744 6.533738 12.828747 5.625652 29 C 6.164363 5.512889 7.204709 13.912299 6.295215 30 C 5.905896 5.415576 6.681763 13.775870 6.200027 31 C 4.901784 4.864566 5.356421 12.552748 5.428489 32 H 2.098323 2.151024 6.363326 9.627842 1.081073 33 H 3.229524 2.146008 6.160073 12.258436 3.146860 34 H 3.252143 5.042288 1.918613 8.150424 4.395670 35 H 5.092263 6.131160 3.316610 10.936796 6.147740 36 H 6.945726 8.963584 3.345303 7.701515 8.242260 37 H 6.913952 9.108423 4.065499 5.629632 8.113103 38 H 8.084724 10.307692 5.830566 3.487448 9.120601 39 H 6.615078 8.680751 4.894459 3.488268 7.478989 40 H 5.133480 7.230781 2.532488 5.639868 6.228328 41 H 4.189751 4.565188 4.939098 10.715165 4.592497 42 H 7.109632 6.236672 8.277316 14.914504 7.118028 43 H 6.699415 6.080225 7.437635 14.682644 6.964944 44 H 3.266326 3.954843 4.073389 10.943959 4.121132 45 H 2.528042 4.182864 2.756407 9.188526 3.751834 46 H 5.641798 6.970864 3.005481 9.657327 6.672810 47 H 6.642232 7.926489 3.474444 10.554641 7.748800 48 H 6.090216 6.952527 4.187046 11.338846 6.994664 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918801 2.562605 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481667 17 C 7.239479 4.809291 4.825172 3.916770 4.664928 18 C 6.687096 4.391056 4.274784 3.672811 4.350933 19 C 10.359549 8.947373 8.921849 8.919596 9.277999 20 C 7.392660 5.362209 5.284583 4.937098 5.489384 21 C 8.369214 6.395337 6.521598 6.142877 6.775345 22 C 9.241774 7.469154 7.585673 7.340094 7.892955 23 C 9.243453 7.657809 7.619677 7.538486 7.942982 24 C 8.369164 6.821603 6.595822 6.599878 6.886292 25 C 7.401430 5.630750 5.344800 5.240319 5.575402 26 C 3.313426 2.515639 1.525462 2.537342 2.997908 27 C 3.740124 3.584095 2.536407 3.621031 3.662573 28 C 4.397392 4.719194 3.806082 4.763612 4.651694 29 C 4.696386 5.076714 4.348454 5.118536 5.091572 30 C 4.358238 4.386370 3.844265 4.417069 4.633867 31 C 3.668090 3.103795 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221888 6.638352 7.639448 33 H 1.080373 2.860420 3.598934 4.874860 5.922966 34 H 4.404460 2.664630 1.930538 2.481072 3.076177 35 H 4.909197 2.737905 2.163813 1.091708 2.153264 36 H 8.162302 5.770434 5.884713 4.952553 5.661433 37 H 8.609460 6.547582 6.810310 6.305185 7.047556 38 H 10.073427 8.327036 8.544637 8.268865 8.869992 39 H 8.619432 7.278156 6.937779 7.076260 7.229391 40 H 6.861633 5.149921 4.633815 4.619379 4.804990 41 H 4.036898 3.830741 2.733548 3.865121 3.816577 42 H 5.526399 6.123677 5.431264 6.168388 6.054336 43 H 4.998186 5.062706 4.689753 5.088636 5.344596 44 H 2.719631 1.089644 2.184942 2.812689 4.224809 45 H 3.297444 1.089273 2.176718 2.737935 4.183664 46 H 6.080922 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834412 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451978 2.418997 23 C 6.320127 5.196272 4.265650 1.433940 2.792163 24 C 5.542483 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761674 10.287686 6.766974 27 C 4.877198 7.243032 6.561265 10.529263 7.377178 28 C 6.126728 8.530427 7.909934 11.864804 8.754480 29 C 6.576019 8.989374 8.553696 12.909112 9.548790 30 C 5.870220 8.219309 7.962841 12.722170 9.092857 31 C 4.531563 6.861887 6.611890 11.478688 7.764398 32 H 6.787047 7.986863 7.085088 8.883229 7.166547 33 H 5.739709 7.646858 7.230628 11.274882 8.085939 34 H 2.439525 4.188745 3.174146 7.094002 3.779777 35 H 2.120372 4.267242 4.332032 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820155 2.742005 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784772 4.022193 2.686914 4.590047 2.148123 41 H 4.899598 7.145154 6.289962 9.773814 6.919521 42 H 7.639158 10.054633 9.629207 13.927022 10.618566 43 H 6.511066 8.775828 8.659598 13.610898 9.864587 44 H 3.387168 5.160339 5.010091 9.858281 6.122575 45 H 2.569932 3.956504 3.547403 8.105388 4.479179 46 H 2.769308 4.791204 4.198033 8.597408 5.102097 47 H 2.685093 4.464677 4.392275 9.448356 5.588347 48 H 3.436944 5.698705 5.407160 10.257753 6.537276 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070353 9.025225 7.924644 6.718108 27 C 8.701725 9.608517 9.365061 8.151016 7.068814 28 C 10.081825 10.989904 10.723907 9.488889 8.429770 29 C 10.838668 11.845701 11.705922 10.526268 9.386615 30 C 10.316419 11.422379 11.444666 10.359957 9.132593 31 C 8.962957 10.091712 10.173519 9.140095 7.882068 32 H 7.934937 8.373581 8.096586 7.338490 6.842643 33 H 9.088306 10.046651 10.107715 9.217922 8.169333 34 H 5.104245 5.995070 5.838663 4.726268 3.538417 35 H 6.797008 8.065400 8.393763 7.543023 6.170853 36 H 2.929266 4.246326 5.260330 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082824 41 H 8.262977 9.055522 8.680459 7.413502 6.432200 42 H 11.915366 12.911653 12.743475 11.543384 10.425193 43 H 11.040867 12.198908 12.304749 11.266699 10.006842 44 H 7.076366 8.228550 8.539514 7.771677 6.543249 45 H 5.409807 6.502857 6.797642 6.086067 4.904900 46 H 6.455210 7.444984 7.325350 6.172375 4.940666 47 H 6.782780 7.941765 8.097618 7.136100 5.821976 48 H 7.837321 8.942433 8.944951 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625055 5.611889 6.428139 7.187744 7.198976 33 H 3.166884 3.691591 4.096262 4.084706 3.606290 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037544 4.989290 5.046449 4.094398 36 H 7.308995 8.318703 9.600880 10.029838 9.215967 37 H 8.331263 9.142036 10.507927 11.150871 10.504458 38 H 10.045625 10.629550 12.012695 12.838467 12.368659 39 H 8.148540 8.190933 9.476233 10.606163 10.581247 40 H 5.904588 6.138634 7.477509 8.484022 8.322438 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921040 4.976227 4.040813 45 H 3.461033 4.488505 5.708020 6.129330 5.423660 46 H 3.319629 3.649009 4.727628 5.433287 5.217089 47 H 4.007772 4.724207 5.633686 5.956777 5.404700 48 H 2.671906 3.194776 3.927228 4.236243 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026272 4.983556 0.000000 35 H 2.828096 7.126640 4.779193 3.483164 0.000000 36 H 7.861201 8.797998 8.573836 5.229435 5.211596 37 H 9.129057 8.396041 9.261349 5.631998 6.806419 38 H 11.022552 9.126320 10.880933 7.017261 8.931437 39 H 9.437229 7.384923 9.494988 5.012483 8.081791 40 H 7.130509 6.481915 7.592212 2.756281 5.633053 41 H 3.363428 5.278304 4.255420 3.182953 4.521411 42 H 3.383810 7.965861 4.849044 6.933383 6.052600 43 H 2.132516 7.984652 4.102601 6.554029 4.562910 44 H 2.800506 5.158917 2.676935 3.644982 2.560717 45 H 4.099160 4.603029 3.783539 2.559561 3.028962 46 H 4.242060 7.415971 6.260363 2.653076 3.060131 47 H 4.428568 8.596699 6.840278 3.880968 2.513985 48 H 3.069162 7.887756 5.750829 3.754141 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814556 10.098920 7.350797 5.456060 42 H 11.091100 12.233121 13.909612 11.582255 9.502335 43 H 9.723648 11.145108 13.113325 11.540804 9.239045 44 H 6.055991 7.086919 9.032305 8.286610 6.107792 45 H 4.864962 5.513111 7.318623 6.655926 4.598912 46 H 5.798732 6.885339 8.468915 6.399676 4.061956 47 H 5.351620 6.963097 8.869828 7.555816 5.164764 48 H 6.691862 8.110823 9.929621 8.105704 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975353 4.514474 0.000000 45 H 4.571329 7.187101 6.069809 1.770076 0.000000 46 H 3.490857 6.386955 6.050417 4.763259 4.411893 47 H 4.893533 6.869831 5.982839 4.908570 4.829302 48 H 3.558062 5.131259 4.544444 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452708010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000002 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2374. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1110 585. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000060 0.000000666 0.000000226 2 9 0.000000326 0.000001123 0.000000699 3 9 -0.000000426 0.000000397 -0.000000074 4 8 -0.000000209 -0.000000124 -0.000000098 5 7 0.000000784 0.000000093 0.000000233 6 7 0.000000874 -0.000000793 0.000000400 7 7 0.000000758 -0.000000569 0.000000291 8 7 -0.000000128 0.000000046 -0.000000060 9 7 -0.000000445 -0.000002199 -0.000001144 10 6 0.000000931 -0.000000813 0.000000342 11 6 0.000001125 0.000000030 0.000000461 12 6 0.000000339 0.000000015 0.000000352 13 6 0.000000170 0.000000306 0.000000172 14 6 -0.000000136 0.000000569 0.000000207 15 6 -0.000000720 0.000000876 -0.000000065 16 6 -0.000000414 0.000000573 -0.000000059 17 6 -0.000000060 0.000000387 0.000000062 18 6 -0.000000211 -0.000000153 0.000000003 19 6 -0.000000491 -0.000001725 -0.000001035 20 6 -0.000000198 -0.000000476 -0.000000365 21 6 -0.000000075 -0.000000719 -0.000000314 22 6 -0.000000064 -0.000001107 -0.000000542 23 6 -0.000000369 -0.000001376 -0.000000743 24 6 -0.000000531 -0.000001226 -0.000000751 25 6 -0.000000369 -0.000000750 -0.000000573 26 6 -0.000000060 0.000000542 0.000000239 27 6 -0.000000171 0.000000379 0.000000010 28 6 -0.000000171 0.000000569 0.000000094 29 6 -0.000000082 0.000000954 0.000000345 30 6 0.000000151 0.000001142 0.000000553 31 6 0.000000203 0.000000943 0.000000471 32 1 0.000001050 -0.000001176 0.000000156 33 1 0.000001016 0.000000154 0.000000765 34 1 -0.000000150 -0.000000019 -0.000000235 35 1 0.000000035 0.000001084 0.000000419 36 1 -0.000000011 0.000000303 0.000000098 37 1 0.000000101 -0.000000463 -0.000000145 38 1 -0.000000010 -0.000001216 -0.000000535 39 1 -0.000000677 -0.000001421 -0.000000968 40 1 -0.000000572 -0.000000669 -0.000000584 41 1 -0.000000313 0.000000090 -0.000000159 42 1 -0.000000087 0.000001102 0.000000407 43 1 0.000000262 0.000001441 0.000000755 44 1 0.000000702 0.000000520 0.000000638 45 1 0.000000545 0.000000014 0.000000360 46 1 -0.000000802 0.000000567 -0.000000283 47 1 -0.000000790 0.000001076 -0.000000037 48 1 -0.000000688 0.000001031 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 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 0.000000346 RMS 0.000000070 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= 2.46D-11 DEPred=-3.51D-11 R=-6.99D-01 Trust test=-6.99D-01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.58372972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 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-1.07979 D48 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D49 -3.13609 -0.00000 0.00000 -0.00000 -0.00000 -3.13610 D50 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 D51 -1.05844 0.00000 0.00000 -0.00000 -0.00000 -1.05845 D52 -2.10655 -0.00000 0.00000 -0.00000 -0.00000 -2.10655 D53 1.05039 -0.00000 0.00000 -0.00000 -0.00000 1.05039 D54 1.00383 0.00000 0.00000 -0.00000 -0.00000 1.00383 D55 3.09783 0.00000 0.00000 -0.00000 -0.00000 3.09783 D56 -1.09492 0.00000 0.00000 -0.00000 -0.00000 -1.09492 D57 -1.14016 -0.00000 0.00000 -0.00000 -0.00000 -1.14016 D58 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95383 D59 3.04427 -0.00000 0.00000 -0.00000 -0.00000 3.04427 D60 3.08047 -0.00000 0.00000 -0.00000 -0.00000 3.08046 D61 -1.10872 -0.00000 0.00000 -0.00000 -0.00000 -1.10873 D62 0.98172 -0.00000 0.00000 -0.00000 -0.00000 0.98171 D63 2.38695 -0.00000 0.00000 -0.00002 -0.00002 2.38693 D64 -0.78605 -0.00000 0.00000 -0.00001 -0.00001 -0.78606 D65 -1.74329 -0.00000 0.00000 -0.00002 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-0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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=-1.297286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978190 7.926476 6.673994 2 9 0 -1.988323 10.819607 2.821627 3 9 0 2.368701 9.374726 -0.053919 4 8 0 1.084364 8.418119 4.471000 5 7 0 1.125688 11.198098 5.088912 6 7 0 2.144349 10.918962 5.933727 7 7 0 2.700476 12.625146 4.565927 8 7 0 -0.492535 7.381473 6.490039 9 7 0 3.769633 4.254554 11.989583 10 6 0 3.060424 11.797981 5.581517 11 6 0 1.478389 12.214622 4.284374 12 6 0 -0.101725 10.427986 5.116295 13 6 0 -0.055003 9.191336 4.180187 14 6 0 -1.351354 8.339593 4.374188 15 6 0 -1.369554 7.118388 3.444122 16 6 0 -1.478633 7.879731 5.803600 17 6 0 -2.193951 7.228475 8.034316 18 6 0 -0.874663 7.012508 7.765522 19 6 0 2.985507 4.722253 11.278221 20 6 0 0.120906 6.429459 8.682177 21 6 0 -0.114464 6.371084 10.060134 22 6 0 0.818280 5.809768 10.914037 23 6 0 2.013881 5.301502 10.396975 24 6 0 2.264295 5.361356 9.023446 25 6 0 1.322280 5.921851 8.177760 26 6 0 0.070375 9.649148 2.730455 27 6 0 1.179544 9.294251 1.966895 28 6 0 1.284302 9.733448 0.659017 29 6 0 0.321852 10.524085 0.058196 30 6 0 -0.789949 10.885359 0.808464 31 6 0 -0.892049 10.445692 2.114858 32 1 0 4.019542 11.849496 6.077659 33 1 0 0.822095 12.620315 3.528136 34 1 0 0.911360 7.972164 5.323314 35 1 0 -2.207656 8.975378 4.141055 36 1 0 -2.744226 7.002638 8.934916 37 1 0 -1.027498 6.781873 10.475330 38 1 0 0.628982 5.770639 11.980293 39 1 0 3.191456 4.967035 8.624156 40 1 0 1.510914 5.962839 7.112281 41 1 0 1.954266 8.676513 2.399715 42 1 0 0.442378 10.846402 -0.968794 43 1 0 -1.578162 11.502465 0.394364 44 1 0 -0.929910 11.080873 4.842121 45 1 0 -0.239439 10.104763 6.147351 46 1 0 -0.487754 6.499151 3.616996 47 1 0 -2.260828 6.514977 3.627515 48 1 0 -1.377732 7.428451 2.397906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918412 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647498 4.234263 4.799949 0.000000 5 N 5.482501 3.870517 5.596291 2.848123 0.000000 6 N 5.978577 5.174361 6.187641 3.085021 1.352516 7 N 7.666074 5.318589 5.658470 4.507761 2.188592 8 N 2.551342 5.245512 7.415060 2.763650 4.375892 9 N 9.341927 12.661176 13.161485 9.004167 10.140143 10 C 7.255820 5.836442 6.173231 4.069586 2.084640 11 C 6.630202 4.012952 5.261031 3.821456 1.343503 12 C 4.118013 2.996351 5.826103 2.421317 1.449264 13 C 4.045240 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697674 3.803867 5.594810 2.960658 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278414 17 C 1.718345 6.333296 9.531197 4.985962 5.954269 18 C 2.539999 6.338481 8.788807 4.082573 5.355820 19 C 8.187285 11.551221 12.265535 7.975715 9.148937 20 C 3.984752 7.620255 9.489286 4.755736 6.054838 21 C 4.699586 8.700384 10.838913 6.071734 7.039253 22 C 6.072199 9.922832 11.636528 6.956078 7.941075 23 C 6.758094 10.190830 11.222220 6.759769 7.983374 24 C 6.291535 9.291922 9.925552 5.608993 7.130536 25 C 4.977336 7.977234 8.987651 4.475268 6.117059 26 C 5.273789 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668439 29 C 7.836239 3.613972 2.350146 4.948673 5.138925 30 C 6.924437 2.343768 3.605938 4.797342 4.699968 31 C 5.611074 1.356890 4.059933 3.683567 3.671835 32 H 8.044499 6.910634 6.815131 4.792804 3.126712 33 H 6.809605 3.411766 5.075132 4.314653 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241532 35 H 2.847754 2.278196 6.220958 3.355115 4.117050 36 H 2.453566 7.246582 10.609806 6.048821 6.882577 37 H 4.423287 8.706644 11.363192 6.571852 7.290593 38 H 6.768761 10.780701 12.682205 7.975337 8.786078 39 H 7.115191 9.734066 9.767991 5.796423 7.455970 40 H 4.919352 7.364955 7.983182 3.631351 5.625865 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867833 4.502923 2.591051 5.991666 6.106259 43 H 7.360811 2.554630 4.506213 5.763784 5.426069 44 H 4.183471 2.295843 6.145160 3.359359 2.073676 45 H 3.538791 3.824923 6.766912 2.721649 2.044321 46 H 4.193420 4.642269 5.468444 2.623607 5.181683 47 H 3.433362 4.387888 6.569905 3.940016 5.961191 48 H 4.592867 3.471642 4.882129 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447075 6.433789 0.000000 9 N 9.150370 11.239242 7.628150 0.000000 10 C 1.317543 1.358377 5.740600 9.923184 0.000000 11 C 2.200591 1.319582 5.666466 11.312945 2.087823 12 C 2.440103 3.603158 3.364691 10.017023 3.477428 13 C 3.301022 4.419560 2.966894 9.999316 4.297001 14 C 4.615761 5.900852 2.476366 10.045212 5.734273 15 C 5.743693 6.938874 3.180563 10.374858 6.789091 16 C 4.730735 6.443271 1.300711 8.885527 6.000420 17 C 6.070669 8.069027 2.302828 7.749366 7.382755 18 C 5.265956 7.383816 1.381671 6.857002 6.569288 19 C 8.226200 10.372650 6.488060 1.157424 9.084271 20 C 5.639498 7.873007 2.467409 5.383526 6.861188 21 C 6.543139 8.787690 3.729531 4.825835 7.719400 22 C 7.257121 9.502133 4.874449 3.505135 8.325964 23 C 7.175895 9.386602 5.086506 2.591364 8.154026 24 C 6.359854 8.533603 4.254308 3.505570 7.342400 25 C 5.539188 7.738148 2.876187 4.826946 6.655113 26 C 4.021784 4.375266 4.426476 11.336560 4.656870 27 C 4.393892 4.490330 5.187813 11.513530 4.782455 28 C 5.474275 5.062748 6.533740 12.828751 5.625648 29 C 6.164356 5.512890 7.204710 13.912304 6.295210 30 C 5.905891 5.415574 6.681764 13.775876 6.200023 31 C 4.901781 4.864565 5.356422 12.552754 5.428486 32 H 2.098323 2.151024 6.363343 9.627899 1.081073 33 H 3.229524 2.146008 6.160080 12.258467 3.146860 34 H 3.252151 5.042302 1.918615 8.150429 4.395683 35 H 5.092262 6.131156 3.316610 10.936798 6.147738 36 H 6.945711 8.963562 3.345303 7.701513 8.242243 37 H 6.913919 9.108385 4.065495 5.629633 8.113067 38 H 8.084710 10.307676 5.830564 3.487448 9.120587 39 H 6.615155 8.680838 4.894462 3.488268 7.479081 40 H 5.133555 7.230858 2.532492 5.639868 6.228411 41 H 4.189743 4.565196 4.939100 10.715168 4.592496 42 H 7.109624 6.236672 8.277317 14.914509 7.118022 43 H 6.699411 6.080221 7.437635 14.682650 6.964939 44 H 3.266327 3.954841 4.073389 10.943973 4.121131 45 H 2.528044 4.182862 2.756411 9.188540 3.751834 46 H 5.641803 6.970875 3.005477 9.657317 6.672819 47 H 6.642234 7.926495 3.474437 10.554626 7.748805 48 H 6.090217 6.952534 4.187043 11.338838 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976888 2.526361 1.506947 2.481668 17 C 7.239462 4.809275 4.825167 3.916770 4.664936 18 C 6.687095 4.391051 4.274783 3.672810 4.350934 19 C 10.359580 8.947386 8.921855 8.919596 9.277991 20 C 7.392668 5.362210 5.284584 4.937097 5.489381 21 C 8.369201 6.395323 6.521590 6.142874 6.775347 22 C 9.241771 7.469147 7.585668 7.340092 7.892954 23 C 9.243477 7.657820 7.619681 7.538485 7.942975 24 C 8.369212 6.821628 6.595836 6.599880 6.886281 25 C 7.401473 5.630774 5.344814 5.240320 5.575392 26 C 3.313431 2.515640 1.525462 2.537343 2.997910 27 C 3.740132 3.584094 2.536407 3.621033 3.662579 28 C 4.397398 4.719193 3.806082 4.763613 4.651699 29 C 4.696390 5.076714 4.348454 5.118537 5.091574 30 C 4.358239 4.386371 3.844265 4.417068 4.633866 31 C 3.668091 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221890 6.638355 7.639454 33 H 1.080373 2.860420 3.598940 4.874861 5.922971 34 H 4.404472 2.664631 1.930538 2.481072 3.076177 35 H 4.909192 2.737902 2.163812 1.091708 2.153264 36 H 8.162279 5.770415 5.884707 4.952553 5.661443 37 H 8.609423 6.547553 6.810293 6.305181 7.047562 38 H 10.073410 8.327021 8.544628 8.268863 8.869993 39 H 8.619503 7.278194 6.937801 7.076263 7.229376 40 H 6.861699 5.149961 4.633839 4.619382 4.804974 41 H 4.036907 3.830740 2.733548 3.865124 3.816585 42 H 5.526402 6.123677 5.431264 6.168389 6.054338 43 H 4.998185 5.062707 4.689753 5.088635 5.344594 44 H 2.719628 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737935 4.183664 46 H 6.080931 4.222874 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753895 2.487174 3.717287 1.398358 26 C 3.869688 6.254420 5.761673 10.287691 6.766975 27 C 4.877200 7.243031 6.561265 10.529268 7.377179 28 C 6.126729 8.530426 7.909934 11.864808 8.754480 29 C 6.576019 8.989372 8.553695 12.909116 9.548790 30 C 5.870219 8.219304 7.962839 12.722176 9.092857 31 C 4.531561 6.861881 6.611887 11.478694 7.764398 32 H 6.787052 7.986854 7.085096 8.883280 7.166567 33 H 5.739705 7.646838 7.230624 11.274908 8.085945 34 H 2.439525 4.188742 3.174145 7.094007 3.779777 35 H 2.120371 4.267240 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899601 7.145155 6.289963 9.773817 6.919522 42 H 7.639157 10.054631 9.629206 13.927027 10.618567 43 H 6.511063 8.775822 8.659596 13.610904 9.864587 44 H 3.387159 5.160318 5.010082 9.858292 6.122573 45 H 2.569928 3.956486 3.547397 8.105400 4.479179 46 H 2.769311 4.791215 4.198036 8.597399 5.102096 47 H 2.685094 4.464688 4.392276 9.448343 5.588342 48 H 3.436944 5.698712 5.407161 10.257746 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070348 9.025229 7.924656 6.718120 27 C 8.701718 9.608511 9.365064 8.151029 7.068826 28 C 10.081817 10.989899 10.723910 9.488901 8.429781 29 C 10.838660 11.845696 11.705925 10.526280 9.386625 30 C 10.316412 11.422374 11.444669 10.359968 9.132603 31 C 8.962950 10.091707 10.173523 9.140107 7.882079 32 H 7.934930 8.373586 8.096628 7.338563 6.842706 33 H 9.088291 10.046646 10.107736 9.217964 8.169370 34 H 5.104237 5.995065 5.838666 4.726281 3.538432 35 H 6.797007 8.065399 8.393764 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055516 8.680462 7.413514 6.432213 42 H 11.915359 12.911647 12.743478 11.543394 10.425203 43 H 11.040860 12.198904 12.304753 11.266710 10.006851 44 H 7.076349 8.228540 8.539522 7.771699 6.543268 45 H 5.409791 6.502848 6.797651 6.086092 4.904924 46 H 6.455213 7.444984 7.325343 6.172362 4.940654 47 H 6.782784 7.941764 8.097607 7.136080 5.821957 48 H 7.837321 8.942432 8.944945 7.838049 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611885 6.428132 7.187737 7.198970 33 H 3.166894 3.691605 4.096277 4.084717 3.606296 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037545 4.989291 5.046448 4.094396 36 H 7.308990 8.318701 9.600879 10.029835 9.215962 37 H 8.331247 9.142021 10.507912 11.150856 10.504443 38 H 10.045615 10.629540 12.012684 12.838457 12.368649 39 H 8.148560 8.190954 9.476253 10.606182 10.581266 40 H 5.904610 6.138658 7.477530 8.484041 8.322456 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976231 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423662 46 H 3.319630 3.649014 4.727631 5.433287 5.217087 47 H 4.007774 4.724212 5.633692 5.956780 5.404699 48 H 2.671909 3.194783 3.927234 4.236246 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465152 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026285 4.983567 0.000000 35 H 2.828094 7.126639 4.779186 3.483164 0.000000 36 H 7.861194 8.797983 8.573810 5.229432 5.211595 37 H 9.129042 8.396006 9.261312 5.631983 6.806415 38 H 11.022543 9.126308 10.880915 7.017252 8.931435 39 H 9.437248 7.385028 9.495051 5.012504 8.081796 40 H 7.130528 6.482005 7.592269 2.756312 5.633058 41 H 3.363428 5.278301 4.255435 3.182953 4.521413 42 H 3.383810 7.965852 4.849055 6.933383 6.052599 43 H 2.132515 7.984646 4.102603 6.554029 4.562907 44 H 2.800510 5.158916 2.676931 3.644982 2.560710 45 H 4.099162 4.603029 3.783536 2.559561 3.028962 46 H 4.242058 7.415981 6.260372 2.653075 3.060131 47 H 4.428567 8.596705 6.840281 3.880966 2.513986 48 H 3.069160 7.887762 5.750836 3.754141 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317060 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814541 10.098909 7.350818 5.456085 42 H 11.091097 12.233106 13.909602 11.582274 9.502353 43 H 9.723641 11.145093 13.113316 11.540822 9.239062 44 H 6.055965 7.086887 9.032288 8.286644 6.107825 45 H 4.864941 5.513078 7.318606 6.655963 4.598952 46 H 5.798745 6.885347 8.468918 6.399657 4.061936 47 H 5.351635 6.963110 8.869833 7.555788 5.164735 48 H 6.691870 8.110826 9.929621 8.105691 5.719933 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514479 0.000000 45 H 4.571326 7.187101 6.069812 1.770076 0.000000 46 H 3.490865 6.386955 6.050413 4.763257 4.411892 47 H 4.893541 6.869834 5.982837 4.908566 4.829301 48 H 3.558071 5.131262 4.544441 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448426824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000161 0.000000707 0.000000302 2 9 0.000000372 0.000001177 0.000000675 3 9 -0.000000398 0.000000367 -0.000000105 4 8 -0.000000116 -0.000000014 -0.000000167 5 7 0.000000674 -0.000000337 0.000000629 6 7 0.000000532 -0.000000396 0.000000019 7 7 0.000001403 -0.000000417 0.000000512 8 7 -0.000000244 0.000000176 -0.000000097 9 7 -0.000000377 -0.000002162 -0.000001077 10 6 0.000001028 -0.000000874 0.000000188 11 6 0.000000780 -0.000000436 0.000000596 12 6 0.000000660 0.000000355 0.000000364 13 6 -0.000000046 0.000000342 0.000000175 14 6 -0.000000173 0.000000711 0.000000102 15 6 -0.000000701 0.000000858 -0.000000049 16 6 0.000000128 0.000000358 0.000000305 17 6 -0.000000089 0.000000191 0.000000075 18 6 -0.000000117 0.000000020 -0.000000298 19 6 -0.000000701 -0.000001668 -0.000001260 20 6 -0.000000272 -0.000000525 -0.000000383 21 6 -0.000000094 -0.000000741 -0.000000251 22 6 -0.000000066 -0.000001213 -0.000000601 23 6 -0.000000215 -0.000001409 -0.000000696 24 6 -0.000000488 -0.000001122 -0.000000616 25 6 -0.000000390 -0.000000753 -0.000000572 26 6 0.000000064 0.000000548 0.000000226 27 6 -0.000000215 0.000000351 0.000000060 28 6 -0.000000260 0.000000569 0.000000103 29 6 -0.000000021 0.000000967 0.000000356 30 6 0.000000120 0.000001164 0.000000554 31 6 0.000000143 0.000000934 0.000000484 32 1 0.000001044 -0.000001175 0.000000144 33 1 0.000000918 0.000000266 0.000000578 34 1 -0.000000206 -0.000000178 -0.000000087 35 1 -0.000000021 0.000000996 0.000000378 36 1 -0.000000067 0.000000254 0.000000103 37 1 0.000000036 -0.000000546 -0.000000149 38 1 -0.000000081 -0.000001283 -0.000000546 39 1 -0.000000647 -0.000001300 -0.000000975 40 1 -0.000000513 -0.000000571 -0.000000600 41 1 -0.000000330 0.000000057 -0.000000173 42 1 -0.000000087 0.000001108 0.000000392 43 1 0.000000269 0.000001468 0.000000755 44 1 0.000000648 0.000000466 0.000000618 45 1 0.000000545 0.000000020 0.000000289 46 1 -0.000000788 0.000000570 -0.000000242 47 1 -0.000000797 0.000001074 -0.000000043 48 1 -0.000000684 0.000001042 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002162 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 0.000000665 RMS 0.000000130 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= 2.68D-11 DEPred=-1.30D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.31953826D-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= 2.88362064D-03 Quartic linear search produced a step of -0.76127. Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 -0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 -0.00000 0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 -0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 -0.00000 0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 0.00000 2.20646 A48 2.11240 0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 -0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.09977 A77 2.12211 0.00000 -0.00000 0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 -0.00000 0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 -0.00000 0.00000 2.08145 A81 2.07794 0.00000 -0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 -0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 0.00000 0.00000 -0.00000 0.00000 2.15155 A84 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D4 -3.11461 0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 -0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 -0.00000 -0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93359 0.00000 -0.00000 -0.00001 -0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 -0.00000 -0.00000 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D118 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.359937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926449 6.673985 2 9 0 -1.988320 10.819620 2.821634 3 9 0 2.368687 9.374718 -0.053926 4 8 0 1.084359 8.418112 4.470995 5 7 0 1.125700 11.198085 5.088915 6 7 0 2.144357 10.918942 5.933732 7 7 0 2.700502 12.625117 4.565928 8 7 0 -0.492537 7.381479 6.490040 9 7 0 3.769645 4.254595 11.989593 10 6 0 3.060441 11.797952 5.581521 11 6 0 1.478413 12.214603 4.284374 12 6 0 -0.101719 10.427983 5.116297 13 6 0 -0.055006 9.191335 4.180186 14 6 0 -1.351360 8.339598 4.374189 15 6 0 -1.369570 7.118396 3.444118 16 6 0 -1.478637 7.879729 5.803599 17 6 0 -2.193960 7.228449 8.034306 18 6 0 -0.874667 7.012501 7.765519 19 6 0 2.985516 4.722285 11.278229 20 6 0 0.120904 6.429461 8.682176 21 6 0 -0.114480 6.371061 10.060130 22 6 0 0.818268 5.809755 10.914035 23 6 0 2.013886 5.301523 10.396979 24 6 0 2.264314 5.361402 9.023454 25 6 0 1.322296 5.921887 8.177765 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179535 9.294247 1.966890 28 6 0 1.284293 9.733446 0.659014 29 6 0 0.321846 10.524090 0.058196 30 6 0 -0.789951 10.885369 0.808469 31 6 0 -0.892050 10.445699 2.114862 32 1 0 4.019559 11.849458 6.077665 33 1 0 0.822123 12.620300 3.528134 34 1 0 0.911356 7.972162 5.323311 35 1 0 -2.207659 8.975388 4.141061 36 1 0 -2.744237 7.002600 8.934902 37 1 0 -1.027527 6.781823 10.475321 38 1 0 0.628958 5.770606 11.980289 39 1 0 3.191489 4.967109 8.624169 40 1 0 1.510941 5.962894 7.112290 41 1 0 1.954255 8.676503 2.399708 42 1 0 0.442371 10.846408 -0.968792 43 1 0 -1.578161 11.502481 0.394372 44 1 0 -0.929900 11.080877 4.842124 45 1 0 -0.239436 10.104759 6.147352 46 1 0 -0.487771 6.499154 3.616985 47 1 0 -2.260846 6.514989 3.627512 48 1 0 -1.377751 7.428464 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918425 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482522 3.870520 5.596294 2.848120 0.000000 6 N 5.978594 5.174364 6.187650 3.085020 1.352516 7 N 7.666097 5.318594 5.658467 4.507751 2.188592 8 N 2.551342 5.245510 7.415059 2.763648 4.375880 9 N 9.341927 12.661168 13.161485 9.004163 10.140111 10 C 7.255839 5.836446 6.173237 4.069581 2.084640 11 C 6.630227 4.012957 5.261025 3.821446 1.343503 12 C 4.118035 2.996351 5.826103 2.421318 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849366 15 C 3.697659 3.803866 5.594807 2.960659 5.057232 16 C 1.734487 4.218393 7.165716 2.938475 4.278415 17 C 1.718345 6.333304 9.531197 4.985966 5.954283 18 C 2.539999 6.338483 8.788807 4.082574 5.355819 19 C 8.187285 11.551213 12.265535 7.975711 9.148908 20 C 3.984752 7.620254 9.489286 4.755736 6.054826 21 C 4.699585 8.700389 10.838920 6.071743 7.039260 22 C 6.072198 9.922834 11.636535 6.956084 7.941073 23 C 6.758094 10.190824 11.222220 6.759766 7.983349 24 C 6.291536 9.291911 9.925544 5.608980 7.130492 25 C 4.977338 7.977224 8.987643 4.475254 6.117019 26 C 5.273795 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836243 3.613972 2.350146 4.948672 5.138928 30 C 6.924444 2.343768 3.605938 4.797342 4.699971 31 C 5.611083 1.356890 4.059933 3.683567 3.671838 32 H 8.044516 6.910638 6.815140 4.792800 3.126712 33 H 6.809632 3.411772 5.075118 4.314643 2.133282 34 H 4.117652 4.772266 5.745055 0.977366 3.241523 35 H 2.847756 2.278198 6.220959 3.355115 4.117050 36 H 2.453565 7.246592 10.609805 6.048825 6.882596 37 H 4.423285 8.706655 11.363205 6.571868 7.290620 38 H 6.768759 10.780706 12.682216 7.975348 8.786086 39 H 7.115193 9.734049 9.767976 5.796402 7.455909 40 H 4.919354 7.364940 7.983165 3.631323 5.625805 41 H 6.569714 4.507202 2.584488 2.261353 3.778455 42 H 8.867836 4.502923 2.591051 5.991665 6.106262 43 H 7.360819 2.554630 4.506213 5.763783 5.426072 44 H 4.183500 2.295842 6.145158 3.359359 2.073677 45 H 3.538814 3.824921 6.766913 2.721651 2.044321 46 H 4.193406 4.642268 5.468438 2.623609 5.181681 47 H 3.433339 4.387888 6.569902 3.940017 5.961190 48 H 4.592854 3.471640 4.882128 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447059 6.433774 0.000000 9 N 9.150330 11.239195 7.628151 0.000000 10 C 1.317543 1.358377 5.740583 9.923133 0.000000 11 C 2.200591 1.319582 5.666454 11.312907 2.087823 12 C 2.440103 3.603158 3.364684 10.017005 3.477428 13 C 3.301023 4.419557 2.966890 9.999310 4.296999 14 C 4.615760 5.900850 2.476367 10.045214 5.734271 15 C 5.743694 6.938870 3.180572 10.374875 6.789089 16 C 4.730733 6.443271 1.300711 8.885527 6.000418 17 C 6.070679 8.069042 2.302828 7.749367 7.382767 18 C 5.265950 7.383812 1.381671 6.857002 6.569282 19 C 8.226163 10.372606 6.488060 1.157424 9.084225 20 C 5.639481 7.872990 2.467409 5.383526 6.861168 21 C 6.543143 8.787695 3.729533 4.825835 7.719404 22 C 7.257116 9.502128 4.874450 3.505135 8.325956 23 C 7.175862 9.386566 5.086507 2.591364 8.153987 24 C 6.359798 8.533543 4.254307 3.505570 7.342335 25 C 5.539137 7.738095 2.876186 4.826946 6.655056 26 C 4.021789 4.375265 4.426474 11.336555 4.656872 27 C 4.393899 4.490327 5.187812 11.513528 4.782458 28 C 5.474283 5.062746 6.533739 12.828749 5.625653 29 C 6.164364 5.512891 7.204709 13.912300 6.295216 30 C 5.905897 5.415578 6.681763 13.775871 6.200029 31 C 4.901785 4.864568 5.356420 12.552748 5.428490 32 H 2.098323 2.151024 6.363325 9.627840 1.081073 33 H 3.229524 2.146008 6.160071 12.258434 3.146860 34 H 3.252141 5.042288 1.918614 8.150425 4.395669 35 H 5.092261 6.131157 3.316609 10.936796 6.147737 36 H 6.945726 8.963583 3.345303 7.701514 8.242260 37 H 6.913945 9.108415 4.065498 5.629632 8.113095 38 H 8.084717 10.307684 5.830566 3.487448 9.120594 39 H 6.615078 8.680753 4.894460 3.488268 7.478990 40 H 5.133481 7.230783 2.532490 5.639868 6.228330 41 H 4.189750 4.565189 4.939099 10.715167 4.592497 42 H 7.109632 6.236673 8.277316 14.914506 7.118029 43 H 6.699416 6.080227 7.437634 14.682644 6.964945 44 H 3.266326 3.954843 4.073385 10.943955 4.121132 45 H 2.528042 4.182863 2.756401 9.188521 3.751834 46 H 5.641803 6.970868 3.005489 9.657339 6.672816 47 H 6.642234 7.926491 3.474447 10.554648 7.748803 48 H 6.090220 6.952531 4.187051 11.338855 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239478 4.809290 4.825172 3.916770 4.664929 18 C 6.687094 4.391053 4.274784 3.672811 4.350937 19 C 10.359546 8.947370 8.921849 8.919597 9.278007 20 C 7.392656 5.362205 5.284582 4.937098 5.489390 21 C 8.369208 6.395331 6.521597 6.142877 6.775350 22 C 9.241768 7.469149 7.585672 7.340094 7.892962 23 C 9.243449 7.657806 7.619677 7.538487 7.942990 24 C 8.369163 6.821601 6.595823 6.599880 6.886301 25 C 7.401429 5.630747 5.344801 5.240321 5.575410 26 C 3.313428 2.515640 1.525462 2.537343 2.997908 27 C 3.740126 3.584094 2.536407 3.621032 3.662576 28 C 4.397393 4.719193 3.806082 4.763613 4.651696 29 C 4.696388 5.076714 4.348454 5.118536 5.091572 30 C 4.358239 4.386370 3.844265 4.417068 4.633864 31 C 3.668092 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221889 6.638353 7.639452 33 H 1.080373 2.860420 3.598935 4.874860 5.922966 34 H 4.404459 2.664627 1.930538 2.481074 3.076184 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162301 5.770433 5.884714 4.952553 5.661434 37 H 8.609452 6.547576 6.810307 6.305185 7.047560 38 H 10.073419 8.327030 8.544636 8.268865 8.869998 39 H 8.619434 7.278155 6.937781 7.076263 7.229400 40 H 6.861635 5.149921 4.633816 4.619382 4.804999 41 H 4.036898 3.830740 2.733548 3.865123 3.816582 42 H 5.526400 6.123677 5.431264 6.168388 6.054336 43 H 4.998188 5.062707 4.689753 5.088636 5.344592 44 H 2.719630 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183664 46 H 6.080925 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287687 6.766974 27 C 4.877199 7.243033 6.561265 10.529265 7.377178 28 C 6.126728 8.530427 7.909934 11.864806 8.754480 29 C 6.576019 8.989374 8.553696 12.909113 9.548790 30 C 5.870220 8.219309 7.962841 12.722171 9.092857 31 C 4.531563 6.861887 6.611889 11.478688 7.764397 32 H 6.787048 7.986864 7.085087 8.883226 7.166544 33 H 5.739708 7.646856 7.230625 11.274879 8.085936 34 H 2.439526 4.188746 3.174146 7.094003 3.779777 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673056 3.401434 39 H 6.184582 5.870660 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289963 9.773816 6.919522 42 H 7.639158 10.054633 9.629207 13.927024 10.618566 43 H 6.511065 8.775828 8.659598 13.610898 9.864586 44 H 3.387166 5.160337 5.010087 9.858277 6.122570 45 H 2.569930 3.956503 3.547399 8.105383 4.479173 46 H 2.769310 4.791208 4.198040 8.597421 5.102107 47 H 2.685092 4.464676 4.392278 9.448363 5.588351 48 H 3.436944 5.698705 5.407164 10.257762 6.537282 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070352 9.025226 7.924645 6.718109 27 C 8.701725 9.608517 9.365062 8.151019 7.068816 28 C 10.081824 10.989904 10.723909 9.488892 8.429772 29 C 10.838667 11.845701 11.705923 10.526271 9.386617 30 C 10.316417 11.422377 11.444666 10.359958 9.132594 31 C 8.962955 10.091710 10.173519 9.140096 7.882069 32 H 7.934931 8.373575 8.096583 7.338490 6.842642 33 H 9.088299 10.046645 10.107712 9.217921 8.169332 34 H 5.104244 5.995070 5.838663 4.726269 3.538419 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929266 4.246326 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262977 9.055522 8.680461 7.413505 6.432203 42 H 11.915365 12.911652 12.743476 11.543386 10.425195 43 H 11.040865 12.198907 12.304749 11.266700 10.006843 44 H 7.076359 8.228543 8.539510 7.771674 6.543246 45 H 5.409800 6.502850 6.797637 6.086063 4.904896 46 H 6.455220 7.444995 7.325362 6.172387 4.940678 47 H 6.782785 7.941770 8.097624 7.136107 5.821982 48 H 7.837326 8.942440 8.944960 7.838068 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625057 5.611890 6.428139 7.187746 7.198978 33 H 3.166886 3.691593 4.096264 4.084708 3.606292 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308995 8.318703 9.600880 10.029839 9.215967 37 H 8.331261 9.142035 10.507925 11.150868 10.504455 38 H 10.045623 10.629550 12.012695 12.838466 12.368656 39 H 8.148543 8.190937 9.476237 10.606167 10.581250 40 H 5.904591 6.138638 7.477513 8.484025 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649009 4.727626 5.433283 5.217083 47 H 4.007773 4.724210 5.633689 5.956778 5.404698 48 H 2.671908 3.194782 3.927232 4.236243 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026271 4.983555 0.000000 35 H 2.828096 7.126638 4.779189 3.483165 0.000000 36 H 7.861201 8.797998 8.573834 5.229436 5.211595 37 H 9.129054 8.396034 9.261341 5.631997 6.806416 38 H 11.022550 9.126313 10.880926 7.017260 8.931434 39 H 9.437231 7.384925 9.494989 5.012486 8.081792 40 H 7.130512 6.481917 7.592213 2.756284 5.633055 41 H 3.363428 5.278304 4.255421 3.182953 4.521413 42 H 3.383810 7.965861 4.849047 6.933384 6.052601 43 H 2.132516 7.984653 4.102603 6.554029 4.562910 44 H 2.800508 5.158916 2.676934 3.644980 2.560712 45 H 4.099161 4.603028 3.783538 2.559558 3.028958 46 H 4.242055 7.415978 6.260363 2.653084 3.060131 47 H 4.428566 8.596703 6.840278 3.880973 2.513986 48 H 3.069158 7.887763 5.750829 3.754149 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282723 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814555 10.098920 7.350801 5.456064 42 H 11.091100 12.233119 13.909611 11.582259 9.502339 43 H 9.723648 11.145105 13.113323 11.540807 9.239047 44 H 6.055989 7.086911 9.032298 8.286608 6.107791 45 H 4.864962 5.513103 7.318616 6.655924 4.598910 46 H 5.798736 6.885348 8.468926 6.399689 4.061968 47 H 5.351619 6.963100 8.869833 7.555823 5.164771 48 H 6.691861 8.110826 9.929627 8.105715 5.719955 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490860 6.386950 6.050410 4.763258 4.411894 47 H 4.893539 6.869832 5.982837 4.908568 4.829300 48 H 3.558071 5.131259 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451758540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000011 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000006 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000026 0.000000747 0.000000304 2 9 0.000000358 0.000001141 0.000000683 3 9 -0.000000398 0.000000391 -0.000000086 4 8 -0.000000133 -0.000000039 -0.000000117 5 7 0.000000657 -0.000000235 0.000000384 6 7 0.000000790 -0.000000554 0.000000277 7 7 0.000001106 -0.000000577 0.000000489 8 7 -0.000000163 0.000000054 -0.000000123 9 7 -0.000000500 -0.000002141 -0.000001193 10 6 0.000000965 -0.000000760 0.000000211 11 6 0.000001019 -0.000000115 0.000000484 12 6 0.000000478 0.000000185 0.000000374 13 6 0.000000051 0.000000304 0.000000180 14 6 -0.000000198 0.000000654 0.000000169 15 6 -0.000000677 0.000000887 -0.000000040 16 6 -0.000000199 0.000000458 0.000000087 17 6 -0.000000095 0.000000287 0.000000067 18 6 -0.000000190 -0.000000053 -0.000000088 19 6 -0.000000325 -0.000001853 -0.000000906 20 6 -0.000000225 -0.000000506 -0.000000339 21 6 -0.000000083 -0.000000638 -0.000000329 22 6 -0.000000189 -0.000001041 -0.000000519 23 6 -0.000000360 -0.000001357 -0.000000782 24 6 -0.000000508 -0.000001227 -0.000000855 25 6 -0.000000446 -0.000000798 -0.000000591 26 6 -0.000000008 0.000000563 0.000000229 27 6 -0.000000166 0.000000374 0.000000029 28 6 -0.000000226 0.000000579 0.000000095 29 6 -0.000000054 0.000000963 0.000000358 30 6 0.000000134 0.000001140 0.000000553 31 6 0.000000146 0.000000951 0.000000467 32 1 0.000001012 -0.000001173 0.000000158 33 1 0.000000950 0.000000191 0.000000632 34 1 -0.000000195 -0.000000142 -0.000000151 35 1 -0.000000014 0.000000991 0.000000373 36 1 -0.000000031 0.000000289 0.000000089 37 1 0.000000121 -0.000000461 -0.000000142 38 1 -0.000000010 -0.000001201 -0.000000503 39 1 -0.000000668 -0.000001435 -0.000000975 40 1 -0.000000559 -0.000000673 -0.000000594 41 1 -0.000000317 0.000000078 -0.000000161 42 1 -0.000000088 0.000001106 0.000000399 43 1 0.000000261 0.000001444 0.000000753 44 1 0.000000652 0.000000485 0.000000603 45 1 0.000000548 0.000000040 0.000000345 46 1 -0.000000785 0.000000561 -0.000000253 47 1 -0.000000787 0.000001077 -0.000000047 48 1 -0.000000684 0.000001039 0.000000003 ------------------------------------------------------------------- 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 0.000000294 RMS 0.000000064 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= -2.46D-11 DEPred=-6.36D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.14312608D-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: 0.69721 0.30279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 -0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 -0.00000 0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.618643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978199 7.926454 6.673987 2 9 0 -1.988325 10.819615 2.821629 3 9 0 2.368692 9.374723 -0.053922 4 8 0 1.084358 8.418118 4.470998 5 7 0 1.125695 11.198088 5.088918 6 7 0 2.144343 10.918951 5.933748 7 7 0 2.700505 12.625111 4.565933 8 7 0 -0.492537 7.381478 6.490039 9 7 0 3.769647 4.254588 11.989586 10 6 0 3.060432 11.797955 5.581537 11 6 0 1.478417 12.214597 4.284370 12 6 0 -0.101726 10.427987 5.116295 13 6 0 -0.055008 9.191337 4.180186 14 6 0 -1.351361 8.339597 4.374188 15 6 0 -1.369566 7.118394 3.444119 16 6 0 -1.478637 7.879730 5.803599 17 6 0 -2.193958 7.228453 8.034308 18 6 0 -0.874666 7.012503 7.765518 19 6 0 2.985518 4.722279 11.278223 20 6 0 0.120906 6.429461 8.682174 21 6 0 -0.114471 6.371074 10.060130 22 6 0 0.818277 5.809766 10.914034 23 6 0 2.013887 5.301520 10.396975 24 6 0 2.264308 5.361386 9.023448 25 6 0 1.322290 5.921872 8.177760 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179537 9.294250 1.966892 28 6 0 1.284295 9.733448 0.659015 29 6 0 0.321848 10.524089 0.058196 30 6 0 -0.789951 10.885366 0.808466 31 6 0 -0.892052 10.445697 2.114859 32 1 0 4.019545 11.849466 6.077690 33 1 0 0.822136 12.620288 3.528119 34 1 0 0.911354 7.972166 5.323313 35 1 0 -2.207661 8.975385 4.141059 36 1 0 -2.744233 7.002606 8.934905 37 1 0 -1.027512 6.781848 10.475324 38 1 0 0.628974 5.770628 11.980289 39 1 0 3.191477 4.967081 8.624161 40 1 0 1.510929 5.962870 7.112283 41 1 0 1.954257 8.676508 2.399712 42 1 0 0.442374 10.846407 -0.968793 43 1 0 -1.578163 11.502475 0.394367 44 1 0 -0.929905 11.080881 4.842118 45 1 0 -0.239447 10.104764 6.147350 46 1 0 -0.487765 6.499156 3.616987 47 1 0 -2.260839 6.514984 3.627514 48 1 0 -1.377748 7.428461 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918424 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799948 0.000000 5 N 5.482515 3.870524 5.596294 2.848116 0.000000 6 N 5.978581 5.174369 6.187662 3.085024 1.352515 7 N 7.666091 5.318603 5.658461 4.507742 2.188592 8 N 2.551342 5.245512 7.415057 2.763647 4.375880 9 N 9.341927 12.661171 13.161479 9.004161 10.140113 10 C 7.255828 5.836454 6.173246 4.069578 2.084640 11 C 6.630224 4.012965 5.261013 3.821435 1.343503 12 C 4.118030 2.996351 5.826103 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994437 5.875239 2.438906 3.849365 15 C 3.697663 3.803865 5.594808 2.960660 5.057231 16 C 1.734487 4.218394 7.165716 2.938474 4.278412 17 C 1.718345 6.333304 9.531196 4.985964 5.954277 18 C 2.539999 6.338484 8.788805 4.082572 5.355815 19 C 8.187285 11.551216 12.265529 7.975710 9.148909 20 C 3.984752 7.620256 9.489283 4.755734 6.054824 21 C 4.699586 8.700387 10.838913 6.071736 7.039248 22 C 6.072198 9.922833 11.636527 6.956078 7.941064 23 C 6.758094 10.190826 11.222215 6.759764 7.983350 24 C 6.291535 9.291916 9.925543 5.608983 7.130502 25 C 4.977337 7.977230 8.987643 4.475259 6.117029 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668443 29 C 7.836244 3.613973 2.350146 4.948672 5.138931 30 C 6.924445 2.343768 3.605938 4.797342 4.699975 31 C 5.611082 1.356890 4.059933 3.683567 3.671842 32 H 8.044501 6.910646 6.815155 4.792799 3.126712 33 H 6.809633 3.411780 5.075091 4.314627 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241520 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246592 10.609805 6.048823 6.882589 37 H 4.423286 8.706651 11.363196 6.571857 7.290599 38 H 6.768760 10.780704 12.682206 7.975339 8.786071 39 H 7.115192 9.734057 9.767978 5.796410 7.455927 40 H 4.919353 7.364948 7.983169 3.631335 5.625826 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867837 4.502923 2.591051 5.991666 6.106265 43 H 7.360820 2.554630 4.506213 5.763783 5.426077 44 H 4.183499 2.295842 6.145155 3.359359 2.073677 45 H 3.538806 3.824919 6.766914 2.721652 2.044321 46 H 4.193410 4.642266 5.468437 2.623608 5.181678 47 H 3.433344 4.387888 6.569904 3.940017 5.961189 48 H 4.592857 3.471639 4.882130 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447057 6.433770 0.000000 9 N 9.150329 11.239188 7.628150 0.000000 10 C 1.317543 1.358377 5.740578 9.923127 0.000000 11 C 2.200591 1.319582 5.666452 11.312905 2.087823 12 C 2.440102 3.603158 3.364688 10.017011 3.477428 13 C 3.301026 4.419554 2.966891 9.999310 4.297000 14 C 4.615760 5.900849 2.476367 10.045213 5.734270 15 C 5.743696 6.938867 3.180569 10.374869 6.789089 16 C 4.730728 6.443267 1.300711 8.885526 6.000413 17 C 6.070665 8.069034 2.302828 7.749366 7.382753 18 C 5.265941 7.383805 1.381671 6.857002 6.569272 19 C 8.226161 10.372600 6.488059 1.157424 9.084219 20 C 5.639474 7.872983 2.467409 5.383526 6.861159 21 C 6.543122 8.787677 3.729531 4.825835 7.719381 22 C 7.257098 9.502110 4.874449 3.505135 8.325935 23 C 7.175859 9.386559 5.086506 2.591364 8.153979 24 C 6.359809 8.533547 4.254308 3.505570 7.342342 25 C 5.539148 7.738100 2.876187 4.826946 6.655063 26 C 4.021797 4.375265 4.426474 11.336554 4.656878 27 C 4.393910 4.490322 5.187811 11.513524 4.782465 28 C 5.474295 5.062743 6.533738 12.828745 5.625662 29 C 6.164375 5.512894 7.204709 13.912298 6.295227 30 C 5.905906 5.415585 6.681763 13.775870 6.200039 31 C 4.901793 4.864574 5.356421 12.552748 5.428499 32 H 2.098323 2.151024 6.363319 9.627830 1.081073 33 H 3.229524 2.146008 6.160070 12.258432 3.146860 34 H 3.252143 5.042280 1.918612 8.150424 4.395666 35 H 5.092261 6.131159 3.316609 10.936796 6.147738 36 H 6.945709 8.963574 3.345303 7.701514 8.242244 37 H 6.913913 9.108388 4.065496 5.629633 8.113061 38 H 8.084692 10.307661 5.830564 3.487448 9.120564 39 H 6.615102 8.680766 4.894461 3.488268 7.479009 40 H 5.133507 7.230799 2.532492 5.639868 6.228352 41 H 4.189760 4.565179 4.939097 10.715162 4.592501 42 H 7.109644 6.236677 8.277316 14.914503 7.118041 43 H 6.699425 6.080236 7.437635 14.682644 6.964956 44 H 3.266324 3.954845 4.073391 10.943964 4.121132 45 H 2.528038 4.182863 2.756406 9.188531 3.751832 46 H 5.641805 6.970860 3.005485 9.657332 6.672813 47 H 6.642234 7.926489 3.474443 10.554639 7.748802 48 H 6.090225 6.952530 4.187049 11.338850 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898162 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976892 2.526362 1.506948 2.481668 17 C 7.239475 4.809288 4.825171 3.916770 4.664930 18 C 6.687090 4.391054 4.274783 3.672811 4.350935 19 C 10.359544 8.947376 8.921850 8.919596 9.278001 20 C 7.392653 5.362208 5.284582 4.937098 5.489386 21 C 8.369196 6.395327 6.521592 6.142875 6.775349 22 C 9.241758 7.469147 7.585668 7.340093 7.892959 23 C 9.243447 7.657811 7.619677 7.538486 7.942984 24 C 8.369169 6.821613 6.595828 6.599880 6.886293 25 C 7.401435 5.630760 5.344806 5.240321 5.575403 26 C 3.313423 2.515640 1.525462 2.537343 2.997908 27 C 3.740115 3.584094 2.536407 3.621032 3.662577 28 C 4.397384 4.719193 3.806082 4.763613 4.651697 29 C 4.696384 5.076713 4.348454 5.118537 5.091572 30 C 4.358241 4.386370 3.844265 4.417069 4.633864 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221891 6.638352 7.639453 33 H 1.080373 2.860420 3.598927 4.874857 5.922959 34 H 4.404451 2.664629 1.930538 2.481073 3.076182 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162298 5.770430 5.884712 4.952553 5.661436 37 H 8.609434 6.547565 6.810299 6.305182 7.047561 38 H 10.073404 8.327024 8.544630 8.268863 8.869997 39 H 8.619446 7.278173 6.937789 7.076263 7.229391 40 H 6.861650 5.149941 4.633827 4.619383 4.804989 41 H 4.036884 3.830740 2.733548 3.865123 3.816583 42 H 5.526396 6.123677 5.431264 6.168389 6.054336 43 H 4.998192 5.062707 4.689753 5.088636 5.344592 44 H 2.719634 1.089644 2.184943 2.812690 4.224809 45 H 3.297445 1.089273 2.176718 2.737932 4.183663 46 H 6.080916 4.222874 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884177 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287686 6.766973 27 C 4.877199 7.243032 6.561264 10.529262 7.377176 28 C 6.126729 8.530427 7.909933 11.864802 8.754478 29 C 6.576020 8.989374 8.553695 12.909111 9.548789 30 C 5.870221 8.219309 7.962841 12.722170 9.092857 31 C 4.531563 6.861886 6.611889 11.478689 7.764397 32 H 6.787041 7.986846 7.085074 8.883216 7.166531 33 H 5.739708 7.646858 7.230625 11.274877 8.085935 34 H 2.439524 4.188742 3.174144 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289960 9.773811 6.919519 42 H 7.639158 10.054633 9.629206 13.927021 10.618565 43 H 6.511066 8.775828 8.659598 13.610899 9.864586 44 H 3.387170 5.160339 5.010092 9.858285 6.122577 45 H 2.569929 3.956499 3.547401 8.105393 4.479179 46 H 2.769311 4.791210 4.198039 8.597414 5.102104 47 H 2.685092 4.464678 4.392276 9.448355 5.588347 48 H 3.436944 5.698707 5.407162 10.257757 6.537280 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070348 9.025225 7.924648 6.718113 27 C 8.701719 9.608511 9.365059 8.151020 7.068818 28 C 10.081818 10.989898 10.723906 9.488893 8.429773 29 C 10.838662 11.845696 11.705921 10.526272 9.386619 30 C 10.316414 11.422374 11.444665 10.359961 9.132597 31 C 8.962952 10.091708 10.173519 9.140100 7.882073 32 H 7.934902 8.373548 8.096572 7.338496 6.842648 33 H 9.088293 10.046639 10.107711 9.217926 8.169338 34 H 5.104238 5.995064 5.838662 4.726273 3.538423 35 H 6.797006 8.065398 8.393763 7.543025 6.170855 36 H 2.929269 4.246328 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055515 8.680456 7.413505 6.432204 42 H 11.915361 12.911647 12.743473 11.543387 10.425197 43 H 11.040863 12.198904 12.304749 11.266704 10.006846 44 H 7.076359 8.228545 8.539518 7.771688 6.543261 45 H 5.409797 6.502850 6.797645 6.086079 4.904913 46 H 6.455218 7.444992 7.325356 6.172378 4.940669 47 H 6.782784 7.941768 8.097616 7.136095 5.821970 48 H 7.837324 8.942437 8.944955 7.838062 6.554903 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625066 5.611901 6.428154 7.187761 7.198991 33 H 3.166873 3.691570 4.096241 4.084692 3.606285 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308994 8.318702 9.600880 10.029839 9.215968 37 H 8.331253 9.142026 10.507916 11.150861 10.504449 38 H 10.045617 10.629541 12.012686 12.838459 12.368651 39 H 8.148549 8.190941 9.476240 10.606171 10.581255 40 H 5.904599 6.138645 7.477519 8.484031 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921037 4.976225 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319625 3.649007 4.727625 5.433282 5.217082 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194784 3.927234 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465167 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026269 4.983545 0.000000 35 H 2.828096 7.126638 4.779192 3.483164 0.000000 36 H 7.861201 8.797978 8.573836 5.229433 5.211596 37 H 9.129048 8.395993 9.261330 5.631987 6.806414 38 H 11.022545 9.126276 10.880916 7.017253 8.931433 39 H 9.437237 7.384946 9.494998 5.012493 8.081794 40 H 7.130519 6.481940 7.592225 2.756297 5.633057 41 H 3.363428 5.278314 4.255396 3.182953 4.521413 42 H 3.383810 7.965878 4.849030 6.933383 6.052602 43 H 2.132515 7.984667 4.102602 6.554029 4.562910 44 H 2.800506 5.158916 2.676941 3.644982 2.560714 45 H 4.099160 4.603025 3.783542 2.559561 3.028955 46 H 4.242054 7.415977 6.260350 2.653082 3.060131 47 H 4.428567 8.596702 6.840274 3.880970 2.513987 48 H 3.069158 7.887768 5.750821 3.754148 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814545 10.098910 7.350805 5.456070 42 H 11.091100 12.233111 13.909604 11.582262 9.502344 43 H 9.723649 11.145099 13.113319 11.540812 9.239054 44 H 6.055990 7.086905 9.032296 8.286627 6.107811 45 H 4.864957 5.513091 7.318611 6.655946 4.598934 46 H 5.798738 6.885349 8.468925 6.399677 4.061955 47 H 5.351621 6.963104 8.869833 7.555808 5.164754 48 H 6.691863 8.110826 9.929625 8.105707 5.719946 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975351 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490859 6.386949 6.050409 4.763259 4.411894 47 H 4.893539 6.869834 5.982838 4.908571 4.829299 48 H 3.558073 5.131261 4.544438 4.417570 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453388148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000003 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1014. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1014. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000027 0.000000736 0.000000292 2 9 0.000000375 0.000001139 0.000000682 3 9 -0.000000372 0.000000364 -0.000000122 4 8 -0.000000148 -0.000000093 -0.000000091 5 7 0.000000762 -0.000000095 0.000000369 6 7 0.000000812 -0.000000689 0.000000116 7 7 0.000001084 -0.000000460 0.000000493 8 7 -0.000000229 0.000000135 -0.000000116 9 7 -0.000000426 -0.000002180 -0.000001112 10 6 0.000000982 -0.000000882 0.000000262 11 6 0.000000826 -0.000000114 0.000000564 12 6 0.000000498 0.000000142 0.000000368 13 6 0.000000051 0.000000390 0.000000121 14 6 -0.000000197 0.000000663 0.000000184 15 6 -0.000000637 0.000000875 -0.000000035 16 6 -0.000000116 0.000000430 0.000000060 17 6 -0.000000083 0.000000286 0.000000043 18 6 -0.000000184 -0.000000091 -0.000000061 19 6 -0.000000556 -0.000001713 -0.000001130 20 6 -0.000000220 -0.000000490 -0.000000367 21 6 -0.000000085 -0.000000724 -0.000000305 22 6 -0.000000059 -0.000001175 -0.000000570 23 6 -0.000000324 -0.000001379 -0.000000718 24 6 -0.000000491 -0.000001164 -0.000000688 25 6 -0.000000395 -0.000000745 -0.000000568 26 6 -0.000000025 0.000000577 0.000000238 27 6 -0.000000184 0.000000372 0.000000025 28 6 -0.000000263 0.000000579 0.000000162 29 6 -0.000000064 0.000000963 0.000000335 30 6 0.000000153 0.000001156 0.000000545 31 6 0.000000179 0.000000935 0.000000515 32 1 0.000001057 -0.000001189 0.000000135 33 1 0.000000946 0.000000228 0.000000698 34 1 -0.000000157 -0.000000144 -0.000000172 35 1 -0.000000023 0.000000981 0.000000390 36 1 -0.000000029 0.000000280 0.000000099 37 1 0.000000060 -0.000000522 -0.000000147 38 1 -0.000000052 -0.000001264 -0.000000545 39 1 -0.000000660 -0.000001353 -0.000000972 40 1 -0.000000540 -0.000000607 -0.000000597 41 1 -0.000000324 0.000000065 -0.000000179 42 1 -0.000000092 0.000001106 0.000000399 43 1 0.000000268 0.000001457 0.000000753 44 1 0.000000682 0.000000474 0.000000592 45 1 0.000000535 0.000000061 0.000000360 46 1 -0.000000816 0.000000563 -0.000000263 47 1 -0.000000808 0.000001073 -0.000000051 48 1 -0.000000684 0.000001042 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002180 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 0.000000243 RMS 0.000000066 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= -1.55D-11 DEPred=-1.62D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.18000028D-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= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 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D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000037 0.000004 NO Predicted change in Energy=-3.813171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978211 7.926414 6.673971 2 9 0 -1.988311 10.819636 2.821649 3 9 0 2.368671 9.374709 -0.053938 4 8 0 1.084355 8.418095 4.470985 5 7 0 1.125717 11.198070 5.088915 6 7 0 2.144384 10.918911 5.933714 7 7 0 2.700518 12.625103 4.565928 8 7 0 -0.492538 7.381484 6.490041 9 7 0 3.769651 4.254640 11.989613 10 6 0 3.060467 11.797921 5.581503 11 6 0 1.478422 12.214599 4.284385 12 6 0 -0.101706 10.427973 5.116301 13 6 0 -0.055005 9.191329 4.180184 14 6 0 -1.351365 8.339601 4.374188 15 6 0 -1.369589 7.118405 3.444110 16 6 0 -1.478640 7.879724 5.803596 17 6 0 -2.193970 7.228417 8.034293 18 6 0 -0.874672 7.012491 7.765515 19 6 0 2.985520 4.722320 11.278244 20 6 0 0.120902 6.429462 8.682177 21 6 0 -0.114500 6.371035 10.060126 22 6 0 0.818250 5.809739 10.914036 23 6 0 2.013888 5.301547 10.396990 24 6 0 2.264335 5.361454 9.023470 25 6 0 1.322314 5.921927 8.177775 26 6 0 0.070370 9.649148 2.730454 27 6 0 1.179528 9.294240 1.966884 28 6 0 1.284283 9.733443 0.659008 29 6 0 0.321840 10.524098 0.058199 30 6 0 -0.789950 10.885384 0.808478 31 6 0 -0.892047 10.445710 2.114870 32 1 0 4.019592 11.849416 6.077634 33 1 0 0.822124 12.620311 3.528160 34 1 0 0.911356 7.972151 5.323305 35 1 0 -2.207660 8.975400 4.141068 36 1 0 -2.744250 7.002554 8.934884 37 1 0 -1.027565 6.781766 10.475312 38 1 0 0.628925 5.770569 11.980286 39 1 0 3.191525 4.967191 8.624192 40 1 0 1.510974 5.962955 7.112303 41 1 0 1.954244 8.676488 2.399695 42 1 0 0.442362 10.846419 -0.968790 43 1 0 -1.578158 11.502504 0.394387 44 1 0 -0.929884 11.080873 4.842136 45 1 0 -0.239419 10.104745 6.147356 46 1 0 -0.487795 6.499155 3.616969 47 1 0 -2.260869 6.515004 3.627505 48 1 0 -1.377773 7.428479 2.397897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918437 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647509 4.234263 4.799948 0.000000 5 N 5.482551 3.870514 5.596295 2.848124 0.000000 6 N 5.978628 5.174357 6.187636 3.085015 1.352516 7 N 7.666126 5.318584 5.658476 4.507762 2.188592 8 N 2.551342 5.245505 7.415061 2.763646 4.375869 9 N 9.341927 12.661155 13.161496 9.004162 10.140081 10 C 7.255873 5.836437 6.173227 4.069582 2.084640 11 C 6.630251 4.012949 5.261042 3.821460 1.343503 12 C 4.118060 2.996349 5.826105 2.421319 1.449264 13 C 4.045259 2.869612 4.882174 1.407336 2.499381 14 C 2.847166 2.994437 5.875237 2.438906 3.849366 15 C 3.697641 3.803865 5.594804 2.960660 5.057233 16 C 1.734487 4.218395 7.165716 2.938476 4.278419 17 C 1.718345 6.333310 9.531199 4.985972 5.954303 18 C 2.539999 6.338482 8.788810 4.082577 5.355820 19 C 8.187285 11.551202 12.265544 7.975711 9.148880 20 C 3.984752 7.620249 9.489291 4.755737 6.054817 21 C 4.699584 8.700389 10.838934 6.071755 7.039272 22 C 6.072197 9.922831 11.636549 6.956094 7.941076 23 C 6.758095 10.190814 11.222229 6.759766 7.983326 24 C 6.291537 9.291896 9.925544 5.608968 7.130446 25 C 4.977339 7.977210 8.987640 4.475240 6.116976 26 C 5.273802 2.369921 3.620821 2.360742 3.012516 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836246 3.613972 2.350146 4.948672 5.138927 30 C 6.924450 2.343768 3.605938 4.797342 4.699968 31 C 5.611090 1.356890 4.059933 3.683567 3.671834 32 H 8.044552 6.910629 6.815123 4.792797 3.126713 33 H 6.809650 3.411763 5.075152 4.314661 2.133282 34 H 4.117659 4.772266 5.745057 0.977366 3.241519 35 H 2.847757 2.278199 6.220959 3.355115 4.117047 36 H 2.453565 7.246599 10.609807 6.048832 6.882621 37 H 4.423282 8.706663 11.363225 6.571889 7.290654 38 H 6.768757 10.780707 12.682236 7.975363 8.786101 39 H 7.115195 9.734029 9.767970 5.796381 7.455843 40 H 4.919358 7.364921 7.983153 3.631292 5.625741 41 H 6.569716 4.507202 2.584487 2.261353 3.778458 42 H 8.867838 4.502923 2.591051 5.991666 6.106261 43 H 7.360825 2.554630 4.506214 5.763784 5.426068 44 H 4.183524 2.295839 6.145160 3.359360 2.073676 45 H 3.538846 3.824921 6.766914 2.721651 2.044322 46 H 4.193388 4.642266 5.468433 2.623609 5.181684 47 H 3.433310 4.387887 6.569899 3.940017 5.961191 48 H 4.592837 3.471637 4.882125 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447049 6.433767 0.000000 9 N 9.150295 11.239163 7.628152 0.000000 10 C 1.317543 1.358377 5.740575 9.923099 0.000000 11 C 2.200591 1.319583 5.666446 11.312878 2.087823 12 C 2.440103 3.603158 3.364670 10.016979 3.477429 13 C 3.301017 4.419560 2.966886 9.999303 4.296997 14 C 4.615758 5.900852 2.476369 10.045218 5.734270 15 C 5.743690 6.938874 3.180586 10.374900 6.789088 16 C 4.730739 6.443277 1.300710 8.885527 6.000425 17 C 6.070708 8.069064 2.302828 7.749366 7.382795 18 C 5.265957 7.383817 1.381671 6.857002 6.569290 19 C 8.226132 10.372579 6.488061 1.157424 9.084195 20 C 5.639475 7.872985 2.467410 5.383526 6.861164 21 C 6.543165 8.787714 3.729535 4.825834 7.719429 22 C 7.257126 9.502137 4.874452 3.505135 8.325970 23 C 7.175837 9.386545 5.086508 2.591363 8.153963 24 C 6.359741 8.533495 4.254307 3.505570 7.342279 25 C 5.539085 7.738053 2.876185 4.826946 6.655007 26 C 4.021778 4.375266 4.426472 11.336552 4.656864 27 C 4.393887 4.490333 5.187812 11.513531 4.782450 28 C 5.474270 5.062751 6.533739 12.828754 5.625643 29 C 6.164351 5.512890 7.204709 13.912302 6.295205 30 C 5.905886 5.415572 6.681761 13.775867 6.200017 31 C 4.901776 4.864562 5.356418 12.552742 5.428480 32 H 2.098323 2.151024 6.363318 9.627803 1.081073 33 H 3.229524 2.146008 6.160063 12.258407 3.146860 34 H 3.252130 5.042290 1.918613 8.150423 4.395664 35 H 5.092259 6.131154 3.316607 10.936794 6.147735 36 H 6.945762 8.963612 3.345303 7.701513 8.242297 37 H 6.913996 9.108458 4.065501 5.629631 8.113149 38 H 8.084743 10.307708 5.830568 3.487447 9.120625 39 H 6.614994 8.680681 4.894459 3.488269 7.478904 40 H 5.133398 7.230717 2.532488 5.639868 6.228251 41 H 4.189738 4.565201 4.939101 10.715175 4.592492 42 H 7.109619 6.236673 8.277316 14.914509 7.118017 43 H 6.699406 6.080218 7.437632 14.682638 6.964933 44 H 3.266328 3.954840 4.073370 10.943926 4.121132 45 H 2.528048 4.182863 2.756384 9.188489 3.751837 46 H 5.641800 6.970875 3.005507 9.657373 6.672816 47 H 6.642232 7.926494 3.474463 10.554679 7.748802 48 H 6.090214 6.952533 4.187063 11.338882 6.994666 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799101 2.544342 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462908 2.976894 2.526363 1.506948 2.481667 17 C 7.239496 4.809305 4.825179 3.916769 4.664921 18 C 6.687095 4.391051 4.274785 3.672813 4.350943 19 C 10.359520 8.947345 8.921843 8.919601 9.278031 20 C 7.392648 5.362193 5.284580 4.937101 5.489403 21 C 8.369220 6.395336 6.521604 6.142880 6.775359 22 C 9.241771 7.469146 7.585676 7.340098 7.892974 23 C 9.243428 7.657784 7.619672 7.538490 7.943012 24 C 8.369121 6.821564 6.595808 6.599883 6.886329 25 C 7.401391 5.630712 5.344786 5.240323 5.575436 26 C 3.313435 2.515640 1.525462 2.537342 2.997907 27 C 3.740140 3.584095 2.536407 3.621031 3.662574 28 C 4.397406 4.719194 3.806082 4.763612 4.651693 29 C 4.696395 5.076715 4.348454 5.118536 5.091568 30 C 4.358240 4.386370 3.844265 4.417068 4.633861 31 C 3.668091 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464276 5.221885 6.638352 7.639450 33 H 1.080373 2.860419 3.598945 4.874864 5.922975 34 H 4.404462 2.664621 1.930537 2.481078 3.076193 35 H 4.909191 2.737899 2.163811 1.091708 2.153264 36 H 8.162323 5.770452 5.884722 4.952552 5.661424 37 H 8.609485 6.547598 6.810323 6.305189 7.047560 38 H 10.073434 8.327036 8.544645 8.268869 8.870007 39 H 8.619372 7.278105 6.937759 7.076265 7.229435 40 H 6.861577 5.149869 4.633790 4.619383 4.805034 41 H 4.036917 3.830742 2.733548 3.865122 3.816581 42 H 5.526407 6.123678 5.431264 6.168388 6.054332 43 H 4.998184 5.062707 4.689753 5.088635 5.344589 44 H 2.719625 1.089644 2.184942 2.812684 4.224804 45 H 3.297442 1.089273 2.176718 2.737934 4.183665 46 H 6.080933 4.222875 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884185 4.244412 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716477 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753899 2.487174 3.717286 1.398358 26 C 3.869689 6.254429 5.761675 10.287684 6.766973 27 C 4.877199 7.243036 6.561268 10.529268 7.377181 28 C 6.126728 8.530429 7.909937 11.864811 8.754483 29 C 6.576020 8.989377 8.553698 12.909115 9.548791 30 C 5.870221 8.219312 7.962841 12.722167 9.092856 31 C 4.531564 6.861891 6.611889 11.478682 7.764395 32 H 6.787055 7.986896 7.085097 8.883194 7.166542 33 H 5.739712 7.646867 7.230624 11.274854 8.085926 34 H 2.439529 4.188752 3.174150 7.094002 3.779778 35 H 2.120371 4.267240 4.332029 9.797810 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742001 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644079 2.673056 3.401434 39 H 6.184582 5.870663 4.631904 2.673274 3.401518 40 H 3.784773 4.022197 2.686916 4.590046 2.148123 41 H 4.899599 7.145159 6.289966 9.773823 6.919527 42 H 7.639158 10.054635 9.629208 13.927027 10.618568 43 H 6.511066 8.775831 8.659598 13.610892 9.864584 44 H 3.387166 5.160349 5.010082 9.858249 6.122556 45 H 2.569934 3.956522 3.547396 8.105353 4.479157 46 H 2.769310 4.791201 4.198050 8.597453 5.102127 47 H 2.685091 4.464663 4.392284 9.448393 5.588368 48 H 3.436944 5.698699 5.407169 10.257787 6.537296 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031456 9.070358 9.025224 7.924635 6.718098 27 C 8.701736 9.608528 9.365065 8.151013 7.068809 28 C 10.081835 10.989915 10.723913 9.488888 8.429766 29 C 10.838675 11.845709 11.705925 10.526265 9.386610 30 C 10.316423 11.422381 11.444663 10.359949 9.132585 31 C 8.962960 10.091713 10.173514 9.140085 7.882058 32 H 7.934962 8.373594 8.096559 7.338428 6.842590 33 H 9.088306 10.046645 10.107692 9.217885 8.169300 34 H 5.104256 5.995079 5.838663 4.726257 3.538405 35 H 6.797005 8.065397 8.393761 7.543022 6.170852 36 H 2.929261 4.246323 5.260329 5.271336 4.275268 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388148 2.140540 1.082823 41 H 8.262992 9.055537 8.680467 7.413501 6.432197 42 H 11.915374 12.911661 12.743478 11.543382 10.425190 43 H 11.040869 12.198908 12.304744 11.266690 10.006833 44 H 7.076359 8.228536 8.539485 7.771637 6.543211 45 H 5.409803 6.502844 6.797609 6.086018 4.904853 46 H 6.455233 7.445014 7.325392 6.172425 4.940713 47 H 6.782790 7.941782 8.097651 7.136146 5.822018 48 H 7.837334 8.942453 8.944982 7.838096 6.554935 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383622 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625046 5.611877 6.428123 7.187729 7.198963 33 H 3.166903 3.691621 4.096294 4.084731 3.606304 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762823 4.037546 4.989292 5.046450 4.094399 36 H 7.309001 8.318707 9.600883 10.029842 9.215972 37 H 8.331276 9.142053 10.507942 11.150883 10.504467 38 H 10.045633 10.629565 12.012710 12.838478 12.368664 39 H 8.148525 8.190924 9.476227 10.606156 10.581235 40 H 5.904571 6.138620 7.477499 8.484012 8.322426 41 H 2.145799 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988577 4.921042 4.976230 4.040816 45 H 3.461033 4.488504 5.708020 6.129331 5.423661 46 H 3.319625 3.649006 4.727622 5.433278 5.217080 47 H 4.007772 4.724208 5.633686 5.956775 5.404696 48 H 2.671906 3.194781 3.927230 4.236239 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465145 0.000000 33 H 3.108804 4.161478 0.000000 34 H 4.434502 5.026264 4.983563 0.000000 35 H 2.828096 7.126635 4.779186 3.483166 0.000000 36 H 7.861207 8.798040 8.573848 5.229443 5.211595 37 H 9.129066 8.396097 9.261365 5.632016 6.806416 38 H 11.022556 9.126353 10.880934 7.017274 8.931433 39 H 9.437214 7.384827 9.494938 5.012465 8.081790 40 H 7.130494 6.481831 7.592166 2.756252 5.633054 41 H 3.363428 5.278293 4.255452 3.182956 4.521413 42 H 3.383810 7.965844 4.849069 6.933385 6.052601 43 H 2.132516 7.984638 4.102606 6.554029 4.562910 44 H 2.800508 5.158918 2.676926 3.644974 2.560707 45 H 4.099161 4.603033 3.783534 2.559550 3.028957 46 H 4.242053 7.415976 6.260377 2.653097 3.060131 47 H 4.428565 8.596701 6.840284 3.880982 2.513986 48 H 3.069155 7.887756 5.750840 3.754158 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282727 4.951772 4.298338 0.000000 40 H 4.744418 4.292372 4.950988 2.470143 0.000000 41 H 8.221107 8.814576 10.098939 7.350790 5.456045 42 H 11.091102 12.233133 13.909624 11.582250 9.502327 43 H 9.723652 11.145114 13.113327 11.540792 9.239033 44 H 6.056005 7.086927 9.032298 8.286560 6.107744 45 H 4.864985 5.513127 7.318619 6.655866 4.598850 46 H 5.798726 6.885353 8.468942 6.399733 4.062013 47 H 5.351601 6.963093 8.869839 7.555872 5.164820 48 H 6.691851 8.110827 9.929637 8.105749 5.719987 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975356 4.514477 0.000000 45 H 4.571328 7.187102 6.069811 1.770076 0.000000 46 H 3.490858 6.386945 6.050407 4.763256 4.411896 47 H 4.893537 6.869828 5.982834 4.908565 4.829301 48 H 3.558071 5.131255 4.544434 4.417566 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724522 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 3121.4451902026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000009 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000055 0.000000746 0.000000261 2 9 0.000000284 0.000001161 0.000000689 3 9 -0.000000489 0.000000420 -0.000000029 4 8 -0.000000214 0.000000063 -0.000000176 5 7 0.000000750 -0.000000278 0.000000386 6 7 0.000000725 -0.000000642 0.000000278 7 7 0.000001017 -0.000000618 0.000000393 8 7 -0.000000115 -0.000000123 -0.000000102 9 7 -0.000000479 -0.000002154 -0.000001188 10 6 0.000000930 -0.000000696 0.000000246 11 6 0.000001038 0.000000017 0.000000456 12 6 0.000000501 0.000000293 0.000000436 13 6 0.000000123 0.000000240 0.000000276 14 6 -0.000000178 0.000000650 0.000000149 15 6 -0.000000663 0.000000814 -0.000000078 16 6 -0.000000368 0.000000641 0.000000111 17 6 -0.000000052 0.000000303 0.000000119 18 6 -0.000000175 -0.000000034 -0.000000146 19 6 -0.000000338 -0.000001839 -0.000000900 20 6 -0.000000238 -0.000000528 -0.000000345 21 6 -0.000000076 -0.000000653 -0.000000317 22 6 -0.000000243 -0.000001048 -0.000000511 23 6 -0.000000326 -0.000001379 -0.000000776 24 6 -0.000000512 -0.000001205 -0.000000892 25 6 -0.000000448 -0.000000795 -0.000000592 26 6 0.000000057 0.000000524 0.000000216 27 6 -0.000000237 0.000000377 0.000000073 28 6 -0.000000096 0.000000556 -0.000000032 29 6 -0.000000068 0.000000948 0.000000405 30 6 0.000000099 0.000001150 0.000000571 31 6 0.000000204 0.000000953 0.000000409 32 1 0.000001022 -0.000001191 0.000000167 33 1 0.000000991 0.000000165 0.000000668 34 1 -0.000000204 -0.000000116 -0.000000171 35 1 -0.000000016 0.000000953 0.000000378 36 1 -0.000000030 0.000000281 0.000000085 37 1 0.000000114 -0.000000463 -0.000000153 38 1 -0.000000011 -0.000001218 -0.000000508 39 1 -0.000000651 -0.000001417 -0.000000968 40 1 -0.000000551 -0.000000649 -0.000000587 41 1 -0.000000306 0.000000074 -0.000000133 42 1 -0.000000073 0.000001106 0.000000394 43 1 0.000000261 0.000001447 0.000000758 44 1 0.000000690 0.000000458 0.000000645 45 1 0.000000551 0.000000020 0.000000332 46 1 -0.000000795 0.000000572 -0.000000259 47 1 -0.000000782 0.000001082 -0.000000050 48 1 -0.000000677 0.000001031 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002154 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 0.000000241 RMS 0.000000053 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= 2.27D-11 DEPred=-3.81D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-7.43947054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362057D-03 Quartic linear search produced a step of -0.72064. Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 -0.00000 0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 -0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15731 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 -0.00000 0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 -0.00000 0.00000 -0.00000 2.08641 A47 2.20646 0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 -0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 -0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 0.00000 -0.00000 2.10607 A67 2.13520 0.00000 -0.00000 0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 -0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 0.00000 2.06131 A76 2.09977 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3.11843 D10 -0.00141 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D12 -3.11632 -0.00000 0.00000 0.00000 0.00000 -3.11632 D13 0.03444 -0.00000 -0.00000 0.00000 0.00000 0.03444 D14 -1.55816 -0.00000 -0.00002 0.00000 -0.00001 -1.55818 D15 2.58270 -0.00000 -0.00002 0.00000 -0.00002 2.58268 D16 0.54316 -0.00000 -0.00002 0.00000 -0.00002 0.54315 D17 1.55405 -0.00000 -0.00002 -0.00000 -0.00002 1.55403 D18 -0.58828 -0.00000 -0.00002 -0.00000 -0.00002 -0.58830 D19 -2.62781 -0.00000 -0.00002 -0.00000 -0.00002 -2.62783 D20 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D21 3.13439 -0.00000 -0.00000 0.00000 0.00000 3.13439 D22 -0.00070 0.00000 0.00000 -0.00000 0.00000 -0.00070 D23 -3.13507 0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 -0.00000 0.00000 0.00000 0.00124 D25 3.13325 -0.00000 0.00000 -0.00000 0.00000 3.13325 D26 -0.00748 -0.00000 -0.00000 0.00000 -0.00000 -0.00748 D27 -3.12023 -0.00000 -0.00000 -0.00000 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D100 0.00431 0.00000 -0.00000 -0.00000 -0.00000 0.00431 D101 -3.12683 0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01500 -0.00000 0.00000 -0.00000 0.00000 0.01500 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D118 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 -0.00000 0.00000 0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 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 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.205517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926456 6.673986 2 9 0 -1.988321 10.819621 2.821636 3 9 0 2.368682 9.374719 -0.053930 4 8 0 1.084361 8.418115 4.470994 5 7 0 1.125700 11.198086 5.088916 6 7 0 2.144355 10.918944 5.933735 7 7 0 2.700504 12.625115 4.565928 8 7 0 -0.492536 7.381477 6.490039 9 7 0 3.769641 4.254592 11.989595 10 6 0 3.060441 11.797951 5.581523 11 6 0 1.478414 12.214602 4.284373 12 6 0 -0.101720 10.427984 5.116297 13 6 0 -0.055005 9.191336 4.180185 14 6 0 -1.351358 8.339596 4.374188 15 6 0 -1.369561 7.118392 3.444119 16 6 0 -1.478635 7.879730 5.803598 17 6 0 -2.193958 7.228454 8.034306 18 6 0 -0.874666 7.012502 7.765519 19 6 0 2.985513 4.722282 11.278230 20 6 0 0.120904 6.429460 8.682176 21 6 0 -0.114480 6.371062 10.060130 22 6 0 0.818266 5.809754 10.914036 23 6 0 2.013884 5.301521 10.396980 24 6 0 2.264313 5.361400 9.023455 25 6 0 1.322295 5.921885 8.177766 26 6 0 0.070370 9.649150 2.730453 27 6 0 1.179533 9.294249 1.966888 28 6 0 1.284289 9.733447 0.659011 29 6 0 0.321842 10.524091 0.058195 30 6 0 -0.789954 10.885371 0.808469 31 6 0 -0.892052 10.445701 2.114862 32 1 0 4.019558 11.849458 6.077667 33 1 0 0.822126 12.620298 3.528131 34 1 0 0.911358 7.972162 5.323308 35 1 0 -2.207659 8.975383 4.141057 36 1 0 -2.744235 7.002607 8.934903 37 1 0 -1.027528 6.781825 10.475321 38 1 0 0.628956 5.770606 11.980289 39 1 0 3.191487 4.967105 8.624171 40 1 0 1.510941 5.962892 7.112290 41 1 0 1.954253 8.676504 2.399704 42 1 0 0.442365 10.846409 -0.968794 43 1 0 -1.578166 11.502482 0.394373 44 1 0 -0.929901 11.080878 4.842126 45 1 0 -0.239436 10.104758 6.147352 46 1 0 -0.487761 6.499155 3.616989 47 1 0 -2.260835 6.514982 3.627514 48 1 0 -1.377743 7.428458 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918421 0.000000 3 F 8.715012 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482516 3.870520 5.596297 2.848118 0.000000 6 N 5.978587 5.174364 6.187656 3.085019 1.352516 7 N 7.666091 5.318594 5.658468 4.507746 2.188592 8 N 2.551342 5.245511 7.415060 2.763651 4.375881 9 N 9.341927 12.661169 13.161492 9.004167 10.140114 10 C 7.255833 5.836446 6.173242 4.069577 2.084640 11 C 6.630221 4.012957 5.261025 3.821442 1.343503 12 C 4.118029 2.996350 5.826105 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994439 5.875237 2.438906 3.849366 15 C 3.697663 3.803872 5.594803 2.960656 5.057231 16 C 1.734487 4.218393 7.165716 2.938476 4.278413 17 C 1.718345 6.333301 9.531197 4.985967 5.954279 18 C 2.539999 6.338482 8.788809 4.082577 5.355817 19 C 8.187284 11.551214 12.265541 7.975715 9.148910 20 C 3.984752 7.620254 9.489289 4.755739 6.054826 21 C 4.699584 8.700388 10.838924 6.071745 7.039260 22 C 6.072197 9.922834 11.636539 6.956087 7.941074 23 C 6.758094 10.190825 11.222226 6.759770 7.983351 24 C 6.291536 9.291913 9.925551 5.608984 7.130494 25 C 4.977338 7.977226 8.987648 4.475259 6.117021 26 C 5.273793 2.369921 3.620821 2.360742 3.012519 27 C 6.427624 3.618378 2.346115 2.654659 3.657124 28 C 7.590384 4.070221 1.346432 4.037484 4.668445 29 C 7.836240 3.613972 2.350146 4.948673 5.138931 30 C 6.924441 2.343768 3.605938 4.797342 4.699973 31 C 5.611079 1.356890 4.059933 3.683567 3.671839 32 H 8.044509 6.910638 6.815146 4.792796 3.126712 33 H 6.809626 3.411772 5.075114 4.314638 2.133282 34 H 4.117652 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278200 6.220955 3.355115 4.117053 36 H 2.453565 7.246588 10.609805 6.048826 6.882591 37 H 4.423284 8.706654 11.363207 6.571870 7.290618 38 H 6.768758 10.780706 12.682220 7.975351 8.786087 39 H 7.115193 9.734052 9.767984 5.796407 7.455912 40 H 4.919355 7.364942 7.983170 3.631328 5.625808 41 H 6.569713 4.507202 2.584488 2.261353 3.778457 42 H 8.867833 4.502923 2.591051 5.991666 6.106265 43 H 7.360815 2.554630 4.506214 5.763784 5.426074 44 H 4.183493 2.295842 6.145160 3.359359 2.073677 45 H 3.538807 3.824920 6.766915 2.721649 2.044321 46 H 4.193410 4.642273 5.468435 2.623604 5.181677 47 H 3.433345 4.387895 6.569898 3.940014 5.961189 48 H 4.592857 3.471648 4.882123 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433774 0.000000 9 N 9.150332 11.239197 7.628151 0.000000 10 C 1.317543 1.358377 5.740583 9.923136 0.000000 11 C 2.200591 1.319582 5.666454 11.312910 2.087823 12 C 2.440103 3.603158 3.364685 10.017007 3.477428 13 C 3.301023 4.419555 2.966892 9.999312 4.296998 14 C 4.615759 5.900849 2.476367 10.045214 5.734270 15 C 5.743691 6.938867 3.180568 10.374869 6.789086 16 C 4.730731 6.443269 1.300711 8.885527 6.000416 17 C 6.070674 8.069037 2.302828 7.749366 7.382762 18 C 5.265949 7.383810 1.381671 6.857002 6.569280 19 C 8.226165 10.372608 6.488060 1.157424 9.084227 20 C 5.639481 7.872990 2.467410 5.383526 6.861168 21 C 6.543142 8.787695 3.729533 4.825834 7.719403 22 C 7.257116 9.502128 4.874450 3.505135 8.325956 23 C 7.175864 9.386567 5.086507 2.591363 8.153988 24 C 6.359800 8.533544 4.254307 3.505570 7.342337 25 C 5.539139 7.738096 2.876186 4.826946 6.655057 26 C 4.021791 4.375264 4.426476 11.336559 4.656873 27 C 4.393904 4.490326 5.187813 11.513533 4.782460 28 C 5.474288 5.062747 6.533740 12.828755 5.625657 29 C 6.164368 5.512893 7.204710 13.912305 6.295220 30 C 5.905900 5.415580 6.681764 13.775874 6.200031 31 C 4.901787 4.864569 5.356422 12.552751 5.428491 32 H 2.098323 2.151024 6.363324 9.627842 1.081073 33 H 3.229524 2.146008 6.160071 12.258436 3.146860 34 H 3.252142 5.042285 1.918616 8.150429 4.395668 35 H 5.092263 6.131159 3.316609 10.936797 6.147740 36 H 6.945720 8.963578 3.345303 7.701514 8.242254 37 H 6.913943 9.108413 4.065498 5.629632 8.113093 38 H 8.084717 10.307685 5.830566 3.487447 9.120594 39 H 6.615082 8.680755 4.894460 3.488268 7.478993 40 H 5.133484 7.230784 2.532489 5.639868 6.228332 41 H 4.189755 4.565188 4.939101 10.715174 4.592499 42 H 7.109637 6.236676 8.277317 14.914512 7.118034 43 H 6.699419 6.080229 7.437635 14.682647 6.964948 44 H 3.266326 3.954844 4.073386 10.943957 4.121132 45 H 2.528041 4.182864 2.756402 9.188522 3.751833 46 H 5.641798 6.970861 3.005484 9.657332 6.672808 47 H 6.642231 7.926489 3.474442 10.554639 7.748799 48 H 6.090219 6.952530 4.187048 11.338850 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544344 1.563211 0.000000 15 C 5.898164 3.918800 2.562605 1.535154 0.000000 16 C 5.462902 2.976890 2.526362 1.506948 2.481668 17 C 7.239475 4.809286 4.825172 3.916769 4.664929 18 C 6.687093 4.391052 4.274785 3.672811 4.350934 19 C 10.359548 8.947372 8.921852 8.919597 9.278001 20 C 7.392656 5.362205 5.284584 4.937098 5.489386 21 C 8.369208 6.395332 6.521598 6.142877 6.775347 22 C 9.241769 7.469150 7.585674 7.340094 7.892957 23 C 9.243451 7.657808 7.619679 7.538487 7.942984 24 C 8.369165 6.821603 6.595826 6.599880 6.886295 25 C 7.401430 5.630750 5.344804 5.240320 5.575404 26 C 3.313427 2.515640 1.525462 2.537342 2.997909 27 C 3.740124 3.584096 2.536407 3.621031 3.662574 28 C 4.397393 4.719195 3.806082 4.763611 4.651694 29 C 4.696389 5.076715 4.348454 5.118536 5.091573 30 C 4.358240 4.386371 3.844265 4.417068 4.633867 31 C 3.668092 3.103796 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221888 6.638352 7.639448 33 H 1.080373 2.860420 3.598932 4.874859 5.922965 34 H 4.404457 2.664628 1.930538 2.481072 3.076177 35 H 4.909196 2.737904 2.163812 1.091708 2.153264 36 H 8.162297 5.770429 5.884713 4.952552 5.661435 37 H 8.609451 6.547575 6.810308 6.305184 7.047558 38 H 10.073420 8.327031 8.544637 8.268865 8.869994 39 H 8.619436 7.278158 6.937784 7.076263 7.229394 40 H 6.861636 5.149924 4.633820 4.619381 4.804993 41 H 4.036897 3.830742 2.733548 3.865121 3.816577 42 H 5.526402 6.123679 5.431264 6.168388 6.054336 43 H 4.998189 5.062707 4.689753 5.088636 5.344597 44 H 2.719632 1.089644 2.184943 2.812689 4.224810 45 H 3.297444 1.089273 2.176717 2.737933 4.183662 46 H 6.080919 4.222872 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884180 4.244414 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933608 3.763208 2.452062 2.418972 25 C 4.161135 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761674 10.287690 6.766976 27 C 4.877199 7.243033 6.561267 10.529270 7.377181 28 C 6.126728 8.530427 7.909936 11.864812 8.754483 29 C 6.576019 8.989373 8.553697 12.909118 9.548792 30 C 5.870219 8.219307 7.962841 12.722174 9.092858 31 C 4.531563 6.861885 6.611889 11.478691 7.764398 32 H 6.787045 7.986858 7.085084 8.883228 7.166544 33 H 5.739707 7.646853 7.230625 11.274881 8.085936 34 H 2.439526 4.188747 3.174149 7.094007 3.779780 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820155 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673056 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022194 2.686915 4.590047 2.148123 41 H 4.899599 7.145156 6.289965 9.773822 6.919525 42 H 7.639157 10.054632 9.629207 13.927029 10.618569 43 H 6.511065 8.775825 8.659597 13.610901 9.864587 44 H 3.387165 5.160333 5.010086 9.858278 6.122570 45 H 2.569928 3.956499 3.547397 8.105384 4.479173 46 H 2.769310 4.791209 4.198038 8.597414 5.102103 47 H 2.685092 4.464676 4.392274 9.448354 5.588345 48 H 3.436944 5.698706 5.407162 10.257757 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031450 9.070355 9.025229 7.924649 6.718113 27 C 8.701727 9.608521 9.365067 8.151024 7.068820 28 C 10.081827 10.989908 10.723914 9.488898 8.429776 29 C 10.838668 11.845703 11.705927 10.526275 9.386620 30 C 10.316418 11.422379 11.444669 10.359962 9.132597 31 C 8.962956 10.091712 10.173521 9.140100 7.882071 32 H 7.934930 8.373575 8.096584 7.338491 6.842643 33 H 9.088300 10.046647 10.107713 9.217923 8.169334 34 H 5.104248 5.995074 5.838667 4.726273 3.538423 35 H 6.797007 8.065400 8.393763 7.543025 6.170855 36 H 2.929265 4.246325 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262981 9.055527 8.680466 7.413510 6.432208 42 H 11.915367 12.911655 12.743480 11.543391 10.425199 43 H 11.040866 12.198908 12.304751 11.266703 10.006845 44 H 7.076358 8.228543 8.539511 7.771676 6.543248 45 H 5.409800 6.502851 6.797637 6.086064 4.904897 46 H 6.455216 7.444990 7.325356 6.172380 4.940671 47 H 6.782780 7.941764 8.097616 7.136098 5.821974 48 H 7.837323 8.942436 8.944955 7.838063 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611893 6.428144 7.187750 7.198981 33 H 3.166883 3.691589 4.096261 4.084707 3.606292 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037543 4.989289 5.046447 4.094396 36 H 7.308994 8.318703 9.600880 10.029837 9.215965 37 H 8.331261 9.142037 10.507927 11.150869 10.504455 38 H 10.045625 10.629553 12.012698 12.838468 12.368658 39 H 8.148547 8.190943 9.476244 10.606173 10.581254 40 H 5.904595 6.138643 7.477518 8.484030 8.322445 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040816 45 H 3.461033 4.488505 5.708020 6.129331 5.423661 46 H 3.319627 3.649007 4.727625 5.433285 5.217087 47 H 4.007773 4.724207 5.633687 5.956779 5.404702 48 H 2.671908 3.194778 3.927230 4.236245 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026270 4.983552 0.000000 35 H 2.828095 7.126640 4.779192 3.483164 0.000000 36 H 7.861198 8.797992 8.573830 5.229437 5.211595 37 H 9.129054 8.396032 9.261341 5.632000 6.806417 38 H 11.022551 9.126312 10.880927 7.017264 8.931435 39 H 9.437235 7.384928 9.494991 5.012489 8.081793 40 H 7.130515 6.481918 7.592215 2.756288 5.633056 41 H 3.363428 5.278308 4.255417 3.182953 4.521410 42 H 3.383810 7.965867 4.849045 6.933383 6.052598 43 H 2.132516 7.984656 4.102603 6.554029 4.562908 44 H 2.800509 5.158917 2.676937 3.644981 2.560717 45 H 4.099161 4.603028 3.783540 2.559558 3.028961 46 H 4.242059 7.415970 6.260359 2.653075 3.060131 47 H 4.428570 8.596698 6.840278 3.880966 2.513987 48 H 3.069163 7.887760 5.750830 3.754143 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814558 10.098924 7.350808 5.456069 42 H 11.091098 12.233119 13.909614 11.582265 9.502343 43 H 9.723644 11.145104 13.113323 11.540811 9.239051 44 H 6.055983 7.086909 9.032298 8.286611 6.107793 45 H 4.864957 5.513102 7.318616 6.655925 4.598911 46 H 5.798738 6.885345 8.468921 6.399681 4.061960 47 H 5.351620 6.963097 8.869827 7.555814 5.164762 48 H 6.691862 8.110824 9.929624 8.105709 5.719949 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975356 4.514477 0.000000 45 H 4.571328 7.187102 6.069810 1.770076 0.000000 46 H 3.490855 6.386952 6.050415 4.763259 4.411890 47 H 4.893533 6.869833 5.982842 4.908572 4.829299 48 H 3.558064 5.131261 4.544445 4.417574 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451854710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000021 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000022 0.000015 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1982 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 -0.000000087 0.000000628 0.000000222 2 9 0.000000362 0.000001133 0.000000696 3 9 -0.000000432 0.000000396 -0.000000068 4 8 -0.000000182 -0.000000138 -0.000000088 5 7 0.000000745 -0.000000163 0.000000349 6 7 0.000000771 -0.000000647 0.000000199 7 7 0.000001048 -0.000000599 0.000000400 8 7 -0.000000174 0.000000155 -0.000000028 9 7 -0.000000512 -0.000002108 -0.000001221 10 6 0.000000943 -0.000000771 0.000000276 11 6 0.000000986 -0.000000032 0.000000545 12 6 0.000000496 0.000000161 0.000000429 13 6 0.000000067 0.000000317 0.000000176 14 6 -0.000000184 0.000000683 0.000000137 15 6 -0.000000696 0.000000839 -0.000000062 16 6 -0.000000167 0.000000438 0.000000105 17 6 -0.000000050 0.000000306 0.000000090 18 6 -0.000000139 -0.000000082 -0.000000190 19 6 -0.000000253 -0.000001913 -0.000000814 20 6 -0.000000217 -0.000000500 -0.000000327 21 6 -0.000000122 -0.000000730 -0.000000375 22 6 -0.000000211 -0.000001037 -0.000000509 23 6 -0.000000375 -0.000001338 -0.000000829 24 6 -0.000000498 -0.000001208 -0.000000867 25 6 -0.000000459 -0.000000697 -0.000000577 26 6 0.000000025 0.000000551 0.000000251 27 6 -0.000000178 0.000000360 0.000000022 28 6 -0.000000178 0.000000563 0.000000073 29 6 -0.000000064 0.000000961 0.000000364 30 6 0.000000140 0.000001148 0.000000556 31 6 0.000000124 0.000000970 0.000000487 32 1 0.000001032 -0.000001171 0.000000163 33 1 0.000000965 0.000000185 0.000000667 34 1 -0.000000143 -0.000000073 -0.000000154 35 1 -0.000000001 0.000001047 0.000000401 36 1 -0.000000025 0.000000277 0.000000086 37 1 0.000000107 -0.000000490 -0.000000151 38 1 -0.000000008 -0.000001235 -0.000000498 39 1 -0.000000648 -0.000001404 -0.000000961 40 1 -0.000000564 -0.000000657 -0.000000584 41 1 -0.000000312 0.000000069 -0.000000161 42 1 -0.000000084 0.000001110 0.000000402 43 1 0.000000272 0.000001455 0.000000760 44 1 0.000000650 0.000000467 0.000000554 45 1 0.000000536 0.000000082 0.000000362 46 1 -0.000000818 0.000000566 -0.000000265 47 1 -0.000000811 0.000001077 -0.000000052 48 1 -0.000000681 0.000001047 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 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 0.000000177 RMS 0.000000032 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= -2.27D-11 DEPred=-2.21D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.93562534D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -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 0.000086 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.785693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926418 6.673973 2 9 0 -1.988318 10.819630 2.821642 3 9 0 2.368678 9.374717 -0.053931 4 8 0 1.084354 8.418103 4.470989 5 7 0 1.125709 11.198072 5.088920 6 7 0 2.144363 10.918922 5.933739 7 7 0 2.700522 12.625093 4.565936 8 7 0 -0.492539 7.381481 6.490038 9 7 0 3.769657 4.254636 11.989603 10 6 0 3.060453 11.797925 5.581530 11 6 0 1.478430 12.214587 4.284379 12 6 0 -0.101715 10.427977 5.116299 13 6 0 -0.055008 9.191331 4.180184 14 6 0 -1.351366 8.339599 4.374186 15 6 0 -1.369583 7.118402 3.444109 16 6 0 -1.478642 7.879723 5.803594 17 6 0 -2.193968 7.228422 8.034294 18 6 0 -0.874671 7.012492 7.765513 19 6 0 2.985525 4.722317 11.278236 20 6 0 0.120903 6.429462 8.682173 21 6 0 -0.114485 6.371059 10.060126 22 6 0 0.818265 5.809762 10.914035 23 6 0 2.013891 5.301545 10.396984 24 6 0 2.264324 5.361428 9.023459 25 6 0 1.322303 5.921902 8.177767 26 6 0 0.070368 9.649149 2.730454 27 6 0 1.179529 9.294245 1.966887 28 6 0 1.284286 9.733448 0.659011 29 6 0 0.321843 10.524099 0.058199 30 6 0 -0.789951 10.885381 0.808475 31 6 0 -0.892051 10.445707 2.114867 32 1 0 4.019570 11.849426 6.077676 33 1 0 0.822145 12.620288 3.528138 34 1 0 0.911352 7.972156 5.323307 35 1 0 -2.207663 8.975394 4.141064 36 1 0 -2.744246 7.002562 8.934887 37 1 0 -1.027539 6.781810 10.475315 38 1 0 0.628952 5.770611 11.980288 39 1 0 3.191505 4.967145 8.624178 40 1 0 1.510952 5.962912 7.112292 41 1 0 1.954247 8.676496 2.399701 42 1 0 0.442367 10.846420 -0.968789 43 1 0 -1.578160 11.502498 0.394381 44 1 0 -0.929892 11.080877 4.842129 45 1 0 -0.239434 10.104750 6.147353 46 1 0 -0.487786 6.499157 3.616970 47 1 0 -2.260860 6.514997 3.627504 48 1 0 -1.377767 7.428475 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918436 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482541 3.870521 5.596295 2.848118 0.000000 6 N 5.978610 5.174365 6.187656 3.085021 1.352516 7 N 7.666117 5.318597 5.658466 4.507746 2.188592 8 N 2.551342 5.245507 7.415058 2.763645 4.375868 9 N 9.341927 12.661157 13.161485 9.004158 10.140078 10 C 7.255856 5.836448 6.173242 4.069579 2.084640 11 C 6.630248 4.012960 5.261021 3.821441 1.343503 12 C 4.118054 2.996350 5.826104 2.421318 1.449264 13 C 4.045256 2.869612 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875238 2.438906 3.849365 15 C 3.697647 3.803864 5.594805 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278416 17 C 1.718345 6.333310 9.531197 4.985968 5.954293 18 C 2.539999 6.338483 8.788807 4.082574 5.355814 19 C 8.187285 11.551204 12.265535 7.975707 9.148877 20 C 3.984752 7.620250 9.489286 4.755734 6.054812 21 C 4.699585 8.700384 10.838922 6.071743 7.039249 22 C 6.072198 9.922827 11.636536 6.956083 7.941056 23 C 6.758095 10.190816 11.222220 6.759762 7.983322 24 C 6.291536 9.291903 9.925543 5.608974 7.130460 25 C 4.977338 7.977219 8.987641 4.475248 6.116992 26 C 5.273800 2.369921 3.620821 2.360742 3.012519 27 C 6.427628 3.618378 2.346115 2.654658 3.657123 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836246 3.613973 2.350146 4.948672 5.138930 30 C 6.924450 2.343768 3.605938 4.797342 4.699973 31 C 5.611090 1.356890 4.059933 3.683567 3.671839 32 H 8.044531 6.910640 6.815147 4.792798 3.126712 33 H 6.809654 3.411775 5.075107 4.314636 2.133282 34 H 4.117655 4.772266 5.745056 0.977366 3.241515 35 H 2.847757 2.278199 6.220959 3.355115 4.117049 36 H 2.453565 7.246599 10.609805 6.048828 6.882610 37 H 4.423284 8.706652 11.363208 6.571870 7.290617 38 H 6.768759 10.780699 12.682218 7.975348 8.786071 39 H 7.115193 9.734041 9.767974 5.796393 7.455871 40 H 4.919355 7.364935 7.983162 3.631313 5.625775 41 H 6.569715 4.507202 2.584488 2.261353 3.778455 42 H 8.867839 4.502923 2.591051 5.991665 6.106264 43 H 7.360826 2.554630 4.506214 5.763783 5.426074 44 H 4.183524 2.295840 6.145156 3.359359 2.073677 45 H 3.538835 3.824919 6.766914 2.721652 2.044321 46 H 4.193394 4.642265 5.468433 2.623609 5.181680 47 H 3.433319 4.387887 6.569900 3.940017 5.961190 48 H 4.592842 3.471637 4.882127 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447045 6.433760 0.000000 9 N 9.150288 11.239147 7.628151 0.000000 10 C 1.317543 1.358377 5.740568 9.923083 0.000000 11 C 2.200591 1.319582 5.666442 11.312869 2.087823 12 C 2.440103 3.603158 3.364675 10.016984 3.477428 13 C 3.301024 4.419555 2.966886 9.999302 4.296999 14 C 4.615759 5.900849 2.476368 10.045216 5.734270 15 C 5.743695 6.938868 3.180582 10.374893 6.789089 16 C 4.730733 6.443271 1.300711 8.885527 6.000418 17 C 6.070687 8.069052 2.302828 7.749367 7.382775 18 C 5.265943 7.383805 1.381671 6.857002 6.569274 19 C 8.226124 10.372563 6.488060 1.157424 9.084179 20 C 5.639462 7.872972 2.467410 5.383526 6.861148 21 C 6.543128 8.787681 3.729532 4.825835 7.719388 22 C 7.257093 9.502104 4.874450 3.505135 8.325930 23 C 7.175828 9.386529 5.086507 2.591364 8.153947 24 C 6.359757 8.533500 4.254308 3.505570 7.342289 25 C 5.539102 7.738060 2.876187 4.826946 6.655018 26 C 4.021792 4.375265 4.426472 11.336549 4.656875 27 C 4.393905 4.490325 5.187810 11.513525 4.782461 28 C 5.474289 5.062745 6.533737 12.828747 5.625658 29 C 6.164369 5.512892 7.204708 13.912296 6.295221 30 C 5.905900 5.415580 6.681761 13.775864 6.200033 31 C 4.901788 4.864570 5.356418 12.552740 5.428493 32 H 2.098323 2.151024 6.363309 9.627781 1.081073 33 H 3.229524 2.146008 6.160061 12.258399 3.146860 34 H 3.252134 5.042277 1.918611 8.150421 4.395660 35 H 5.092260 6.131157 3.316608 10.936794 6.147737 36 H 6.945737 8.963598 3.345303 7.701514 8.242273 37 H 6.913940 9.108411 4.065497 5.629632 8.113090 38 H 8.084697 10.307664 5.830565 3.487448 9.120572 39 H 6.615030 8.680700 4.894461 3.488268 7.478933 40 H 5.133443 7.230744 2.532492 5.639868 6.228288 41 H 4.189756 4.565186 4.939097 10.715166 4.592500 42 H 7.109637 6.236675 8.277315 14.914503 7.118034 43 H 6.699419 6.080230 7.437633 14.682636 6.964949 44 H 3.266325 3.954844 4.073378 10.943935 4.121132 45 H 2.528041 4.182864 2.756390 9.188499 3.751833 46 H 5.641804 6.970863 3.005501 9.657363 6.672814 47 H 6.642234 7.926490 3.474458 10.554670 7.748802 48 H 6.090222 6.952530 4.187059 11.338874 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898164 3.918800 2.562606 1.535154 0.000000 16 C 5.462906 2.976895 2.526363 1.506948 2.481667 17 C 7.239490 4.809301 4.825176 3.916770 4.664924 18 C 6.687090 4.391051 4.274783 3.672812 4.350941 19 C 10.359512 8.947350 8.921842 8.919599 9.278024 20 C 7.392641 5.362196 5.284579 4.937100 5.489399 21 C 8.369197 6.395325 6.521595 6.142877 6.775358 22 C 9.241750 7.469137 7.585668 7.340095 7.892972 23 C 9.243420 7.657789 7.619671 7.538489 7.943005 24 C 8.369128 6.821581 6.595815 6.599883 6.886319 25 C 7.401401 5.630731 5.344794 5.240323 5.575426 26 C 3.313426 2.515640 1.525462 2.537342 2.997907 27 C 3.740122 3.584095 2.536407 3.621032 3.662574 28 C 4.397390 4.719193 3.806082 4.763612 4.651694 29 C 4.696387 5.076713 4.348454 5.118536 5.091569 30 C 4.358240 4.386370 3.844265 4.417068 4.633862 31 C 3.668092 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221890 6.638352 7.639452 33 H 1.080373 2.860420 3.598931 4.874859 5.922962 34 H 4.404449 2.664623 1.930537 2.481076 3.076190 35 H 4.909194 2.737900 2.163811 1.091708 2.153264 36 H 8.162318 5.770447 5.884719 4.952552 5.661427 37 H 8.609450 6.547575 6.810307 6.305184 7.047563 38 H 10.073403 8.327021 8.544633 8.268866 8.870007 39 H 8.619391 7.278132 6.937772 7.076266 7.229422 40 H 6.861603 5.149902 4.633808 4.619386 4.805019 41 H 4.036893 3.830741 2.733548 3.865122 3.816581 42 H 5.526399 6.123677 5.431264 6.168388 6.054333 43 H 4.998189 5.062706 4.689753 5.088636 5.344590 44 H 2.719632 1.089644 2.184943 2.812689 4.224807 45 H 3.297445 1.089273 2.176718 2.737932 4.183664 46 H 6.080920 4.222875 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433939 2.792163 24 C 5.542485 4.933607 3.763208 2.452063 2.418972 25 C 4.161136 3.753896 2.487174 3.717287 1.398358 26 C 3.869689 6.254427 5.761673 10.287681 6.766971 27 C 4.877199 7.243034 6.561265 10.529263 7.377177 28 C 6.126728 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989376 8.553696 12.909110 9.548789 30 C 5.870221 8.219312 7.962841 12.722165 9.092855 31 C 4.531564 6.861890 6.611889 11.478681 7.764394 32 H 6.787047 7.986870 7.085077 8.883173 7.166521 33 H 5.739711 7.646869 7.230623 11.274848 8.085923 34 H 2.439527 4.188748 3.174146 7.093999 3.779775 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673056 3.401435 39 H 6.184583 5.870660 4.631904 2.673274 3.401518 40 H 3.784775 4.022193 2.686915 4.590047 2.148123 41 H 4.899598 7.145156 6.289962 9.773815 6.919521 42 H 7.639158 10.054635 9.629207 13.927021 10.618565 43 H 6.511067 8.775832 8.659598 13.610891 9.864584 44 H 3.387172 5.160351 5.010088 9.858258 6.122563 45 H 2.569933 3.956516 3.547397 8.105362 4.479163 46 H 2.769311 4.791204 4.198047 8.597444 5.102121 47 H 2.685091 4.464667 4.392282 9.448384 5.588363 48 H 3.436944 5.698701 5.407168 10.257780 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031447 9.070349 9.025221 7.924640 6.718105 27 C 8.701725 9.608517 9.365060 8.151015 7.068813 28 C 10.081824 10.989904 10.723907 9.488890 8.429769 29 C 10.838666 11.845699 11.705920 10.526267 9.386614 30 C 10.316415 11.422374 11.444661 10.359953 9.132591 31 C 8.962953 10.091706 10.173513 9.140090 7.882064 32 H 7.934913 8.373546 8.096537 7.338437 6.842600 33 H 9.088291 10.046629 10.107686 9.217890 8.169308 34 H 5.104244 5.995069 5.838660 4.726263 3.538412 35 H 6.797003 8.065396 8.393761 7.543024 6.170855 36 H 2.929266 4.246326 5.260329 5.271332 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262979 9.055523 8.680460 7.413502 6.432200 42 H 11.915365 12.911651 12.743473 11.543383 10.425193 43 H 11.040862 12.198902 12.304743 11.266695 10.006839 44 H 7.076353 8.228533 8.539494 7.771656 6.543232 45 H 5.409793 6.502838 6.797618 6.086041 4.904877 46 H 6.455232 7.445011 7.325384 6.172411 4.940700 47 H 6.782793 7.941783 8.097643 7.136130 5.822003 48 H 7.837333 8.942450 8.944975 7.838087 6.554926 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625061 5.611895 6.428146 7.187752 7.198983 33 H 3.166881 3.691584 4.096255 4.084702 3.606289 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989293 5.046451 4.094399 36 H 7.308999 8.318705 9.600882 10.029841 9.215972 37 H 8.331261 9.142036 10.507926 11.150868 10.504454 38 H 10.045621 10.629550 12.012695 12.838464 12.368653 39 H 8.148536 8.190932 9.476233 10.606163 10.581244 40 H 5.904585 6.138633 7.477510 8.484022 8.322438 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988575 4.921039 4.976226 4.040813 45 H 3.461033 4.488505 5.708019 6.129330 5.423659 46 H 3.319623 3.649004 4.727621 5.433278 5.217079 47 H 4.007772 4.724209 5.633688 5.956777 5.404698 48 H 2.671906 3.194781 3.927231 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026263 4.983546 0.000000 35 H 2.828097 7.126637 4.779191 3.483165 0.000000 36 H 7.861206 8.798009 8.573852 5.229438 5.211596 37 H 9.129052 8.396028 9.261341 5.631999 6.806412 38 H 11.022546 9.126287 10.880912 7.017260 8.931431 39 H 9.437224 7.384860 9.494951 5.012478 8.081793 40 H 7.130507 6.481870 7.592185 2.756274 5.633058 41 H 3.363428 5.278309 4.255411 3.182954 4.521413 42 H 3.383810 7.965869 4.849040 6.933384 6.052602 43 H 2.132515 7.984658 4.102602 6.554029 4.562911 44 H 2.800506 5.158916 2.676937 3.644978 2.560712 45 H 4.099160 4.603028 3.783540 2.559555 3.028955 46 H 4.242052 7.415977 6.260356 2.653093 3.060131 47 H 4.428565 8.596702 6.840276 3.880978 2.513987 48 H 3.069155 7.887765 5.750824 3.754156 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708570 2.455897 0.000000 39 H 6.282722 4.951772 4.298338 0.000000 40 H 4.744411 4.292371 4.950988 2.470143 0.000000 41 H 8.221104 8.814558 10.098922 7.350796 5.456058 42 H 11.091102 12.233119 13.909610 11.582256 9.502336 43 H 9.723653 11.145102 13.113318 11.540801 9.239045 44 H 6.056006 7.086911 9.032289 8.286587 6.107776 45 H 4.864977 5.513102 7.318605 6.655898 4.598889 46 H 5.798730 6.885355 8.468941 6.399716 4.061993 47 H 5.351607 6.963102 8.869844 7.555851 5.164796 48 H 6.691855 8.110828 9.929636 8.105737 5.719974 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975352 4.514474 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490856 6.386945 6.050407 4.763259 4.411896 47 H 4.893537 6.869830 5.982836 4.908569 4.829300 48 H 3.558072 5.131257 4.544435 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455275990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000030 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1102 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3041 2477. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000103 0.000000839 0.000000343 2 9 0.000000333 0.000001129 0.000000649 3 9 -0.000000388 0.000000396 -0.000000099 4 8 -0.000000152 -0.000000009 -0.000000125 5 7 0.000000697 -0.000000191 0.000000331 6 7 0.000000775 -0.000000572 0.000000235 7 7 0.000001065 -0.000000475 0.000000484 8 7 -0.000000203 -0.000000102 -0.000000271 9 7 -0.000000427 -0.000002239 -0.000001107 10 6 0.000000973 -0.000000837 0.000000264 11 6 0.000000937 -0.000000148 0.000000508 12 6 0.000000525 0.000000180 0.000000383 13 6 0.000000075 0.000000304 0.000000156 14 6 -0.000000234 0.000000575 0.000000182 15 6 -0.000000658 0.000000872 -0.000000059 16 6 -0.000000241 0.000000578 0.000000061 17 6 -0.000000108 0.000000380 0.000000083 18 6 -0.000000237 -0.000000076 0.000000002 19 6 -0.000000616 -0.000001632 -0.000001202 20 6 -0.000000217 -0.000000499 -0.000000339 21 6 -0.000000037 -0.000000634 -0.000000263 22 6 -0.000000029 -0.000001159 -0.000000591 23 6 -0.000000324 -0.000001410 -0.000000703 24 6 -0.000000516 -0.000001224 -0.000000672 25 6 -0.000000362 -0.000000841 -0.000000575 26 6 0.000000025 0.000000600 0.000000213 27 6 -0.000000199 0.000000406 0.000000059 28 6 -0.000000221 0.000000573 0.000000135 29 6 -0.000000072 0.000000965 0.000000347 30 6 0.000000112 0.000001136 0.000000534 31 6 0.000000209 0.000000927 0.000000502 32 1 0.000001036 -0.000001175 0.000000154 33 1 0.000000963 0.000000195 0.000000664 34 1 -0.000000165 -0.000000157 -0.000000135 35 1 0.000000002 0.000000941 0.000000404 36 1 -0.000000020 0.000000300 0.000000113 37 1 0.000000082 -0.000000460 -0.000000140 38 1 -0.000000039 -0.000001217 -0.000000545 39 1 -0.000000694 -0.000001416 -0.000000985 40 1 -0.000000547 -0.000000642 -0.000000622 41 1 -0.000000318 0.000000093 -0.000000161 42 1 -0.000000091 0.000001100 0.000000389 43 1 0.000000247 0.000001434 0.000000739 44 1 0.000000670 0.000000458 0.000000601 45 1 0.000000540 0.000000065 0.000000360 46 1 -0.000000793 0.000000564 -0.000000257 47 1 -0.000000781 0.000001082 -0.000000051 48 1 -0.000000677 0.000001023 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 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 0.000000509 RMS 0.000000090 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= -8.19D-12 DEPred=-8.79D-12 R= 9.32D-01 Trust test= 9.32D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.06653525D-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= 2.88362059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000364 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-7.359727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978175 7.926522 6.674013 2 9 0 -1.988331 10.819587 2.821611 3 9 0 2.368720 9.374731 -0.053906 4 8 0 1.084371 8.418137 4.471012 5 7 0 1.125670 11.198119 5.088908 6 7 0 2.144329 10.918998 5.933730 7 7 0 2.700448 12.625179 4.565923 8 7 0 -0.492532 7.381469 6.490040 9 7 0 3.769617 4.254487 11.989561 10 6 0 3.060398 11.798023 5.581520 11 6 0 1.478367 12.214641 4.284365 12 6 0 -0.101737 10.427997 5.116290 13 6 0 -0.055002 9.191343 4.180189 14 6 0 -1.351347 8.339590 4.374190 15 6 0 -1.369531 7.118377 3.444134 16 6 0 -1.478627 7.879741 5.803606 17 6 0 -2.193938 7.228518 8.034333 18 6 0 -0.874656 7.012522 7.765530 19 6 0 2.985495 4.722201 11.278204 20 6 0 0.120909 6.429458 8.682179 21 6 0 -0.114446 6.371103 10.060139 22 6 0 0.818293 5.809771 10.914036 23 6 0 2.013874 5.301468 10.396965 24 6 0 2.264274 5.361302 9.023432 25 6 0 1.322264 5.921813 8.177752 26 6 0 0.070379 9.649147 2.730455 27 6 0 1.179554 9.294257 1.966902 28 6 0 1.284315 9.733447 0.659022 29 6 0 0.321859 10.524070 0.058191 30 6 0 -0.789948 10.885338 0.808453 31 6 0 -0.892050 10.445678 2.114849 32 1 0 4.019513 11.849550 6.077667 33 1 0 0.822073 12.620324 3.528121 34 1 0 0.911364 7.972177 5.323322 35 1 0 -2.207652 8.975367 4.141048 36 1 0 -2.744209 7.002698 8.934941 37 1 0 -1.027464 6.781920 10.475342 38 1 0 0.629007 5.770657 11.980295 39 1 0 3.191419 4.966953 8.624135 40 1 0 1.510886 5.962787 7.112271 41 1 0 1.954281 8.676529 2.399730 42 1 0 0.442386 10.846382 -0.968799 43 1 0 -1.578166 11.502434 0.394345 44 1 0 -0.929927 11.080877 4.842110 45 1 0 -0.239452 10.104778 6.147348 46 1 0 -0.487726 6.499150 3.617016 47 1 0 -2.260800 6.514960 3.627528 48 1 0 -1.377708 7.428433 2.397916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918396 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647491 4.234263 4.799949 0.000000 5 N 5.482467 3.870520 5.596289 2.848122 0.000000 6 N 5.978543 5.174364 6.187641 3.085022 1.352516 7 N 7.666040 5.318593 5.658469 4.507761 2.188592 8 N 2.551342 5.245517 7.415059 2.763653 4.375908 9 N 9.341926 12.661193 13.161478 9.004171 10.140192 10 C 7.255785 5.836446 6.173232 4.069588 2.084640 11 C 6.630169 4.012956 5.261028 3.821455 1.343503 12 C 4.117981 2.996353 5.826102 2.421317 1.449264 13 C 4.045228 2.869613 4.882174 1.407336 2.499381 14 C 2.847170 2.994434 5.875241 2.438907 3.849367 15 C 3.697695 3.803867 5.594814 2.960657 5.057233 16 C 1.734486 4.218387 7.165719 2.938474 4.278410 17 C 1.718345 6.333288 9.531196 4.985956 5.954248 18 C 2.539999 6.338482 8.788806 4.082571 5.355822 19 C 8.187284 11.551236 12.265528 7.975719 9.148982 20 C 3.984752 7.620261 9.489282 4.755736 6.054855 21 C 4.699587 8.700388 10.838903 6.071726 7.039255 22 C 6.072199 9.922840 11.636517 6.956072 7.941089 23 C 6.758094 10.190843 11.222214 6.759772 7.983412 24 C 6.291533 9.291938 9.925553 5.609005 7.130592 25 C 4.977335 7.977247 8.987653 4.475282 6.117108 26 C 5.273781 2.369921 3.620821 2.360742 3.012516 27 C 6.427620 3.618378 2.346115 2.654659 3.657118 28 C 7.590382 4.070221 1.346432 4.037485 4.668438 29 C 7.836235 3.613972 2.350146 4.948673 5.138926 30 C 6.924429 2.343768 3.605938 4.797342 4.699970 31 C 5.611063 1.356890 4.059933 3.683567 3.671837 32 H 8.044464 6.910637 6.815133 4.792806 3.126712 33 H 6.809573 3.411770 5.075127 4.314652 2.133282 34 H 4.117640 4.772268 5.745053 0.977366 3.241540 35 H 2.847752 2.278193 6.220958 3.355115 4.117051 36 H 2.453566 7.246571 10.609805 6.048814 6.882550 37 H 4.423290 8.706643 11.363178 6.571836 7.290575 38 H 6.768762 10.780707 12.682191 7.975327 8.786082 39 H 7.115189 9.734086 9.767996 5.796444 7.456044 40 H 4.919348 7.364970 7.983191 3.631378 5.625930 41 H 6.569713 4.507202 2.584488 2.261354 3.778451 42 H 8.867829 4.502923 2.591051 5.991666 6.106260 43 H 7.360801 2.554630 4.506213 5.763784 5.426072 44 H 4.183436 2.295846 6.145159 3.359359 2.073677 45 H 3.538754 3.824925 6.766911 2.721648 2.044321 46 H 4.193442 4.642269 5.468448 2.623606 5.181681 47 H 3.433395 4.387888 6.569910 3.940015 5.961190 48 H 4.592885 3.471643 4.882134 3.367354 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447092 6.433805 0.000000 9 N 9.150429 11.239306 7.628149 0.000000 10 C 1.317543 1.358377 5.740616 9.923251 0.000000 11 C 2.200591 1.319582 5.666481 11.312998 2.087823 12 C 2.440103 3.603158 3.364706 10.017058 3.477428 13 C 3.301023 4.419561 2.966899 9.999327 4.297002 14 C 4.615762 5.900853 2.476364 10.045208 5.734274 15 C 5.743693 6.938876 3.180548 10.374827 6.789092 16 C 4.730732 6.443268 1.300711 8.885526 6.000417 17 C 6.070646 8.069004 2.302828 7.749366 7.382731 18 C 5.265958 7.383818 1.381671 6.857002 6.569290 19 C 8.226255 10.372706 6.488058 1.157424 9.084332 20 C 5.639519 7.873026 2.467409 5.383526 6.861208 21 C 6.543139 8.787690 3.729530 4.825835 7.719400 22 C 7.257136 9.502149 4.874448 3.505135 8.325979 23 C 7.175941 9.386649 5.086505 2.591363 8.154076 24 C 6.359924 8.533671 4.254307 3.505569 7.342476 25 C 5.539249 7.738204 2.876187 4.826945 6.655177 26 C 4.021786 4.375268 4.426479 11.336567 4.656872 27 C 4.393893 4.490330 5.187814 11.513531 4.782456 28 C 5.474276 5.062748 6.533740 12.828750 5.625649 29 C 6.164358 5.512892 7.204711 13.912307 6.295213 30 C 5.905894 5.415579 6.681766 13.775885 6.200027 31 C 4.901783 4.864569 5.356425 12.552765 5.428489 32 H 2.098323 2.151024 6.363360 9.627975 1.081073 33 H 3.229524 2.146008 6.160094 12.258516 3.146860 34 H 3.252162 5.042311 1.918617 8.150433 4.395693 35 H 5.092264 6.131158 3.316612 10.936801 6.147740 36 H 6.945680 8.963531 3.345303 7.701513 8.242211 37 H 6.913894 9.108361 4.065494 5.629633 8.113039 38 H 8.084712 10.307679 5.830563 3.487448 9.120589 39 H 6.615249 8.680931 4.894461 3.488267 7.479184 40 H 5.133637 7.230934 2.532491 5.639868 6.228496 41 H 4.189742 4.565194 4.939100 10.715165 4.592495 42 H 7.109626 6.236674 8.277317 14.914511 7.118025 43 H 6.699414 6.080226 7.437637 14.682661 6.964943 44 H 3.266326 3.954841 4.073402 10.944010 4.121131 45 H 2.528042 4.182862 2.756429 9.188580 3.751833 46 H 5.641802 6.970875 3.005457 9.657276 6.672819 47 H 6.642234 7.926496 3.474418 10.554585 7.748806 48 H 6.090219 6.952537 4.187030 11.338807 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799101 2.544343 1.563212 0.000000 15 C 5.898171 3.918800 2.562606 1.535153 0.000000 16 C 5.462899 2.976884 2.526359 1.506947 2.481669 17 C 7.239442 4.809257 4.825159 3.916770 4.664944 18 C 6.687097 4.391053 4.274782 3.672809 4.350927 19 C 10.359628 8.947419 8.921865 8.919592 9.277962 20 C 7.392686 5.362224 5.284588 4.937095 5.489365 21 C 8.369203 6.395326 6.521587 6.142872 6.775336 22 C 9.241786 7.469159 7.585669 7.340089 7.892938 23 C 9.243517 7.657848 7.619690 7.538482 7.942949 24 C 8.369269 6.821669 6.595852 6.599876 6.886249 25 C 7.401521 5.630810 5.344829 5.240317 5.575362 26 C 3.313432 2.515640 1.525462 2.537343 2.997912 27 C 3.740130 3.584093 2.536407 3.621035 3.662582 28 C 4.397396 4.719192 3.806082 4.763615 4.651702 29 C 4.696390 5.076714 4.348454 5.118537 5.091577 30 C 4.358241 4.386372 3.844265 4.417068 4.633867 31 C 3.668093 3.103797 2.557271 3.122688 3.614680 32 H 3.131557 4.464276 5.221892 6.638357 7.639456 33 H 1.080373 2.860420 3.598939 4.874861 5.922972 34 H 4.404479 2.664637 1.930539 2.481069 3.076167 35 H 4.909193 2.737903 2.163812 1.091708 2.153264 36 H 8.162252 5.770392 5.884698 4.952553 5.661455 37 H 8.609405 6.547541 6.810283 6.305180 7.047560 38 H 10.073415 8.327027 8.544625 8.268860 8.869980 39 H 8.619579 7.278246 6.937822 7.076259 7.229337 40 H 6.861763 5.150009 4.633862 4.619378 4.804937 41 H 4.036903 3.830738 2.733548 3.865126 3.816588 42 H 5.526402 6.123678 5.431264 6.168389 6.054341 43 H 4.998188 5.062709 4.689753 5.088634 5.344595 44 H 2.719629 1.089644 2.184942 2.812684 4.224806 45 H 3.297443 1.089273 2.176718 2.737935 4.183662 46 H 6.080930 4.222872 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171148 1.091836 48 H 5.884186 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533124 1.473553 4.226102 0.000000 21 C 4.717526 3.027100 2.500914 3.716477 1.399133 22 C 5.973033 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933605 3.763207 2.452062 2.418972 25 C 4.161134 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254415 5.761672 10.287698 6.766976 27 C 4.877200 7.243028 6.561264 10.529268 7.377178 28 C 6.126729 8.530423 7.909933 11.864807 8.754479 29 C 6.576018 8.989368 8.553694 12.909118 9.548790 30 C 5.870217 8.219299 7.962839 12.722183 9.092859 31 C 4.531559 6.861875 6.611887 11.478703 7.764401 32 H 6.787049 7.986829 7.085097 8.883348 7.166588 33 H 5.739702 7.646819 7.230627 11.274952 8.085961 34 H 2.439523 4.188736 3.174143 7.094011 3.779777 35 H 2.120371 4.267240 4.332033 9.797817 5.703132 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742013 2.723896 4.581580 2.158338 38 H 6.858706 5.066062 4.644080 2.673057 3.401434 39 H 6.184581 5.870657 4.631903 2.673274 3.401518 40 H 3.784772 4.022187 2.686913 4.590047 2.148122 41 H 4.899602 7.145153 6.289961 9.773813 6.919519 42 H 7.639157 10.054628 9.629205 13.927027 10.618566 43 H 6.511061 8.775816 8.659596 13.610913 9.864590 44 H 3.387155 5.160298 5.010084 9.858326 6.122587 45 H 2.569923 3.956464 3.547400 8.105438 4.479197 46 H 2.769311 4.791224 4.198027 8.597361 5.102074 47 H 2.685095 4.464702 4.392268 9.448304 5.588322 48 H 3.436945 5.698719 5.407155 10.257717 6.537260 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031439 9.070347 9.025235 7.924667 6.718130 27 C 8.701710 9.608505 9.365064 8.151035 7.068833 28 C 10.081810 10.989892 10.723909 9.488905 8.429786 29 C 10.838656 11.845693 11.705927 10.526286 9.386631 30 C 10.316410 11.422375 11.444675 10.359978 9.132611 31 C 8.962949 10.091710 10.173531 9.140119 7.882089 32 H 7.934928 8.373601 8.096684 7.338648 6.842775 33 H 9.088294 10.046661 10.107772 9.218014 8.169413 34 H 5.104229 5.995060 5.838669 4.726293 3.538445 35 H 6.797010 8.065403 8.393766 7.543028 6.170857 36 H 2.929272 4.246330 5.260328 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262959 9.055506 8.680458 7.413519 6.432219 42 H 11.915354 12.911643 12.743478 11.543399 10.425208 43 H 11.040861 12.198907 12.304761 11.266720 10.006860 44 H 7.076355 8.228555 8.539551 7.771738 6.543302 45 H 5.409796 6.502864 6.797685 6.086138 4.904966 46 H 6.455197 7.444960 7.325308 6.172320 4.940616 47 H 6.782774 7.941745 8.097572 7.136035 5.821916 48 H 7.837311 8.942416 8.944920 7.838018 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625056 5.611887 6.428135 7.187741 7.198975 33 H 3.166892 3.691601 4.096273 4.084716 3.606298 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037545 4.989291 5.046447 4.094394 36 H 7.308984 8.318697 9.600876 10.029831 9.215955 37 H 8.331238 9.142009 10.507900 11.150847 10.504437 38 H 10.045611 10.629530 12.012675 12.838451 12.368648 39 H 8.148577 8.190966 9.476262 10.606192 10.581279 40 H 5.904627 6.138672 7.477541 8.484051 8.322468 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921042 4.976232 4.040819 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319631 3.649017 4.727635 5.433290 5.217089 47 H 4.007776 4.724215 5.633695 5.956783 5.404701 48 H 2.671911 3.194787 3.927238 4.236249 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465156 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026296 4.983572 0.000000 35 H 2.828092 7.126641 4.779187 3.483163 0.000000 36 H 7.861186 8.797949 8.573785 5.229425 5.211595 37 H 9.129036 8.395974 9.261297 5.631969 6.806419 38 H 11.022543 9.126307 10.880922 7.017243 8.931439 39 H 9.437264 7.385146 9.495117 5.012523 8.081796 40 H 7.130542 6.482097 7.592324 2.756340 5.633057 41 H 3.363428 5.278302 4.255430 3.182952 4.521414 42 H 3.383810 7.965856 4.849054 6.933382 6.052598 43 H 2.132515 7.984651 4.102606 6.554029 4.562905 44 H 2.800512 5.158916 2.676933 3.644987 2.560711 45 H 4.099163 4.603027 3.783537 2.559567 3.028964 46 H 4.242059 7.415981 6.260371 2.653062 3.060131 47 H 4.428568 8.596706 6.840282 3.880956 2.513987 48 H 3.069162 7.887765 5.750837 3.754132 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221101 8.814526 10.098895 7.350829 5.456101 42 H 11.091093 12.233098 13.909596 11.582282 9.502362 43 H 9.723633 11.145090 13.113318 11.540836 9.239072 44 H 6.055941 7.086878 9.032297 8.286692 6.107867 45 H 4.864914 5.513065 7.318614 6.656020 4.599005 46 H 5.798758 6.885340 8.468898 6.399608 4.061888 47 H 5.351654 6.963113 8.869819 7.555733 5.164682 48 H 6.691881 8.110824 9.929608 8.105653 5.719898 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975358 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490868 6.386958 6.050415 4.763256 4.411890 47 H 4.893544 6.869837 5.982839 4.908567 4.829300 48 H 3.558074 5.131266 4.544443 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724515 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4444890420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000051 0.000031 -0.000031 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000144 0.000000716 0.000000272 2 9 0.000000367 0.000001182 0.000000695 3 9 -0.000000355 0.000000362 -0.000000118 4 8 -0.000000119 -0.000000087 -0.000000144 5 7 0.000000726 -0.000000120 0.000000396 6 7 0.000000744 -0.000000629 0.000000281 7 7 0.000001158 -0.000000522 0.000000453 8 7 -0.000000251 0.000000182 -0.000000049 9 7 -0.000000492 -0.000002105 -0.000001191 10 6 0.000000971 -0.000000814 0.000000152 11 6 0.000000849 -0.000000193 0.000000526 12 6 0.000000504 0.000000165 0.000000366 13 6 -0.000000037 0.000000341 0.000000152 14 6 -0.000000107 0.000000822 0.000000143 15 6 -0.000000688 0.000000850 -0.000000014 16 6 0.000000055 0.000000285 0.000000136 17 6 -0.000000001 0.000000173 0.000000009 18 6 -0.000000156 -0.000000037 -0.000000055 19 6 -0.000000279 -0.000001921 -0.000000849 20 6 -0.000000235 -0.000000505 -0.000000424 21 6 -0.000000092 -0.000000728 -0.000000353 22 6 -0.000000224 -0.000001075 -0.000000501 23 6 -0.000000396 -0.000001314 -0.000000809 24 6 -0.000000496 -0.000001169 -0.000000870 25 6 -0.000000508 -0.000000696 -0.000000570 26 6 0.000000040 0.000000535 0.000000250 27 6 -0.000000186 0.000000356 0.000000044 28 6 -0.000000334 0.000000605 0.000000124 29 6 0.000000003 0.000000946 0.000000342 30 6 0.000000138 0.000001151 0.000000561 31 6 0.000000146 0.000000935 0.000000460 32 1 0.000001040 -0.000001186 0.000000156 33 1 0.000000969 0.000000218 0.000000673 34 1 -0.000000217 -0.000000136 -0.000000185 35 1 -0.000000027 0.000001015 0.000000368 36 1 -0.000000045 0.000000290 0.000000105 37 1 0.000000086 -0.000000498 -0.000000144 38 1 -0.000000024 -0.000001251 -0.000000518 39 1 -0.000000634 -0.000001370 -0.000000961 40 1 -0.000000537 -0.000000626 -0.000000571 41 1 -0.000000324 0.000000060 -0.000000177 42 1 -0.000000093 0.000001106 0.000000407 43 1 0.000000271 0.000001461 0.000000757 44 1 0.000000679 0.000000497 0.000000601 45 1 0.000000538 0.000000036 0.000000339 46 1 -0.000000794 0.000000568 -0.000000245 47 1 -0.000000808 0.000001081 -0.000000037 48 1 -0.000000685 0.000001047 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000304 RMS 0.000000057 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= 8.19D-12 DEPred=-7.36D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.29607567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362069D-03 Quartic linear search produced a step of -0.60679. Iteration 1 RMS(Cart)= 0.00004128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 0.00000 -0.00000 0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 0.00000 -0.00000 1.56254 A2 1.86250 -0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 -0.00000 -0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 -0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 -0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 -0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 0.00000 -0.00000 2.09451 A57 2.09320 0.00000 -0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 -0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 -0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 -0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 -0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 0.00000 2.04183 A69 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 -0.00000 0.00000 2.09070 A71 2.10073 -0.00000 -0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 -0.00000 0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14060 0.00000 0.00000 -0.00000 0.00000 2.14060 A75 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 -0.00000 0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11344 -0.00000 -0.00001 0.00000 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27262 0.00000 -0.00001 -0.00000 -0.00002 1.27260 D6 -0.83466 -0.00000 -0.00002 -0.00000 -0.00002 -0.83468 D7 -2.93358 0.00000 -0.00002 -0.00000 -0.00002 -2.93359 D8 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 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0.00000 -0.00000 -3.13295 D82 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D83 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D84 3.14064 0.00000 -0.00000 -0.00000 -0.00000 3.14064 D85 0.00657 0.00000 -0.00000 0.00000 -0.00000 0.00657 D86 3.13916 0.00000 -0.00000 0.00000 -0.00000 3.13916 D87 -3.11770 0.00000 0.00000 -0.00000 0.00000 -3.11770 D88 0.01489 0.00000 0.00000 -0.00000 0.00000 0.01489 D89 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D90 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D91 0.00583 -0.00000 -0.00000 0.00000 -0.00000 0.00583 D92 -3.13226 0.00000 -0.00000 0.00000 -0.00000 -3.13226 D93 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D94 0.00346 -0.00000 0.00000 -0.00000 0.00000 0.00346 D95 -0.00348 -0.00000 0.00000 -0.00000 0.00000 -0.00348 D96 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D97 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000216 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.688861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978196 7.926455 6.673989 2 9 0 -1.988324 10.819610 2.821627 3 9 0 2.368698 9.374724 -0.053919 4 8 0 1.084360 8.418116 4.470998 5 7 0 1.125693 11.198091 5.088916 6 7 0 2.144347 10.918953 5.933738 7 7 0 2.700493 12.625126 4.565933 8 7 0 -0.492535 7.381479 6.490040 9 7 0 3.769641 4.254573 11.989585 10 6 0 3.060430 11.797965 5.581530 11 6 0 1.478406 12.214608 4.284374 12 6 0 -0.101725 10.427986 5.116294 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351359 8.339597 4.374189 15 6 0 -1.369568 7.118395 3.444118 16 6 0 -1.478636 7.879730 5.803599 17 6 0 -2.193955 7.228458 8.034310 18 6 0 -0.874664 7.012505 7.765520 19 6 0 2.985514 4.722269 11.278223 20 6 0 0.120907 6.429462 8.682176 21 6 0 -0.114467 6.371079 10.060132 22 6 0 0.818279 5.809767 10.914036 23 6 0 2.013886 5.301514 10.396976 24 6 0 2.264305 5.361377 9.023448 25 6 0 1.322289 5.921867 8.177761 26 6 0 0.070373 9.649147 2.730454 27 6 0 1.179541 9.294250 1.966894 28 6 0 1.284300 9.733447 0.659016 29 6 0 0.321851 10.524085 0.058195 30 6 0 -0.789950 10.885361 0.808464 31 6 0 -0.892051 10.445693 2.114858 32 1 0 4.019545 11.849477 6.077679 33 1 0 0.822119 12.620301 3.528129 34 1 0 0.911357 7.972167 5.323315 35 1 0 -2.207659 8.975387 4.141061 36 1 0 -2.744230 7.002612 8.934908 37 1 0 -1.027506 6.781857 10.475327 38 1 0 0.628976 5.770631 11.980291 39 1 0 3.191471 4.967067 8.624160 40 1 0 1.510926 5.962863 7.112283 41 1 0 1.954262 8.676511 2.399714 42 1 0 0.442377 10.846402 -0.968794 43 1 0 -1.578162 11.502468 0.394364 44 1 0 -0.929906 11.080878 4.842119 45 1 0 -0.239443 10.104762 6.147350 46 1 0 -0.487768 6.499155 3.616984 47 1 0 -2.260842 6.514985 3.627515 48 1 0 -1.377752 7.428462 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647500 4.234263 4.799948 0.000000 5 N 5.482514 3.870524 5.596292 2.848120 0.000000 6 N 5.978584 5.174368 6.187651 3.085023 1.352516 7 N 7.666089 5.318600 5.658466 4.507753 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375882 9 N 9.341926 12.661174 13.161481 9.004164 10.140125 10 C 7.255829 5.836451 6.173239 4.069584 2.084640 11 C 6.630220 4.012963 5.261021 3.821446 1.343503 12 C 4.118028 2.996352 5.826102 2.421318 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994434 5.875241 2.438907 3.849365 15 C 3.697663 3.803859 5.594812 2.960662 5.057233 16 C 1.734487 4.218392 7.165718 2.938474 4.278413 17 C 1.718345 6.333303 9.531197 4.985963 5.954276 18 C 2.539999 6.338483 8.788806 4.082572 5.355816 19 C 8.187284 11.551218 12.265531 7.975712 9.148919 20 C 3.984752 7.620255 9.489283 4.755734 6.054827 21 C 4.699586 8.700387 10.838913 6.071735 7.039250 22 C 6.072198 9.922834 11.636527 6.956078 7.941068 23 C 6.758094 10.190828 11.222216 6.759766 7.983358 24 C 6.291535 9.291918 9.925546 5.608986 7.130512 25 C 4.977336 7.977231 8.987645 4.475261 6.117038 26 C 5.273794 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668441 29 C 7.836244 3.613972 2.350146 4.948672 5.138929 30 C 6.924444 2.343768 3.605938 4.797342 4.699974 31 C 5.611081 1.356890 4.059933 3.683567 3.671841 32 H 8.044505 6.910643 6.815144 4.792804 3.126712 33 H 6.809626 3.411778 5.075111 4.314641 2.133282 34 H 4.117650 4.772267 5.745055 0.977366 3.241523 35 H 2.847755 2.278195 6.220962 3.355115 4.117047 36 H 2.453566 7.246591 10.609806 6.048822 6.882587 37 H 4.423287 8.706649 11.363194 6.571855 7.290597 38 H 6.768761 10.780704 12.682206 7.975339 8.786074 39 H 7.115191 9.734060 9.767981 5.796414 7.455941 40 H 4.919352 7.364949 7.983172 3.631338 5.625836 41 H 6.569715 4.507202 2.584488 2.261353 3.778452 42 H 8.867837 4.502923 2.591051 5.991665 6.106263 43 H 7.360819 2.554630 4.506213 5.763783 5.426076 44 H 4.183494 2.295844 6.145155 3.359359 2.073677 45 H 3.538805 3.824922 6.766912 2.721651 2.044321 46 H 4.193411 4.642261 5.468439 2.623611 5.181682 47 H 3.433344 4.387882 6.569909 3.940018 5.961190 48 H 4.592856 3.471631 4.882137 3.367363 5.264873 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447060 6.433775 0.000000 9 N 9.150345 11.239210 7.628151 0.000000 10 C 1.317543 1.358377 5.740584 9.923150 0.000000 11 C 2.200591 1.319582 5.666455 11.312921 2.087823 12 C 2.440103 3.603158 3.364686 10.017016 3.477428 13 C 3.301024 4.419558 2.966891 9.999313 4.297002 14 C 4.615760 5.900851 2.476367 10.045214 5.734272 15 C 5.743697 6.938873 3.180572 10.374871 6.789093 16 C 4.730731 6.443270 1.300711 8.885527 6.000416 17 C 6.070669 8.069033 2.302828 7.749366 7.382756 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226176 10.372619 6.488060 1.157424 9.084239 20 C 5.639481 7.872990 2.467409 5.383526 6.861168 21 C 6.543128 8.787681 3.729531 4.825835 7.719388 22 C 7.257107 9.502119 4.874449 3.505135 8.325946 23 C 7.175872 9.386575 5.086507 2.591364 8.153996 24 C 6.359823 8.533566 4.254308 3.505570 7.342362 25 C 5.539159 7.738115 2.876188 4.826946 6.655079 26 C 4.021792 4.375268 4.426474 11.336557 4.656876 27 C 4.393902 4.490327 5.187811 11.513527 4.782461 28 C 5.474285 5.062747 6.533738 12.828748 5.625657 29 C 6.164367 5.512895 7.204709 13.912300 6.295222 30 C 5.905901 5.415584 6.681762 13.775873 6.200035 31 C 4.901789 4.864573 5.356420 12.552751 5.428495 32 H 2.098323 2.151024 6.363325 9.627858 1.081073 33 H 3.229524 2.146008 6.160072 12.258447 3.146860 34 H 3.252143 5.042288 1.918613 8.150426 4.395671 35 H 5.092258 6.131155 3.316609 10.936797 6.147736 36 H 6.945713 8.963572 3.345303 7.701512 8.242247 37 H 6.913916 9.108387 4.065495 5.629633 8.113064 38 H 8.084700 10.307667 5.830564 3.487447 9.120574 39 H 6.615118 8.680792 4.894462 3.488268 7.479033 40 H 5.133520 7.230818 2.532492 5.639868 6.228370 41 H 4.189751 4.565187 4.939098 10.715165 4.592498 42 H 7.109636 6.236678 8.277316 14.914506 7.118035 43 H 6.699421 6.080234 7.437634 14.682647 6.964952 44 H 3.266325 3.954842 4.073388 10.943968 4.121131 45 H 2.528041 4.182863 2.756404 9.188535 3.751833 46 H 5.641807 6.970870 3.005489 9.657335 6.672820 47 H 6.642235 7.926493 3.474445 10.554639 7.748805 48 H 6.090225 6.952536 4.187051 11.338853 6.994676 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544342 1.563211 0.000000 15 C 5.898167 3.918800 2.562607 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481668 17 C 7.239472 4.809285 4.825170 3.916770 4.664932 18 C 6.687092 4.391052 4.274783 3.672811 4.350938 19 C 10.359558 8.947380 8.921852 8.919597 9.278003 20 C 7.392657 5.362207 5.284582 4.937098 5.489389 21 C 8.369197 6.395325 6.521591 6.142875 6.775352 22 C 9.241763 7.469147 7.585669 7.340093 7.892962 23 C 9.243458 7.657814 7.619679 7.538487 7.942987 24 C 8.369184 6.821618 6.595830 6.599881 6.886295 25 C 7.401447 5.630763 5.344808 5.240322 5.575405 26 C 3.313429 2.515639 1.525462 2.537343 2.997908 27 C 3.740124 3.584093 2.536407 3.621034 3.662580 28 C 4.397391 4.719192 3.806082 4.763615 4.651699 29 C 4.696389 5.076714 4.348454 5.118537 5.091572 30 C 4.358243 4.386371 3.844265 4.417068 4.633861 31 C 3.668096 3.103796 2.557271 3.122688 3.614674 32 H 3.131557 4.464275 5.221892 6.638354 7.639457 33 H 1.080373 2.860420 3.598934 4.874859 5.922966 34 H 4.404458 2.664628 1.930538 2.481075 3.076187 35 H 4.909192 2.737897 2.163811 1.091708 2.153264 36 H 8.162293 5.770427 5.884711 4.952553 5.661438 37 H 8.609430 6.547561 6.810297 6.305182 7.047564 38 H 10.073406 8.327024 8.544630 8.268864 8.869999 39 H 8.619466 7.278179 6.937793 7.076265 7.229393 40 H 6.861665 5.149945 4.633830 4.619384 4.804991 41 H 4.036894 3.830738 2.733548 3.865126 3.816589 42 H 5.526401 6.123677 5.431264 6.168389 6.054335 43 H 4.998193 5.062708 4.689753 5.088634 5.344587 44 H 2.719631 1.089644 2.184942 2.812686 4.224805 45 H 3.297444 1.089273 2.176718 2.737931 4.183663 46 H 6.080925 4.222874 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511981 2.171149 1.091836 48 H 5.884182 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605365 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287688 6.766973 27 C 4.877200 7.243032 6.561264 10.529264 7.377176 28 C 6.126729 8.530427 7.909933 11.864804 8.754478 29 C 6.576020 8.989374 8.553695 12.909113 9.548789 30 C 5.870220 8.219308 7.962840 12.722173 9.092856 31 C 4.531563 6.861885 6.611888 11.478691 7.764397 32 H 6.787046 7.986852 7.085081 8.883241 7.166543 33 H 5.739708 7.646852 7.230624 11.274889 8.085937 34 H 2.439525 4.188743 3.174144 7.094004 3.779775 35 H 2.120371 4.267240 4.332030 9.797813 5.703129 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289961 9.773813 6.919519 42 H 7.639158 10.054633 9.629206 13.927023 10.618565 43 H 6.511065 8.775827 8.659597 13.610901 9.864586 44 H 3.387166 5.160334 5.010088 9.858288 6.122574 45 H 2.569928 3.956496 3.547398 8.105396 4.479177 46 H 2.769312 4.791213 4.198043 8.597417 5.102108 47 H 2.685092 4.464679 4.392278 9.448355 5.588349 48 H 3.436944 5.698708 5.407165 10.257760 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031443 9.070348 9.025227 7.924651 6.718115 27 C 8.701718 9.608511 9.365060 8.151022 7.068820 28 C 10.081818 10.989898 10.723907 9.488895 8.429775 29 C 10.838661 11.845696 11.705922 10.526274 9.386620 30 C 10.316413 11.422374 11.444667 10.359963 9.132599 31 C 8.962952 10.091708 10.173521 9.140102 7.882074 32 H 7.934912 8.373562 8.096592 7.338519 6.842667 33 H 9.088291 10.046641 10.107720 9.217939 8.169349 34 H 5.104237 5.995064 5.838663 4.726275 3.538425 35 H 6.797005 8.065397 8.393763 7.543025 6.170855 36 H 2.929269 4.246327 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055515 8.680458 7.413507 6.432206 42 H 11.915360 12.911647 12.743475 11.543389 10.425198 43 H 11.040862 12.198905 12.304751 11.266705 10.006847 44 H 7.076356 8.228544 8.539519 7.771691 6.543262 45 H 5.409795 6.502850 6.797647 6.086082 4.904915 46 H 6.455223 7.444997 7.325360 6.172382 4.940673 47 H 6.782787 7.941770 8.097618 7.136096 5.821972 48 H 7.837327 8.942440 8.944958 7.838065 6.554907 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625062 5.611894 6.428145 7.187752 7.198985 33 H 3.166885 3.691588 4.096260 4.084707 3.606295 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037548 4.989295 5.046452 4.094399 36 H 7.308994 8.318703 9.600880 10.029839 9.215967 37 H 8.331251 9.142024 10.507915 11.150859 10.504447 38 H 10.045617 10.629541 12.012686 12.838459 12.368651 39 H 8.148552 8.190945 9.476244 10.606174 10.581258 40 H 5.904602 6.138648 7.477521 8.484033 8.322449 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976227 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319624 3.649010 4.727625 5.433279 5.217078 47 H 4.007774 4.724215 5.633694 5.956780 5.404697 48 H 2.671909 3.194789 3.927239 4.236244 3.849932 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026273 4.983554 0.000000 35 H 2.828095 7.126636 4.779188 3.483165 0.000000 36 H 7.861200 8.797983 8.573828 5.229433 5.211595 37 H 9.129046 8.395999 9.261322 5.631985 6.806413 38 H 11.022545 9.126289 10.880916 7.017252 8.931433 39 H 9.437241 7.384974 9.495017 5.012496 8.081795 40 H 7.130521 6.481959 7.592239 2.756301 5.633058 41 H 3.363428 5.278307 4.255414 3.182953 4.521416 42 H 3.383810 7.965869 4.849045 6.933384 6.052603 43 H 2.132516 7.984661 4.102608 6.554029 4.562909 44 H 2.800508 5.158916 2.676935 3.644981 2.560708 45 H 4.099161 4.603027 3.783539 2.559559 3.028953 46 H 4.242050 7.415984 6.260361 2.653088 3.060131 47 H 4.428564 8.596706 6.840278 3.880975 2.513988 48 H 3.069153 7.887771 5.750829 3.754154 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282719 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814543 10.098910 7.350808 5.456074 42 H 11.091100 12.233110 13.909604 11.582265 9.502346 43 H 9.723647 11.145098 13.113319 11.540815 9.239055 44 H 6.055985 7.086899 9.032294 8.286632 6.107813 45 H 4.864954 5.513087 7.318610 6.655950 4.598937 46 H 5.798742 6.885354 8.468929 6.399680 4.061958 47 H 5.351623 6.963107 8.869836 7.555808 5.164755 48 H 6.691864 8.110828 9.929628 8.105710 5.719950 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479369 5.975353 4.514477 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490864 6.386947 6.050403 4.763257 4.411895 47 H 4.893546 6.869834 5.982834 4.908567 4.829298 48 H 3.558082 5.131260 4.544432 4.417566 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450034356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000004 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000037 -0.000019 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1221 607. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 0.000000851 0.000000348 2 9 0.000000363 0.000001165 0.000000685 3 9 -0.000000382 0.000000373 -0.000000102 4 8 -0.000000109 0.000000005 -0.000000138 5 7 0.000000666 -0.000000193 0.000000292 6 7 0.000000869 -0.000000616 0.000000366 7 7 0.000001064 -0.000000604 0.000000486 8 7 -0.000000254 -0.000000014 -0.000000097 9 7 -0.000000500 -0.000002120 -0.000001196 10 6 0.000000963 -0.000000778 0.000000156 11 6 0.000000982 -0.000000026 0.000000482 12 6 0.000000465 0.000000164 0.000000392 13 6 -0.000000009 0.000000338 0.000000211 14 6 -0.000000186 0.000000736 0.000000146 15 6 -0.000000596 0.000000872 -0.000000019 16 6 -0.000000020 0.000000409 0.000000149 17 6 -0.000000057 0.000000234 0.000000062 18 6 -0.000000145 -0.000000016 -0.000000152 19 6 -0.000000282 -0.000001899 -0.000000870 20 6 -0.000000244 -0.000000519 -0.000000355 21 6 -0.000000082 -0.000000656 -0.000000359 22 6 -0.000000236 -0.000001055 -0.000000500 23 6 -0.000000387 -0.000001331 -0.000000789 24 6 -0.000000491 -0.000001188 -0.000000906 25 6 -0.000000481 -0.000000776 -0.000000579 26 6 0.000000015 0.000000565 0.000000251 27 6 -0.000000141 0.000000366 0.000000008 28 6 -0.000000289 0.000000603 0.000000105 29 6 -0.000000036 0.000000954 0.000000370 30 6 0.000000156 0.000001145 0.000000536 31 6 0.000000121 0.000000960 0.000000444 32 1 0.000001016 -0.000001192 0.000000154 33 1 0.000000967 0.000000183 0.000000666 34 1 -0.000000238 -0.000000210 -0.000000158 35 1 -0.000000067 0.000000914 0.000000340 36 1 -0.000000043 0.000000285 0.000000096 37 1 0.000000108 -0.000000482 -0.000000139 38 1 -0.000000018 -0.000001224 -0.000000507 39 1 -0.000000650 -0.000001411 -0.000000968 40 1 -0.000000543 -0.000000647 -0.000000579 41 1 -0.000000321 0.000000064 -0.000000163 42 1 -0.000000091 0.000001103 0.000000406 43 1 0.000000264 0.000001448 0.000000758 44 1 0.000000660 0.000000473 0.000000594 45 1 0.000000547 0.000000061 0.000000359 46 1 -0.000000795 0.000000561 -0.000000245 47 1 -0.000000798 0.000001084 -0.000000047 48 1 -0.000000680 0.000001041 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000147 RMS 0.000000032 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= -5.91D-12 DEPred=-2.69D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.35682484D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 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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 0.000023 0.000004 NO Predicted change in Energy=-1.069535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926490 6.674001 2 9 0 -1.988328 10.819599 2.821619 3 9 0 2.368710 9.374731 -0.053912 4 8 0 1.084365 8.418128 4.471005 5 7 0 1.125680 11.198105 5.088913 6 7 0 2.144333 10.918978 5.933740 7 7 0 2.700471 12.625149 4.565928 8 7 0 -0.492534 7.381472 6.490039 9 7 0 3.769631 4.254533 11.989572 10 6 0 3.060411 11.797994 5.581529 11 6 0 1.478387 12.214621 4.284368 12 6 0 -0.101733 10.427991 5.116293 13 6 0 -0.055005 9.191339 4.180187 14 6 0 -1.351353 8.339592 4.374189 15 6 0 -1.369547 7.118385 3.444126 16 6 0 -1.478631 7.879734 5.803602 17 6 0 -2.193947 7.228488 8.034321 18 6 0 -0.874660 7.012512 7.765524 19 6 0 2.985506 4.722236 11.278213 20 6 0 0.120908 6.429459 8.682176 21 6 0 -0.114453 6.371098 10.060136 22 6 0 0.818290 5.809777 10.914036 23 6 0 2.013881 5.301491 10.396969 24 6 0 2.264286 5.361332 9.023438 25 6 0 1.322273 5.921832 8.177754 26 6 0 0.070375 9.649148 2.730454 27 6 0 1.179547 9.294255 1.966898 28 6 0 1.284308 9.733449 0.659020 29 6 0 0.321856 10.524080 0.058194 30 6 0 -0.789949 10.885352 0.808459 31 6 0 -0.892051 10.445686 2.114854 32 1 0 4.019524 11.849514 6.077680 33 1 0 0.822099 12.620306 3.528120 34 1 0 0.911359 7.972170 5.323318 35 1 0 -2.207656 8.975375 4.141053 36 1 0 -2.744219 7.002656 8.934924 37 1 0 -1.027479 6.781902 10.475335 38 1 0 0.628999 5.770658 11.980294 39 1 0 3.191439 4.966997 8.624145 40 1 0 1.510899 5.962811 7.112274 41 1 0 1.954271 8.676521 2.399722 42 1 0 0.442383 10.846396 -0.968795 43 1 0 -1.578164 11.502453 0.394355 44 1 0 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6.333295 9.531197 4.985959 5.954259 18 C 2.539999 6.338483 8.788805 4.082571 5.355818 19 C 8.187284 11.551227 12.265528 7.975715 9.148948 20 C 3.984752 7.620259 9.489282 4.755735 6.054840 21 C 4.699587 8.700385 10.838905 6.071727 7.039246 22 C 6.072199 9.922835 11.636519 6.956072 7.941072 23 C 6.758094 10.190835 11.222214 6.759768 7.983383 24 C 6.291534 9.291931 9.925551 5.608998 7.130556 25 C 4.977335 7.977242 8.987651 4.475274 6.117078 26 C 5.273787 2.369921 3.620821 2.360742 3.012518 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668440 29 C 7.836239 3.613972 2.350146 4.948673 5.138927 30 C 6.924437 2.343768 3.605937 4.797342 4.699972 31 C 5.611072 1.356890 4.059933 3.683567 3.671839 32 H 8.044480 6.910640 6.815141 4.792805 3.126712 33 H 6.809599 3.411773 5.075108 4.314640 2.133282 34 H 4.117643 4.772267 5.745054 0.977366 3.241532 35 H 2.847754 2.278195 6.220960 3.355115 4.117049 36 H 2.453566 7.246581 10.609805 6.048817 6.882566 37 H 4.423288 8.706642 11.363182 6.571841 7.290575 38 H 6.768762 10.780702 12.682194 7.975329 8.786068 39 H 7.115190 9.734077 9.767992 5.796433 7.456000 40 H 4.919350 7.364965 7.983186 3.631365 5.625894 41 H 6.569713 4.507202 2.584488 2.261353 3.778452 42 H 8.867833 4.502923 2.591051 5.991666 6.106261 43 H 7.360810 2.554630 4.506213 5.763784 5.426074 44 H 4.183463 2.295844 6.145157 3.359359 2.073677 45 H 3.538776 3.824923 6.766912 2.721650 2.044321 46 H 4.193428 4.642267 5.468444 2.623607 5.181680 47 H 3.433373 4.387888 6.569909 3.940015 5.961190 48 H 4.592873 3.471640 4.882134 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447076 6.433788 0.000000 9 N 9.150384 11.239253 7.628150 0.000000 10 C 1.317543 1.358377 5.740599 9.923195 0.000000 11 C 2.200591 1.319582 5.666467 11.312956 2.087823 12 C 2.440103 3.603158 3.364697 10.017037 3.477428 13 C 3.301025 4.419557 2.966895 9.999319 4.297001 14 C 4.615761 5.900851 2.476366 10.045211 5.734272 15 C 5.743695 6.938871 3.180558 10.374847 6.789091 16 C 4.730730 6.443267 1.300711 8.885526 6.000415 17 C 6.070653 8.069016 2.302828 7.749366 7.382740 18 C 5.265950 7.383811 1.381671 6.857002 6.569281 19 C 8.226212 10.372658 6.488059 1.157424 9.084281 20 C 5.639498 7.873006 2.467409 5.383526 6.861185 21 C 6.543124 8.787677 3.729530 4.825835 7.719384 22 C 7.257112 9.502125 4.874448 3.505135 8.325952 23 C 7.175903 9.386608 5.086506 2.591364 8.154032 24 C 6.359878 8.533621 4.254308 3.505570 7.342423 25 C 5.539210 7.738163 2.876188 4.826946 6.655132 26 C 4.021791 4.375265 4.426477 11.336561 4.656874 27 C 4.393901 4.490325 5.187812 11.513528 4.782459 28 C 5.474284 5.062744 6.533739 12.828748 5.625654 29 C 6.164365 5.512891 7.204710 13.912302 6.295218 30 C 5.905899 5.415579 6.681765 13.775878 6.200031 31 C 4.901788 4.864570 5.356423 12.552758 5.428493 32 H 2.098323 2.151024 6.363341 9.627910 1.081073 33 H 3.229524 2.146008 6.160082 12.258478 3.146860 34 H 3.252155 5.042298 1.918614 8.150429 4.395682 35 H 5.092262 6.131157 3.316611 10.936799 6.147738 36 H 6.945692 8.963549 3.345303 7.701513 8.242224 37 H 6.913890 9.108361 4.065493 5.629633 8.113036 38 H 8.084693 10.307660 5.830563 3.487448 9.120567 39 H 6.615194 8.680868 4.894462 3.488268 7.479118 40 H 5.133592 7.230886 2.532493 5.639868 6.228445 41 H 4.189751 4.565186 4.939099 10.715163 4.592498 42 H 7.109634 6.236673 8.277317 14.914507 7.118031 43 H 6.699419 6.080229 7.437637 14.682654 6.964948 44 H 3.266325 3.954843 4.073397 10.943989 4.121131 45 H 2.528041 4.182863 2.756418 9.188557 3.751832 46 H 5.641804 6.970868 3.005471 9.657303 6.672817 47 H 6.642235 7.926492 3.474430 10.554611 7.748804 48 H 6.090223 6.952534 4.187039 11.338828 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462900 2.976887 2.526360 1.506947 2.481668 17 C 7.239455 4.809269 4.825164 3.916770 4.664939 18 C 6.687093 4.391052 4.274782 3.672810 4.350931 19 C 10.359590 8.947399 8.921858 8.919594 9.277981 20 C 7.392670 5.362216 5.284585 4.937096 5.489376 21 C 8.369194 6.395321 6.521586 6.142873 6.775344 22 C 9.241767 7.469149 7.585666 7.340090 7.892949 23 C 9.243485 7.657831 7.619684 7.538484 7.942966 24 C 8.369229 6.821647 6.595843 6.599879 6.886269 25 C 7.401488 5.630791 5.344821 5.240320 5.575381 26 C 3.313427 2.515640 1.525462 2.537343 2.997910 27 C 3.740122 3.584093 2.536407 3.621034 3.662580 28 C 4.397389 4.719192 3.806082 4.763615 4.651701 29 C 4.696386 5.076714 4.348454 5.118538 5.091575 30 C 4.358239 4.386371 3.844265 4.417069 4.633866 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464275 5.221892 6.638355 7.639455 33 H 1.080373 2.860420 3.598933 4.874858 5.922965 34 H 4.404467 2.664633 1.930538 2.481070 3.076173 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162271 5.770408 5.884704 4.952553 5.661447 37 H 8.609407 6.547542 6.810285 6.305179 7.047562 38 H 10.073401 8.327019 8.544623 8.268861 8.869990 39 H 8.619528 7.278219 6.937812 7.076263 7.229361 40 H 6.861723 5.149987 4.633852 4.619383 4.804960 41 H 4.036893 3.830739 2.733548 3.865125 3.816587 42 H 5.526397 6.123677 5.431264 6.168390 6.054340 43 H 4.998189 5.062708 4.689753 5.088635 5.344593 44 H 2.719631 1.089644 2.184942 2.812686 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183662 46 H 6.080923 4.222872 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761672 10.287692 6.766975 27 C 4.877200 7.243030 6.561264 10.529265 7.377177 28 C 6.126729 8.530425 7.909933 11.864804 8.754478 29 C 6.576019 8.989371 8.553695 12.909115 9.548789 30 C 5.870219 8.219304 7.962840 12.722177 9.092858 31 C 4.531562 6.861880 6.611888 11.478697 7.764399 32 H 6.787046 7.986836 7.085086 8.883289 7.166562 33 H 5.739704 7.646835 7.230625 11.274918 8.085948 34 H 2.439522 4.188738 3.174142 7.094007 3.779776 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820152 2.742013 2.723896 4.581581 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022188 2.686913 4.590047 2.148122 41 H 4.899600 7.145153 6.289961 9.773812 6.919519 42 H 7.639158 10.054631 9.629205 13.927025 10.618565 43 H 6.511064 8.775822 8.659597 13.610907 9.864588 44 H 3.387161 5.160315 5.010087 9.858307 6.122581 45 H 2.569925 3.956478 3.547399 8.105417 4.479188 46 H 2.769311 4.791218 4.198033 8.597387 5.102089 47 H 2.685093 4.464692 4.392272 9.448328 5.588334 48 H 3.436944 5.698714 5.407159 10.257737 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031438 9.070345 9.025230 7.924661 6.718125 27 C 8.701711 9.608505 9.365061 8.151030 7.068829 28 C 10.081811 10.989892 10.723907 9.488902 8.429782 29 C 10.838656 11.845692 11.705924 10.526282 9.386628 30 C 10.316409 11.422372 11.444671 10.359972 9.132607 31 C 8.962948 10.091707 10.173526 9.140113 7.882084 32 H 7.934908 8.373570 8.096633 7.338587 6.842725 33 H 9.088287 10.046645 10.107744 9.217979 8.169384 34 H 5.104230 5.995060 5.838666 4.726286 3.538438 35 H 6.797007 8.065400 8.393765 7.543027 6.170857 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262961 9.055507 8.680457 7.413514 6.432215 42 H 11.915355 12.911643 12.743476 11.543396 10.425205 43 H 11.040859 12.198904 12.304755 11.266715 10.006856 44 H 7.076352 8.228546 8.539536 7.771718 6.543287 45 H 5.409791 6.502853 6.797666 6.086115 4.904946 46 H 6.455209 7.444977 7.325332 6.172347 4.940640 47 H 6.782781 7.941758 8.097593 7.136062 5.821940 48 H 7.837319 8.942427 8.944937 7.838039 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625060 5.611893 6.428142 7.187749 7.198981 33 H 3.166882 3.691585 4.096256 4.084702 3.606290 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308988 8.318699 9.600878 10.029835 9.215961 37 H 8.331240 9.142012 10.507903 11.150849 10.504438 38 H 10.045610 10.629531 12.012676 12.838451 12.368646 39 H 8.148568 8.190959 9.476256 10.606187 10.581272 40 H 5.904620 6.138665 7.477536 8.484047 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988575 4.921040 4.976229 4.040816 45 H 3.461033 4.488503 5.708018 6.129331 5.423661 46 H 3.319628 3.649013 4.727631 5.433286 5.217085 47 H 4.007775 4.724214 5.633695 5.956782 5.404701 48 H 2.671910 3.194787 3.927238 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026286 4.983560 0.000000 35 H 2.828094 7.126639 4.779187 3.483163 0.000000 36 H 7.861193 8.797961 8.573807 5.229427 5.211595 37 H 9.129037 8.395970 9.261301 5.631972 6.806414 38 H 11.022540 9.126281 10.880910 7.017244 8.931435 39 H 9.437256 7.385070 9.495072 5.012514 8.081797 40 H 7.130537 6.482041 7.592289 2.756328 5.633059 41 H 3.363428 5.278307 4.255413 3.182952 4.521414 42 H 3.383810 7.965864 4.849040 6.933383 6.052600 43 H 2.132515 7.984657 4.102602 6.554029 4.562908 44 H 2.800509 5.158916 2.676937 3.644985 2.560711 45 H 4.099162 4.603027 3.783539 2.559565 3.028959 46 H 4.242056 7.415980 6.260360 2.653071 3.060131 47 H 4.428568 8.596705 6.840277 3.880962 2.513987 48 H 3.069160 7.887767 5.750828 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814530 10.098898 7.350822 5.456093 42 H 11.091097 12.233099 13.909596 11.582277 9.502358 43 H 9.723641 11.145089 13.113315 11.540830 9.239069 44 H 6.055962 7.086881 9.032290 8.286669 6.107849 45 H 4.864931 5.513067 7.318605 6.655993 4.598982 46 H 5.798750 6.885347 8.468913 6.399639 4.061917 47 H 5.351640 6.963113 8.869829 7.555765 5.164711 48 H 6.691874 8.110826 9.929618 8.105678 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975355 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490864 6.386954 6.050411 4.763257 4.411891 47 H 4.893543 6.869837 5.982839 4.908568 4.829299 48 H 3.558076 5.131265 4.544441 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448897850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000016 0.000011 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3605 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2711 2647. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000113 0.000000652 0.000000251 2 9 0.000000374 0.000001154 0.000000687 3 9 -0.000000391 0.000000357 -0.000000121 4 8 -0.000000180 -0.000000059 -0.000000064 5 7 0.000000866 -0.000000154 0.000000559 6 7 0.000000455 -0.000000513 -0.000000167 7 7 0.000001319 -0.000000302 0.000000384 8 7 -0.000000229 0.000000254 -0.000000111 9 7 -0.000000383 -0.000002170 -0.000001075 10 6 0.000001053 -0.000000981 0.000000401 11 6 0.000000593 -0.000000499 0.000000666 12 6 0.000000704 0.000000361 0.000000386 13 6 0.000000011 0.000000387 0.000000088 14 6 -0.000000146 0.000000770 0.000000155 15 6 -0.000000633 0.000000805 -0.000000045 16 6 -0.000000049 0.000000406 0.000000140 17 6 -0.000000071 0.000000203 0.000000046 18 6 -0.000000176 -0.000000051 -0.000000108 19 6 -0.000000674 -0.000001663 -0.000001233 20 6 -0.000000232 -0.000000504 -0.000000384 21 6 -0.000000079 -0.000000757 -0.000000276 22 6 -0.000000014 -0.000001227 -0.000000590 23 6 -0.000000282 -0.000001380 -0.000000725 24 6 -0.000000473 -0.000001129 -0.000000591 25 6 -0.000000406 -0.000000737 -0.000000551 26 6 0.000000018 0.000000565 0.000000199 27 6 -0.000000287 0.000000371 0.000000105 28 6 -0.000000219 0.000000550 0.000000132 29 6 -0.000000046 0.000000966 0.000000327 30 6 0.000000101 0.000001181 0.000000581 31 6 0.000000229 0.000000891 0.000000535 32 1 0.000001117 -0.000001171 0.000000148 33 1 0.000000957 0.000000260 0.000000649 34 1 -0.000000121 -0.000000155 -0.000000168 35 1 -0.000000041 0.000000952 0.000000395 36 1 -0.000000046 0.000000246 0.000000096 37 1 0.000000025 -0.000000548 -0.000000154 38 1 -0.000000066 -0.000001289 -0.000000560 39 1 -0.000000656 -0.000001302 -0.000000963 40 1 -0.000000527 -0.000000575 -0.000000610 41 1 -0.000000333 0.000000053 -0.000000188 42 1 -0.000000083 0.000001112 0.000000383 43 1 0.000000275 0.000001478 0.000000749 44 1 0.000000678 0.000000453 0.000000610 45 1 0.000000529 0.000000041 0.000000301 46 1 -0.000000833 0.000000576 -0.000000269 47 1 -0.000000825 0.000001072 -0.000000043 48 1 -0.000000687 0.000001050 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 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 0.000000751 RMS 0.000000142 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= -4.09D-12 DEPred=-1.07D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.09990410D-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: 0.21462 0.78538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 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-0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 -0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 -0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 0.00000 -0.00000 0.00000 -0.00000 0.01501 D103 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000021 0.000004 NO Predicted change in Energy=-6.453085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978195 7.926462 6.673991 2 9 0 -1.988324 10.819611 2.821627 3 9 0 2.368697 9.374724 -0.053920 4 8 0 1.084360 8.418119 4.470999 5 7 0 1.125692 11.198093 5.088915 6 7 0 2.144345 10.918956 5.933739 7 7 0 2.700492 12.625126 4.565929 8 7 0 -0.492536 7.381477 6.490039 9 7 0 3.769641 4.254572 11.989584 10 6 0 3.060429 11.797967 5.581528 11 6 0 1.478405 12.214608 4.284371 12 6 0 -0.101726 10.427987 5.116295 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351358 8.339596 4.374189 15 6 0 -1.369562 7.118392 3.444120 16 6 0 -1.478635 7.879731 5.803600 17 6 0 -2.193955 7.228462 8.034311 18 6 0 -0.874664 7.012505 7.765520 19 6 0 2.985513 4.722267 11.278222 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114468 6.371078 10.060132 22 6 0 0.818278 5.809766 10.914036 23 6 0 2.013885 5.301512 10.396975 24 6 0 2.264303 5.361374 9.023447 25 6 0 1.322287 5.921864 8.177760 26 6 0 0.070372 9.649148 2.730454 27 6 0 1.179540 9.294251 1.966894 28 6 0 1.284299 9.733448 0.659016 29 6 0 0.321850 10.524086 0.058195 30 6 0 -0.789950 10.885362 0.808464 31 6 0 -0.892051 10.445694 2.114858 32 1 0 4.019543 11.849479 6.077677 33 1 0 0.822118 12.620299 3.528126 34 1 0 0.911356 7.972166 5.323314 35 1 0 -2.207659 8.975384 4.141058 36 1 0 -2.744230 7.002618 8.934910 37 1 0 -1.027506 6.781858 10.475327 38 1 0 0.628976 5.770631 11.980291 39 1 0 3.191468 4.967062 8.624159 40 1 0 1.510924 5.962859 7.112283 41 1 0 1.954261 8.676511 2.399714 42 1 0 0.442376 10.846403 -0.968794 43 1 0 -1.578163 11.502470 0.394364 44 1 0 -0.929908 11.080878 4.842119 45 1 0 -0.239444 10.104764 6.147350 46 1 0 -0.487761 6.499155 3.616990 47 1 0 -2.260835 6.514981 3.627516 48 1 0 -1.377744 7.428458 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918420 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482510 3.870522 5.596292 2.848119 0.000000 6 N 5.978579 5.174366 6.187653 3.085023 1.352516 7 N 7.666085 5.318597 5.658463 4.507750 2.188592 8 N 2.551342 5.245512 7.415058 2.763648 4.375884 9 N 9.341927 12.661174 13.161481 9.004164 10.140127 10 C 7.255825 5.836449 6.173238 4.069581 2.084640 11 C 6.630215 4.012960 5.261020 3.821444 1.343503 12 C 4.118023 2.996351 5.826103 2.421317 1.449264 13 C 4.045244 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849365 15 C 3.697667 3.803865 5.594810 2.960659 5.057232 16 C 1.734487 4.218393 7.165717 2.938474 4.278413 17 C 1.718345 6.333302 9.531197 4.985963 5.954274 18 C 2.539999 6.338484 8.788806 4.082572 5.355817 19 C 8.187284 11.551219 12.265531 7.975712 9.148922 20 C 3.984752 7.620256 9.489284 4.755735 6.054830 21 C 4.699586 8.700387 10.838913 6.071735 7.039251 22 C 6.072198 9.922834 11.636527 6.956078 7.941070 23 C 6.758094 10.190829 11.222217 6.759767 7.983361 24 C 6.291535 9.291919 9.925546 5.608987 7.130516 25 C 4.977336 7.977232 8.987646 4.475262 6.117042 26 C 5.273793 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654658 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948672 5.138929 30 C 6.924442 2.343768 3.605938 4.797342 4.699973 31 C 5.611080 1.356890 4.059933 3.683567 3.671840 32 H 8.044501 6.910641 6.815143 4.792801 3.126712 33 H 6.809622 3.411774 5.075107 4.314638 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241525 35 H 2.847755 2.278197 6.220960 3.355115 4.117049 36 H 2.453565 7.246589 10.609805 6.048822 6.882585 37 H 4.423287 8.706649 11.363194 6.571855 7.290598 38 H 6.768760 10.780704 12.682206 7.975339 8.786076 39 H 7.115191 9.734061 9.767982 5.796415 7.455945 40 H 4.919352 7.364951 7.983173 3.631341 5.625841 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867836 4.502923 2.591051 5.991666 6.106263 43 H 7.360817 2.554630 4.506213 5.763784 5.426074 44 H 4.183488 2.295843 6.145157 3.359359 2.073677 45 H 3.538800 3.824921 6.766913 2.721651 2.044321 46 H 4.193414 4.642266 5.468439 2.623608 5.181680 47 H 3.433350 4.387888 6.569906 3.940016 5.961190 48 H 4.592860 3.471638 4.882132 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447064 6.433777 0.000000 9 N 9.150348 11.239213 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923153 0.000000 11 C 2.200591 1.319582 5.666457 11.312924 2.087823 12 C 2.440103 3.603158 3.364689 10.017017 3.477428 13 C 3.301024 4.419556 2.966892 9.999313 4.297000 14 C 4.615760 5.900850 2.476367 10.045213 5.734271 15 C 5.743695 6.938870 3.180568 10.374865 6.789090 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070667 8.069032 2.302828 7.749366 7.382755 18 C 5.265948 7.383809 1.381671 6.857002 6.569279 19 C 8.226179 10.372622 6.488059 1.157424 9.084243 20 C 5.639485 7.872993 2.467409 5.383526 6.861171 21 C 6.543130 8.787683 3.729531 4.825835 7.719390 22 C 7.257109 9.502122 4.874449 3.505135 8.325949 23 C 7.175875 9.386578 5.086506 2.591364 8.154000 24 C 6.359828 8.533570 4.254308 3.505570 7.342367 25 C 5.539165 7.738119 2.876187 4.826946 6.655084 26 C 4.021792 4.375265 4.426475 11.336557 4.656874 27 C 4.393903 4.490325 5.187812 11.513527 4.782459 28 C 5.474286 5.062744 6.533738 12.828748 5.625655 29 C 6.164367 5.512892 7.204709 13.912301 6.295219 30 C 5.905900 5.415580 6.681763 13.775873 6.200032 31 C 4.901788 4.864570 5.356421 12.552752 5.428493 32 H 2.098323 2.151024 6.363328 9.627861 1.081073 33 H 3.229524 2.146008 6.160074 12.258449 3.146860 34 H 3.252146 5.042289 1.918613 8.150426 4.395673 35 H 5.092261 6.131157 3.316609 10.936797 6.147737 36 H 6.945711 8.963570 3.345303 7.701513 8.242245 37 H 6.913917 9.108388 4.065495 5.629633 8.113065 38 H 8.084701 10.307669 5.830564 3.487448 9.120576 39 H 6.615124 8.680796 4.894461 3.488268 7.479039 40 H 5.133526 7.230822 2.532492 5.639868 6.228375 41 H 4.189753 4.565185 4.939098 10.715165 4.592498 42 H 7.109636 6.236674 8.277316 14.914506 7.118033 43 H 6.699419 6.080230 7.437635 14.682648 6.964949 44 H 3.266325 3.954843 4.073390 10.943969 4.121132 45 H 2.528041 4.182863 2.756408 9.188536 3.751833 46 H 5.641804 6.970865 3.005483 9.657327 6.672815 47 H 6.642234 7.926491 3.474441 10.554633 7.748803 48 H 6.090223 6.952532 4.187047 11.338846 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239470 4.809283 4.825169 3.916770 4.664932 18 C 6.687093 4.391053 4.274783 3.672811 4.350935 19 C 10.359561 8.947381 8.921853 8.919596 9.277998 20 C 7.392660 5.362209 5.284583 4.937098 5.489385 21 C 8.369199 6.395326 6.521592 6.142875 6.775349 22 C 9.241765 7.469148 7.585669 7.340093 7.892957 23 C 9.243461 7.657816 7.619679 7.538486 7.942981 24 C 8.369187 6.821620 6.595831 6.599880 6.886289 25 C 7.401451 5.630766 5.344809 5.240321 5.575399 26 C 3.313426 2.515640 1.525462 2.537343 2.997909 27 C 3.740121 3.584094 2.536407 3.621033 3.662578 28 C 4.397389 4.719193 3.806082 4.763614 4.651698 29 C 4.696386 5.076714 4.348454 5.118537 5.091573 30 C 4.358240 4.386371 3.844265 4.417069 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221891 6.638353 7.639454 33 H 1.080373 2.860420 3.598932 4.874858 5.922964 34 H 4.404459 2.664629 1.930538 2.481073 3.076180 35 H 4.909193 2.737900 2.163812 1.091708 2.153264 36 H 8.162291 5.770425 5.884710 4.952553 5.661439 37 H 8.609431 6.547561 6.810297 6.305182 7.047561 38 H 10.073408 8.327024 8.544630 8.268863 8.869996 39 H 8.619470 7.278182 6.937794 7.076263 7.229385 40 H 6.861669 5.149949 4.633832 4.619383 4.804984 41 H 4.036893 3.830739 2.733548 3.865124 3.816585 42 H 5.526398 6.123677 5.431264 6.168389 6.054337 43 H 4.998190 5.062707 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080921 4.222873 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761673 10.287689 6.766974 27 C 4.877199 7.243032 6.561264 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989374 8.553696 12.909113 9.548789 30 C 5.870220 8.219307 7.962840 12.722173 9.092857 31 C 4.531563 6.861885 6.611889 11.478692 7.764398 32 H 6.787045 7.986850 7.085083 8.883245 7.166546 33 H 5.739707 7.646850 7.230625 11.274892 8.085939 34 H 2.439524 4.188742 3.174144 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022190 2.686914 4.590047 2.148123 41 H 4.899599 7.145154 6.289961 9.773814 6.919520 42 H 7.639158 10.054633 9.629206 13.927024 10.618566 43 H 6.511065 8.775827 8.659598 13.610902 9.864587 44 H 3.387166 5.160331 5.010089 9.858290 6.122576 45 H 2.569928 3.956494 3.547400 8.105397 4.479179 46 H 2.769311 4.791212 4.198039 8.597409 5.102102 47 H 2.685092 4.464681 4.392275 9.448349 5.588344 48 H 3.436944 5.698708 5.407162 10.257754 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070349 9.025227 7.924652 6.718116 27 C 8.701718 9.608511 9.365061 8.151023 7.068821 28 C 10.081818 10.989899 10.723907 9.488896 8.429776 29 C 10.838662 11.845696 11.705923 10.526275 9.386621 30 C 10.316414 11.422375 11.444667 10.359964 9.132600 31 C 8.962952 10.091708 10.173521 9.140103 7.882075 32 H 7.934915 8.373565 8.096597 7.338524 6.842672 33 H 9.088293 10.046643 10.107722 9.217942 8.169351 34 H 5.104238 5.995065 5.838664 4.726276 3.538427 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929269 4.246328 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262970 9.055515 8.680459 7.413508 6.432207 42 H 11.915360 12.911648 12.743475 11.543390 10.425199 43 H 11.040863 12.198905 12.304751 11.266706 10.006848 44 H 7.076356 8.228545 8.539521 7.771693 6.543264 45 H 5.409796 6.502851 6.797649 6.086085 4.904918 46 H 6.455217 7.444990 7.325352 6.172373 4.940664 47 H 6.782784 7.941765 8.097612 7.136089 5.821965 48 H 7.837324 8.942436 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611893 6.428143 7.187750 7.198982 33 H 3.166882 3.691584 4.096256 4.084702 3.606290 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094398 36 H 7.308993 8.318702 9.600880 10.029838 9.215966 37 H 8.331251 9.142024 10.507915 11.150860 10.504447 38 H 10.045617 10.629541 12.012686 12.838459 12.368651 39 H 8.148553 8.190946 9.476245 10.606175 10.581259 40 H 5.904603 6.138649 7.477523 8.484035 8.322451 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423661 46 H 3.319626 3.649009 4.727626 5.433282 5.217082 47 H 4.007774 4.724212 5.633692 5.956780 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026275 4.983554 0.000000 35 H 2.828095 7.126637 4.779189 3.483164 0.000000 36 H 7.861199 8.797981 8.573826 5.229432 5.211595 37 H 9.129046 8.396000 9.261324 5.631985 6.806414 38 H 11.022545 9.126291 10.880917 7.017253 8.931434 39 H 9.437242 7.384980 9.495020 5.012498 8.081795 40 H 7.130523 6.481965 7.592243 2.756303 5.633058 41 H 3.363428 5.278307 4.255412 3.182953 4.521414 42 H 3.383810 7.965867 4.849041 6.933383 6.052601 43 H 2.132515 7.984658 4.102603 6.554029 4.562910 44 H 2.800508 5.158916 2.676937 3.644982 2.560711 45 H 4.099161 4.603027 3.783539 2.559561 3.028957 46 H 4.242054 7.415978 6.260358 2.653080 3.060131 47 H 4.428567 8.596703 6.840277 3.880969 2.513987 48 H 3.069158 7.887766 5.750827 3.754147 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282720 4.951773 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814543 10.098910 7.350810 5.456076 42 H 11.091099 12.233110 13.909604 11.582266 9.502347 43 H 9.723646 11.145098 13.113319 11.540816 9.239057 44 H 6.055981 7.086899 9.032295 8.286634 6.107817 45 H 4.864951 5.513087 7.318611 6.655954 4.598941 46 H 5.798741 6.885349 8.468923 6.399670 4.061949 47 H 5.351625 6.963106 8.869832 7.555800 5.164746 48 H 6.691865 8.110827 9.929624 8.105702 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490861 6.386950 6.050409 4.763257 4.411893 47 H 4.893541 6.869834 5.982838 4.908568 4.829299 48 H 3.558075 5.131262 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451041248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1364 732. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000016 0.000000751 0.000000274 2 9 0.000000343 0.000001136 0.000000693 3 9 -0.000000415 0.000000384 -0.000000085 4 8 -0.000000164 -0.000000036 -0.000000081 5 7 0.000000710 -0.000000143 0.000000363 6 7 0.000000792 -0.000000641 0.000000195 7 7 0.000001045 -0.000000545 0.000000446 8 7 -0.000000211 0.000000048 -0.000000117 9 7 -0.000000436 -0.000002177 -0.000001134 10 6 0.000000972 -0.000000797 0.000000277 11 6 0.000000978 -0.000000087 0.000000501 12 6 0.000000495 0.000000170 0.000000385 13 6 0.000000056 0.000000348 0.000000151 14 6 -0.000000180 0.000000698 0.000000177 15 6 -0.000000623 0.000000826 -0.000000057 16 6 -0.000000201 0.000000493 0.000000071 17 6 -0.000000052 0.000000294 0.000000077 18 6 -0.000000184 -0.000000069 -0.000000089 19 6 -0.000000500 -0.000001741 -0.000001061 20 6 -0.000000217 -0.000000502 -0.000000358 21 6 -0.000000067 -0.000000685 -0.000000320 22 6 -0.000000090 -0.000001126 -0.000000545 23 6 -0.000000341 -0.000001373 -0.000000746 24 6 -0.000000498 -0.000001199 -0.000000739 25 6 -0.000000438 -0.000000772 -0.000000566 26 6 -0.000000013 0.000000562 0.000000233 27 6 -0.000000206 0.000000376 0.000000043 28 6 -0.000000199 0.000000571 0.000000087 29 6 -0.000000064 0.000000953 0.000000360 30 6 0.000000129 0.000001153 0.000000552 31 6 0.000000192 0.000000942 0.000000486 32 1 0.000001045 -0.000001185 0.000000153 33 1 0.000000960 0.000000191 0.000000680 34 1 -0.000000146 -0.000000150 -0.000000175 35 1 -0.000000033 0.000000954 0.000000388 36 1 -0.000000028 0.000000281 0.000000096 37 1 0.000000081 -0.000000483 -0.000000149 38 1 -0.000000025 -0.000001233 -0.000000535 39 1 -0.000000672 -0.000001393 -0.000000967 40 1 -0.000000555 -0.000000637 -0.000000599 41 1 -0.000000314 0.000000068 -0.000000164 42 1 -0.000000085 0.000001106 0.000000396 43 1 0.000000267 0.000001452 0.000000753 44 1 0.000000679 0.000000477 0.000000602 45 1 0.000000543 0.000000049 0.000000352 46 1 -0.000000824 0.000000570 -0.000000268 47 1 -0.000000810 0.000001079 -0.000000048 48 1 -0.000000683 0.000001042 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 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 0.000000078 RMS 0.000000014 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= -1.00D-11 DEPred=-6.45D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.19324432D-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= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00000 0.00000 1.27260 D6 -0.83468 0.00000 0.00000 0.00000 0.00000 -0.83468 D7 -2.93359 0.00000 0.00000 0.00000 0.00000 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00000 0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 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0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000006 0.000004 NO Predicted change in Energy=-8.078634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926468 6.673992 2 9 0 -1.988324 10.819608 2.821627 3 9 0 2.368700 9.374726 -0.053919 4 8 0 1.084362 8.418119 4.471000 5 7 0 1.125689 11.198095 5.088915 6 7 0 2.144345 10.918959 5.933735 7 7 0 2.700485 12.625135 4.565931 8 7 0 -0.492536 7.381475 6.490039 9 7 0 3.769637 4.254564 11.989583 10 6 0 3.060426 11.797973 5.581526 11 6 0 1.478398 12.214614 4.284373 12 6 0 -0.101727 10.427986 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374188 15 6 0 -1.369558 7.118390 3.444121 16 6 0 -1.478634 7.879731 5.803599 17 6 0 -2.193953 7.228468 8.034313 18 6 0 -0.874663 7.012507 7.765521 19 6 0 2.985510 4.722260 11.278221 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114464 6.371084 10.060133 22 6 0 0.818281 5.809770 10.914036 23 6 0 2.013883 5.301507 10.396974 24 6 0 2.264298 5.361363 9.023446 25 6 0 1.322283 5.921855 8.177759 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179542 9.294251 1.966894 28 6 0 1.284301 9.733449 0.659017 29 6 0 0.321851 10.524086 0.058195 30 6 0 -0.789950 10.885361 0.808464 31 6 0 -0.892051 10.445693 2.114858 32 1 0 4.019541 11.849486 6.077673 33 1 0 0.822109 12.620306 3.528130 34 1 0 0.911358 7.972165 5.323314 35 1 0 -2.207658 8.975381 4.141056 36 1 0 -2.744228 7.002628 8.934913 37 1 0 -1.027499 6.781870 10.475329 38 1 0 0.628982 5.770640 11.980292 39 1 0 3.191460 4.967045 8.624156 40 1 0 1.510917 5.962845 7.112281 41 1 0 1.954264 8.676513 2.399715 42 1 0 0.442377 10.846403 -0.968794 43 1 0 -1.578163 11.502467 0.394364 44 1 0 -0.929910 11.080876 4.842119 45 1 0 -0.239444 10.104763 6.147350 46 1 0 -0.487757 6.499153 3.616992 47 1 0 -2.260831 6.514978 3.627515 48 1 0 -1.377739 7.428454 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482504 3.870520 5.596292 2.848121 0.000000 6 N 5.978576 5.174365 6.187648 3.085022 1.352516 7 N 7.666079 5.318595 5.658467 4.507754 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375887 9 N 9.341927 12.661175 13.161482 9.004165 10.140133 10 C 7.255821 5.836447 6.173236 4.069583 2.084640 11 C 6.630209 4.012958 5.261024 3.821448 1.343503 12 C 4.118018 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697670 3.803865 5.594810 2.960659 5.057232 16 C 1.734486 4.218392 7.165717 2.938475 4.278413 17 C 1.718345 6.333299 9.531197 4.985962 5.954270 18 C 2.539999 6.338482 8.788807 4.082572 5.355817 19 C 8.187284 11.551219 12.265532 7.975713 9.148928 20 C 3.984752 7.620256 9.489284 4.755735 6.054832 21 C 4.699586 8.700385 10.838912 6.071734 7.039249 22 C 6.072198 9.922833 11.636526 6.956077 7.941069 23 C 6.758094 10.190829 11.222218 6.759767 7.983366 24 C 6.291534 9.291921 9.925550 5.608990 7.130526 25 C 4.977336 7.977234 8.987649 4.475266 6.117051 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948673 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671838 32 H 8.044497 6.910639 6.815140 4.792802 3.126712 33 H 6.809614 3.411773 5.075116 4.314644 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241528 35 H 2.847754 2.278196 6.220959 3.355115 4.117049 36 H 2.453566 7.246585 10.609805 6.048821 6.882579 37 H 4.423287 8.706645 11.363192 6.571852 7.290591 38 H 6.768761 10.780702 12.682204 7.975336 8.786072 39 H 7.115191 9.734065 9.767987 5.796420 7.455959 40 H 4.919351 7.364955 7.983179 3.631348 5.625855 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506213 5.763784 5.426073 44 H 4.183480 2.295843 6.145157 3.359359 2.073677 45 H 3.538794 3.824922 6.766913 2.721650 2.044321 46 H 4.193417 4.642267 5.468441 2.623608 5.181681 47 H 3.433356 4.387887 6.569906 3.940016 5.961190 48 H 4.592863 3.471640 4.882132 3.367358 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447067 6.433781 0.000000 9 N 9.150357 11.239224 7.628150 0.000000 10 C 1.317543 1.358377 5.740591 9.923165 0.000000 11 C 2.200591 1.319582 5.666460 11.312932 2.087823 12 C 2.440103 3.603158 3.364690 10.017020 3.477429 13 C 3.301023 4.419558 2.966893 9.999314 4.297001 14 C 4.615760 5.900851 2.476366 10.045212 5.734272 15 C 5.743694 6.938872 3.180566 10.374861 6.789091 16 C 4.730732 6.443269 1.300711 8.885526 6.000417 17 C 6.070665 8.069028 2.302828 7.749366 7.382752 18 C 5.265949 7.383810 1.381671 6.857002 6.569281 19 C 8.226187 10.372632 6.488059 1.157424 9.084253 20 C 5.639489 7.872997 2.467409 5.383526 6.861176 21 C 6.543130 8.787682 3.729531 4.825835 7.719389 22 C 7.257110 9.502122 4.874448 3.505135 8.325950 23 C 7.175882 9.386587 5.086506 2.591364 8.154009 24 C 6.359841 8.533585 4.254308 3.505570 7.342383 25 C 5.539176 7.738133 2.876187 4.826946 6.655098 26 C 4.021789 4.375266 4.426475 11.336558 4.656873 27 C 4.393899 4.490327 5.187812 11.513528 4.782458 28 C 5.474282 5.062746 6.533739 12.828749 5.625653 29 C 6.164364 5.512892 7.204710 13.912302 6.295217 30 C 5.905897 5.415579 6.681763 13.775874 6.200030 31 C 4.901786 4.864569 5.356422 12.552753 5.428491 32 H 2.098323 2.151024 6.363333 9.627875 1.081073 33 H 3.229524 2.146008 6.160076 12.258456 3.146860 34 H 3.252147 5.042294 1.918614 8.150427 4.395676 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945708 8.963564 3.345303 7.701513 8.242241 37 H 6.913911 9.108380 4.065495 5.629633 8.113059 38 H 8.084699 10.307666 5.830564 3.487448 9.120574 39 H 6.615141 8.680817 4.894462 3.488268 7.479061 40 H 5.133543 7.230842 2.532492 5.639868 6.228395 41 H 4.189749 4.565189 4.939099 10.715166 4.592497 42 H 7.109632 6.236674 8.277317 14.914507 7.118030 43 H 6.699417 6.080228 7.437635 14.682649 6.964946 44 H 3.266326 3.954842 4.073390 10.943972 4.121131 45 H 2.528042 4.182863 2.756409 9.188539 3.751833 46 H 5.641803 6.970869 3.005480 9.657322 6.672817 47 H 6.642234 7.926493 3.474439 10.554629 7.748804 48 H 6.090221 6.952534 4.187046 11.338842 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391517 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898167 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239465 4.809278 4.825168 3.916770 4.664934 18 C 6.687093 4.391052 4.274783 3.672811 4.350935 19 C 10.359568 8.947384 8.921854 8.919596 9.277994 20 C 7.392662 5.362209 5.284583 4.937097 5.489383 21 C 8.369197 6.395323 6.521590 6.142874 6.775348 22 C 9.241764 7.469146 7.585668 7.340092 7.892956 23 C 9.243467 7.657818 7.619680 7.538486 7.942978 24 C 8.369199 6.821626 6.595834 6.599880 6.886285 25 C 7.401462 5.630771 5.344812 5.240321 5.575395 26 C 3.313429 2.515640 1.525462 2.537343 2.997909 27 C 3.740125 3.584094 2.536407 3.621033 3.662579 28 C 4.397392 4.719193 3.806082 4.763614 4.651699 29 C 4.696388 5.076714 4.348454 5.118537 5.091574 30 C 4.358240 4.386371 3.844265 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221891 6.638354 7.639454 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404464 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737900 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661441 37 H 8.609422 6.547554 6.810293 6.305181 7.047562 38 H 10.073404 8.327021 8.544627 8.268862 8.869995 39 H 8.619487 7.278190 6.937798 7.076264 7.229380 40 H 6.861686 5.149958 4.633837 4.619383 4.804979 41 H 4.036898 3.830739 2.733548 3.865124 3.816585 42 H 5.526400 6.123677 5.431264 6.168389 6.054338 43 H 4.998189 5.062707 4.689753 5.088635 5.344592 44 H 2.719630 1.089644 2.184942 2.812686 4.224806 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080925 4.222873 2.784297 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254421 5.761673 10.287690 6.766974 27 C 4.877200 7.243031 6.561265 10.529265 7.377178 28 C 6.126729 8.530426 7.909934 11.864806 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219306 7.962840 12.722174 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764398 32 H 6.787047 7.986849 7.085086 8.883258 7.166553 33 H 5.739706 7.646844 7.230624 11.274898 8.085941 34 H 2.439525 4.188742 3.174144 7.094005 3.779776 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184582 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773814 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659597 13.610902 9.864587 44 H 3.387163 5.160325 5.010086 9.858291 6.122575 45 H 2.569928 3.956489 3.547398 8.105399 4.479179 46 H 2.769311 4.791214 4.198038 8.597404 5.102099 47 H 2.685093 4.464685 4.392276 9.448345 5.588343 48 H 3.436944 5.698710 5.407162 10.257750 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031442 9.070347 9.025228 7.924654 6.718119 27 C 8.701717 9.608510 9.365062 8.151026 7.068824 28 C 10.081816 10.989897 10.723908 9.488899 8.429779 29 C 10.838660 11.845695 11.705924 10.526278 9.386624 30 C 10.316412 11.422373 11.444668 10.359966 9.132602 31 C 8.962950 10.091707 10.173522 9.140106 7.882078 32 H 7.934915 8.373568 8.096608 7.338542 6.842688 33 H 9.088289 10.046642 10.107727 9.217953 8.169361 34 H 5.104236 5.995064 5.838665 4.726279 3.538430 35 H 6.797006 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680459 7.413511 6.432211 42 H 11.915359 12.911647 12.743476 11.543392 10.425202 43 H 11.040861 12.198904 12.304752 11.266709 10.006850 44 H 7.076352 8.228542 8.539522 7.771698 6.543268 45 H 5.409792 6.502849 6.797651 6.086090 4.904923 46 H 6.455216 7.444988 7.325348 6.172367 4.940659 47 H 6.782785 7.941765 8.097609 7.136084 5.821960 48 H 7.837323 8.942434 8.944949 7.838054 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428140 7.187747 7.198979 33 H 3.166886 3.691592 4.096264 4.084708 3.606293 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308991 8.318701 9.600879 10.029837 9.215964 37 H 8.331248 9.142021 10.507912 11.150856 10.504444 38 H 10.045614 10.629539 12.012684 12.838457 12.368649 39 H 8.148558 8.190951 9.476250 10.606180 10.581263 40 H 5.904608 6.138655 7.477528 8.484039 8.322455 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026279 4.983559 0.000000 35 H 2.828095 7.126638 4.779188 3.483164 0.000000 36 H 7.861196 8.797978 8.573818 5.229432 5.211595 37 H 9.129042 8.395995 9.261314 5.631982 6.806414 38 H 11.022543 9.126291 10.880913 7.017251 8.931434 39 H 9.437246 7.385005 9.495036 5.012502 8.081795 40 H 7.130527 6.481987 7.592257 2.756309 5.633058 41 H 3.363428 5.278305 4.255420 3.182953 4.521414 42 H 3.383810 7.965863 4.849046 6.933383 6.052601 43 H 2.132515 7.984655 4.102604 6.554029 4.562908 44 H 2.800508 5.158916 2.676935 3.644982 2.560711 45 H 4.099162 4.603028 3.783538 2.559561 3.028958 46 H 4.242055 7.415979 6.260363 2.653078 3.060131 47 H 4.428567 8.596704 6.840279 3.880968 2.513987 48 H 3.069159 7.887765 5.750831 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951772 4.298338 0.000000 40 H 4.744407 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098907 7.350815 5.456082 42 H 11.091098 12.233107 13.909602 11.582271 9.502351 43 H 9.723643 11.145094 13.113316 11.540820 9.239060 44 H 6.055974 7.086891 9.032290 8.286641 6.107824 45 H 4.864945 5.513080 7.318606 6.655961 4.598950 46 H 5.798744 6.885349 8.468921 6.399663 4.061942 47 H 5.351630 6.963109 8.869833 7.555793 5.164739 48 H 6.691868 8.110827 9.929623 8.105697 5.719937 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490863 6.386952 6.050410 4.763257 4.411893 47 H 4.893542 6.869835 5.982838 4.908568 4.829299 48 H 3.558074 5.131262 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450260700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2836 2414. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000003 0.000000696 0.000000265 2 9 0.000000344 0.000001158 0.000000687 3 9 -0.000000424 0.000000376 -0.000000085 4 8 -0.000000142 -0.000000049 -0.000000127 5 7 0.000000621 -0.000000122 0.000000287 6 7 0.000000904 -0.000000633 0.000000475 7 7 0.000000971 -0.000000694 0.000000419 8 7 -0.000000125 0.000000124 -0.000000123 9 7 -0.000000386 -0.000002172 -0.000001088 10 6 0.000000931 -0.000000750 0.000000147 11 6 0.000001144 0.000000062 0.000000436 12 6 0.000000411 0.000000108 0.000000389 13 6 0.000000046 0.000000312 0.000000185 14 6 -0.000000152 0.000000706 0.000000198 15 6 -0.000000653 0.000000838 -0.000000051 16 6 -0.000000241 0.000000531 0.000000061 17 6 -0.000000065 0.000000244 0.000000028 18 6 -0.000000232 -0.000000088 0.000000017 19 6 -0.000000636 -0.000001688 -0.000001191 20 6 -0.000000236 -0.000000501 -0.000000390 21 6 -0.000000081 -0.000000734 -0.000000276 22 6 -0.000000054 -0.000001187 -0.000000588 23 6 -0.000000286 -0.000001391 -0.000000706 24 6 -0.000000491 -0.000001152 -0.000000654 25 6 -0.000000387 -0.000000760 -0.000000566 26 6 0.000000021 0.000000558 0.000000242 27 6 -0.000000180 0.000000353 0.000000024 28 6 -0.000000220 0.000000577 0.000000080 29 6 -0.000000049 0.000000953 0.000000367 30 6 0.000000143 0.000001158 0.000000547 31 6 0.000000152 0.000000964 0.000000461 32 1 0.000001014 -0.000001202 0.000000150 33 1 0.000000969 0.000000167 0.000000687 34 1 -0.000000189 -0.000000129 -0.000000172 35 1 -0.000000023 0.000000969 0.000000380 36 1 -0.000000031 0.000000261 0.000000087 37 1 0.000000053 -0.000000521 -0.000000153 38 1 -0.000000057 -0.000001264 -0.000000548 39 1 -0.000000656 -0.000001336 -0.000000973 40 1 -0.000000532 -0.000000598 -0.000000608 41 1 -0.000000323 0.000000059 -0.000000162 42 1 -0.000000086 0.000001104 0.000000402 43 1 0.000000272 0.000001460 0.000000759 44 1 0.000000675 0.000000497 0.000000605 45 1 0.000000552 0.000000045 0.000000368 46 1 -0.000000805 0.000000567 -0.000000261 47 1 -0.000000799 0.000001084 -0.000000044 48 1 -0.000000683 0.000001042 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002172 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 0.000000424 RMS 0.000000085 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 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.71117118D-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= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.486733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978216 7.926404 6.673971 2 9 0 -1.988318 10.819638 2.821643 3 9 0 2.368668 9.374707 -0.053934 4 8 0 1.084349 8.418104 4.470989 5 7 0 1.125717 11.198068 5.088921 6 7 0 2.144361 10.918920 5.933751 7 7 0 2.700549 12.625064 4.565926 8 7 0 -0.492540 7.381490 6.490042 9 7 0 3.769665 4.254656 11.989605 10 6 0 3.060464 11.797908 5.581534 11 6 0 1.478454 12.214567 4.284367 12 6 0 -0.101713 10.427982 5.116299 13 6 0 -0.055012 9.191335 4.180185 14 6 0 -1.351371 8.339606 4.374190 15 6 0 -1.369594 7.118410 3.444112 16 6 0 -1.478645 7.879727 5.803597 17 6 0 -2.193974 7.228406 8.034291 18 6 0 -0.874674 7.012490 7.765514 19 6 0 2.985531 4.722332 11.278238 20 6 0 0.120902 6.429463 8.682174 21 6 0 -0.114501 6.371028 10.060123 22 6 0 0.818252 5.809735 10.914032 23 6 0 2.013895 5.301555 10.396985 24 6 0 2.264343 5.361471 9.023465 25 6 0 1.322319 5.921940 8.177772 26 6 0 0.070364 9.649151 2.730454 27 6 0 1.179523 9.294242 1.966886 28 6 0 1.284279 9.733443 0.659010 29 6 0 0.321838 10.524097 0.058198 30 6 0 -0.789954 10.885384 0.808475 31 6 0 -0.892053 10.445711 2.114867 32 1 0 4.019578 11.849405 6.077686 33 1 0 0.822179 12.620264 3.528115 34 1 0 0.911349 7.972161 5.323309 35 1 0 -2.207666 8.975404 4.141071 36 1 0 -2.744254 7.002536 8.934880 37 1 0 -1.027569 6.781750 10.475309 38 1 0 0.628926 5.770558 11.980281 39 1 0 3.191538 4.967217 8.624187 40 1 0 1.510981 5.962975 7.112301 41 1 0 1.954238 8.676490 2.399699 42 1 0 0.442362 10.846417 -0.968791 43 1 0 -1.578160 11.502503 0.394382 44 1 0 -0.929885 11.080887 4.842126 45 1 0 -0.239435 10.104757 6.147353 46 1 0 -0.487797 6.499163 3.616968 47 1 0 -2.260871 6.515006 3.627510 48 1 0 -1.377782 7.428484 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918448 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647509 4.234263 4.799947 0.000000 5 N 5.482558 3.870526 5.596296 2.848114 0.000000 6 N 5.978619 5.174371 6.187672 3.085025 1.352516 7 N 7.666135 5.318605 5.658451 4.507729 2.188592 8 N 2.551342 5.245508 7.415056 2.763644 4.375862 9 N 9.341927 12.661156 13.161480 9.004156 10.140063 10 C 7.255868 5.836456 6.173248 4.069571 2.084640 11 C 6.630269 4.012967 5.261002 3.821423 1.343503 12 C 4.118071 2.996350 5.826104 2.421317 1.449264 13 C 4.045262 2.869613 4.882174 1.407336 2.499380 14 C 2.847166 2.994439 5.875237 2.438906 3.849365 15 C 3.697636 3.803863 5.594802 2.960662 5.057231 16 C 1.734487 4.218399 7.165714 2.938475 4.278417 17 C 1.718345 6.333320 9.531196 4.985971 5.954307 18 C 2.539999 6.338488 8.788806 4.082575 5.355817 19 C 8.187285 11.551203 12.265530 7.975705 9.148864 20 C 3.984752 7.620254 9.489284 4.755734 6.054809 21 C 4.699584 8.700397 10.838929 6.071754 7.039269 22 C 6.072197 9.922838 11.636542 6.956091 7.941070 23 C 6.758095 10.190817 11.222217 6.759761 7.983312 24 C 6.291537 9.291895 9.925530 5.608961 7.130426 25 C 4.977339 7.977210 8.987627 4.475233 6.116959 26 C 5.273805 2.369922 3.620821 2.360741 3.012520 27 C 6.427630 3.618378 2.346115 2.654657 3.657124 28 C 7.590390 4.070221 1.346432 4.037483 4.668445 29 C 7.836251 3.613972 2.350146 4.948672 5.138933 30 C 6.924457 2.343768 3.605938 4.797342 4.699977 31 C 5.611098 1.356890 4.059933 3.683567 3.671843 32 H 8.044540 6.910648 6.815159 4.792793 3.126712 33 H 6.809680 3.411781 5.075071 4.314614 2.133282 34 H 4.117657 4.772267 5.745056 0.977366 3.241507 35 H 2.847758 2.278202 6.220961 3.355115 4.117050 36 H 2.453565 7.246611 10.609805 6.048832 6.882628 37 H 4.423283 8.706675 11.363223 6.571889 7.290658 38 H 6.768758 10.780715 12.682230 7.975362 8.786098 39 H 7.115195 9.734025 9.767951 5.796371 7.455818 40 H 4.919358 7.364917 7.983137 3.631282 5.625718 41 H 6.569714 4.507202 2.584488 2.261352 3.778455 42 H 8.867843 4.502923 2.591051 5.991665 6.106267 43 H 7.360834 2.554630 4.506214 5.763783 5.426079 44 H 4.183548 2.295840 6.145154 3.359359 2.073678 45 H 3.538852 3.824918 6.766915 2.721654 2.044320 46 H 4.193384 4.642263 5.468425 2.623610 5.181677 47 H 3.433301 4.387888 6.569898 3.940018 5.961189 48 H 4.592832 3.471633 4.882127 3.367364 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447035 6.433747 0.000000 9 N 9.150268 11.239117 7.628150 0.000000 10 C 1.317543 1.358377 5.740555 9.923053 0.000000 11 C 2.200592 1.319582 5.666433 11.312848 2.087823 12 C 2.440102 3.603158 3.364674 10.016979 3.477428 13 C 3.301028 4.419548 2.966885 9.999300 4.296998 14 C 4.615759 5.900844 2.476369 10.045216 5.734267 15 C 5.743698 6.938859 3.180586 10.374899 6.789086 16 C 4.730730 6.443268 1.300710 8.885527 6.000413 17 C 6.070693 8.069066 2.302828 7.749367 7.382783 18 C 5.265940 7.383804 1.381671 6.857002 6.569269 19 C 8.226105 10.372536 6.488060 1.157424 9.084152 20 C 5.639454 7.872963 2.467410 5.383526 6.861136 21 C 6.543144 8.787701 3.729535 4.825834 7.719404 22 C 7.257102 9.502116 4.874451 3.505135 8.325939 23 C 7.175811 9.386507 5.086507 2.591363 8.153924 24 C 6.359715 8.533447 4.254306 3.505569 7.342235 25 C 5.539061 7.738012 2.876184 4.826946 6.654968 26 C 4.021802 4.375258 4.426471 11.336546 4.656878 27 C 4.393918 4.490312 5.187808 11.513521 4.782465 28 C 5.474303 5.062735 6.533736 12.828743 5.625664 29 C 6.164382 5.512888 7.204707 13.912292 6.295229 30 C 5.905911 5.415582 6.681761 13.775861 6.200042 31 C 4.901797 4.864571 5.356418 12.552738 5.428500 32 H 2.098322 2.151024 6.363294 9.627744 1.081073 33 H 3.229524 2.146008 6.160053 12.258381 3.146859 34 H 3.252130 5.042258 1.918610 8.150418 4.395647 35 H 5.092259 6.131158 3.316607 10.936793 6.147736 36 H 6.945747 8.963619 3.345303 7.701515 8.242286 37 H 6.913977 9.108457 4.065501 5.629631 8.113131 38 H 8.084721 10.307693 5.830567 3.487447 9.120597 39 H 6.614967 8.680620 4.894458 3.488268 7.478853 40 H 5.133375 7.230666 2.532487 5.639867 6.228209 41 H 4.189769 4.565167 4.939095 10.715162 4.592500 42 H 7.109651 6.236672 8.277315 14.914499 7.118044 43 H 6.699429 6.080236 7.437634 14.682634 6.964959 44 H 3.266324 3.954848 4.073381 10.943932 4.121133 45 H 2.528037 4.182865 2.756389 9.188497 3.751832 46 H 5.641807 6.970848 3.005508 9.657372 6.672808 47 H 6.642235 7.926482 3.474461 10.554676 7.748798 48 H 6.090229 6.952522 4.187063 11.338881 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799094 2.544344 1.563210 0.000000 15 C 5.898155 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976898 2.526364 1.506948 2.481667 17 C 7.239507 4.809316 4.825182 3.916769 4.664917 18 C 6.687092 4.391059 4.274786 3.672813 4.350940 19 C 10.359493 8.947346 8.921840 8.919599 9.278029 20 C 7.392637 5.362199 5.284580 4.937100 5.489401 21 C 8.369219 6.395346 6.521606 6.142880 6.775356 22 C 9.241764 7.469153 7.585677 7.340098 7.892972 23 C 9.243405 7.657787 7.619669 7.538489 7.943010 24 C 8.369087 6.821562 6.595804 6.599881 6.886329 25 C 7.401361 5.630711 5.344781 5.240321 5.575436 26 C 3.313416 2.515640 1.525462 2.537342 2.997905 27 C 3.740104 3.584095 2.536407 3.621031 3.662572 28 C 4.397374 4.719193 3.806082 4.763612 4.651691 29 C 4.696377 5.076713 4.348454 5.118537 5.091567 30 C 4.358237 4.386370 3.844265 4.417070 4.633860 31 C 3.668090 3.103795 2.557271 3.122690 3.614674 32 H 3.131557 4.464275 5.221889 6.638349 7.639451 33 H 1.080373 2.860421 3.598919 4.874854 5.922949 34 H 4.404432 2.664621 1.930537 2.481077 3.076195 35 H 4.909195 2.737899 2.163811 1.091708 2.153264 36 H 8.162341 5.770465 5.884725 4.952552 5.661418 37 H 8.609497 6.547611 6.810327 6.305190 7.047557 38 H 10.073433 8.327046 8.544647 8.268870 8.870005 39 H 8.619326 7.278100 6.937752 7.076262 7.229435 40 H 6.861536 5.149864 4.633783 4.619381 4.805034 41 H 4.036872 3.830741 2.733548 3.865121 3.816579 42 H 5.526390 6.123677 5.431264 6.168389 6.054331 43 H 4.998191 5.062706 4.689754 5.088637 5.344589 44 H 2.719637 1.089644 2.184943 2.812692 4.224809 45 H 3.297447 1.089273 2.176718 2.737931 4.183664 46 H 6.080905 4.222875 2.784296 2.169418 1.091289 47 H 6.848286 4.710609 3.511980 2.171149 1.091836 48 H 5.884169 4.244413 2.834416 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500913 3.716476 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933609 3.763208 2.452062 2.418972 25 C 4.161134 3.753899 2.487174 3.717286 1.398358 26 C 3.869690 6.254432 5.761675 10.287679 6.766972 27 C 4.877198 7.243035 6.561265 10.529259 7.377176 28 C 6.126728 8.530430 7.909935 11.864800 8.754478 29 C 6.576021 8.989380 8.553698 12.909106 9.548789 30 C 5.870223 8.219318 7.962844 12.722163 9.092856 31 C 4.531567 6.861897 6.611892 11.478680 7.764396 32 H 6.787041 7.986875 7.085070 8.883139 7.166505 33 H 5.739713 7.646891 7.230629 11.274832 8.085922 34 H 2.439527 4.188750 3.174147 7.093997 3.779775 35 H 2.120371 4.267241 4.332030 9.797809 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742001 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644079 2.673056 3.401434 39 H 6.184581 5.870663 4.631904 2.673274 3.401518 40 H 3.784772 4.022197 2.686916 4.590046 2.148123 41 H 4.899596 7.145155 6.289961 9.773811 6.919519 42 H 7.639159 10.054638 9.629208 13.927018 10.618566 43 H 6.511070 8.775839 8.659602 13.610890 9.864586 44 H 3.387180 5.160373 5.010099 9.858257 6.122570 45 H 2.569936 3.956533 3.547406 8.105361 4.479168 46 H 2.769311 4.791197 4.198048 8.597452 5.102125 47 H 2.685088 4.464654 4.392279 9.448389 5.588362 48 H 3.436943 5.698694 5.407168 10.257786 6.537294 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031458 9.070358 9.025220 7.924628 6.718093 27 C 8.701734 9.608524 9.365057 8.151002 7.068799 28 C 10.081833 10.989911 10.723905 9.488877 8.429756 29 C 10.838676 11.845707 11.705918 10.526256 9.386602 30 C 10.316426 11.422383 11.444660 10.359943 9.132580 31 C 8.962964 10.091715 10.173512 9.140080 7.882054 32 H 7.934925 8.373550 8.096508 7.338376 6.842544 33 H 9.088315 10.046646 10.107674 9.217852 8.169272 34 H 5.104253 5.995076 5.838658 4.726251 3.538398 35 H 6.797006 8.065397 8.393760 7.543020 6.170851 36 H 2.929262 4.246323 5.260330 5.271336 4.275268 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867365 3.388148 2.140540 1.082824 41 H 8.262986 9.055529 8.680457 7.413488 6.432185 42 H 11.915374 12.911659 12.743471 11.543372 10.425182 43 H 11.040874 12.198911 12.304743 11.266685 10.006830 44 H 7.076377 8.228552 8.539495 7.771642 6.543218 45 H 5.409817 6.502856 6.797619 6.086024 4.904859 46 H 6.455232 7.445013 7.325391 6.172425 4.940713 47 H 6.782783 7.941776 8.097647 7.136143 5.822016 48 H 7.837332 8.942452 8.944981 7.838096 6.554934 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625066 5.611903 6.428157 7.187765 7.198994 33 H 3.166860 3.691552 4.096223 4.084677 3.606275 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037548 4.989295 5.046454 4.094403 36 H 7.309004 8.318707 9.600883 10.029845 9.215979 37 H 8.331280 9.142053 10.507943 11.150887 10.504474 38 H 10.045635 10.629562 12.012707 12.838478 12.368667 39 H 8.148516 8.190910 9.476212 10.606142 10.581225 40 H 5.904562 6.138607 7.477485 8.484000 8.322418 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040811 45 H 3.461033 4.488506 5.708020 6.129330 5.423659 46 H 3.319619 3.648998 4.727614 5.433272 5.217074 47 H 4.007771 4.724207 5.633686 5.956776 5.404698 48 H 2.671906 3.194782 3.927231 4.236240 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465169 0.000000 33 H 3.108785 4.161478 0.000000 34 H 4.434502 5.026250 4.983527 0.000000 35 H 2.828099 7.126635 4.779193 3.483165 0.000000 36 H 7.861214 8.798018 8.573881 5.229441 5.211596 37 H 9.129073 8.396066 9.261389 5.632015 6.806417 38 H 11.022560 9.126310 10.880944 7.017271 8.931434 39 H 9.437206 7.384770 9.494890 5.012458 8.081787 40 H 7.130487 6.481786 7.592124 2.756243 5.633052 41 H 3.363428 5.278315 4.255378 3.182954 4.521414 42 H 3.383810 7.965883 4.849015 6.933384 6.052605 43 H 2.132516 7.984671 4.102597 6.554029 4.562915 44 H 2.800504 5.158916 2.676946 3.644977 2.560715 45 H 4.099159 4.603025 3.783545 2.559555 3.028951 46 H 4.242048 7.415973 6.260336 2.653099 3.060131 47 H 4.428566 8.596698 6.840267 3.880982 2.513988 48 H 3.069153 7.887768 5.750809 3.754162 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317040 0.000000 38 H 4.708565 2.455896 0.000000 39 H 6.282728 4.951772 4.298338 0.000000 40 H 4.744418 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814573 10.098933 7.350773 5.456029 42 H 11.091106 12.233137 13.909623 11.582235 9.502315 43 H 9.723661 11.145123 13.113333 11.540783 9.239026 44 H 6.056031 7.086951 9.032317 8.286559 6.107744 45 H 4.864998 5.513142 7.318633 6.655869 4.598852 46 H 5.798721 6.885350 8.468940 6.399734 4.062014 47 H 5.351591 6.963084 8.869832 7.555871 5.164821 48 H 6.691846 8.110825 9.929635 8.105750 5.719987 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975349 4.514472 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490850 6.386939 6.050402 4.763260 4.411898 47 H 4.893535 6.869830 5.982837 4.908573 4.829299 48 H 3.558073 5.131256 4.544432 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457650320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2929 902. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000000781 0.000000303 2 9 0.000000401 0.000001084 0.000000703 3 9 -0.000000406 0.000000392 -0.000000089 4 8 -0.000000159 -0.000000070 -0.000000025 5 7 0.000000823 -0.000000199 0.000000400 6 7 0.000000666 -0.000000614 -0.000000094 7 7 0.000001144 -0.000000455 0.000000442 8 7 -0.000000216 -0.000000005 -0.000000022 9 7 -0.000000585 -0.000002105 -0.000001271 10 6 0.000000964 -0.000000824 0.000000448 11 6 0.000000875 -0.000000193 0.000000642 12 6 0.000000522 0.000000186 0.000000437 13 6 0.000000143 0.000000391 0.000000147 14 6 -0.000000230 0.000000625 0.000000205 15 6 -0.000000616 0.000000913 -0.000000026 16 6 -0.000000243 0.000000432 0.000000091 17 6 -0.000000169 0.000000356 0.000000103 18 6 -0.000000081 -0.000000052 -0.000000354 19 6 -0.000000097 -0.000001971 -0.000000676 20 6 -0.000000199 -0.000000499 -0.000000232 21 6 -0.000000149 -0.000000644 -0.000000399 22 6 -0.000000270 -0.000001010 -0.000000471 23 6 -0.000000397 -0.000001346 -0.000000831 24 6 -0.000000473 -0.000001221 -0.000000951 25 6 -0.000000428 -0.000000749 -0.000000650 26 6 -0.000000144 0.000000590 0.000000196 27 6 -0.000000161 0.000000392 -0.000000002 28 6 -0.000000145 0.000000556 0.000000123 29 6 -0.000000123 0.000000968 0.000000329 30 6 0.000000162 0.000001137 0.000000579 31 6 0.000000162 0.000000952 0.000000521 32 1 0.000001067 -0.000001150 0.000000145 33 1 0.000000927 0.000000204 0.000000619 34 1 -0.000000177 -0.000000134 -0.000000196 35 1 -0.000000029 0.000000996 0.000000351 36 1 -0.000000017 0.000000306 0.000000086 37 1 0.000000142 -0.000000504 -0.000000155 38 1 -0.000000005 -0.000001234 -0.000000468 39 1 -0.000000646 -0.000001430 -0.000000961 40 1 -0.000000579 -0.000000664 -0.000000546 41 1 -0.000000315 0.000000084 -0.000000174 42 1 -0.000000085 0.000001108 0.000000396 43 1 0.000000270 0.000001441 0.000000756 44 1 0.000000649 0.000000469 0.000000565 45 1 0.000000523 0.000000059 0.000000342 46 1 -0.000000809 0.000000544 -0.000000269 47 1 -0.000000805 0.000001068 -0.000000060 48 1 -0.000000680 0.000001042 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000309 RMS 0.000000068 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= 6.59D-11 DEPred=-5.49D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-8.40009689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362057D-03 Quartic linear search produced a step of -0.81659. Iteration 1 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000272 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.586328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978192 7.926475 6.673996 2 9 0 -1.988321 10.819615 2.821629 3 9 0 2.368694 9.374715 -0.053921 4 8 0 1.084363 8.418123 4.471003 5 7 0 1.125692 11.198101 5.088909 6 7 0 2.144352 10.918966 5.933725 7 7 0 2.700486 12.625138 4.565914 8 7 0 -0.492536 7.381478 6.490043 9 7 0 3.769635 4.254558 11.989582 10 6 0 3.060431 11.797978 5.581509 11 6 0 1.478398 12.214618 4.284364 12 6 0 -0.101724 10.427992 5.116295 13 6 0 -0.055004 9.191341 4.180189 14 6 0 -1.351355 8.339598 4.374192 15 6 0 -1.369552 7.118390 3.444128 16 6 0 -1.478633 7.879736 5.803604 17 6 0 -2.193955 7.228469 8.034315 18 6 0 -0.874665 7.012507 7.765524 19 6 0 2.985508 4.722255 11.278221 20 6 0 0.120903 6.429457 8.682178 21 6 0 -0.114475 6.371062 10.060133 22 6 0 0.818269 5.809747 10.914035 23 6 0 2.013880 5.301502 10.396975 24 6 0 2.264303 5.361377 9.023449 25 6 0 1.322288 5.921869 8.177763 26 6 0 0.070374 9.649149 2.730456 27 6 0 1.179540 9.294248 1.966895 28 6 0 1.284297 9.733442 0.659016 29 6 0 0.321849 10.524081 0.058195 30 6 0 -0.789950 10.885360 0.808465 31 6 0 -0.892050 10.445695 2.114859 32 1 0 4.019549 11.849491 6.077651 33 1 0 0.822105 12.620309 3.528124 34 1 0 0.911357 7.972168 5.323317 35 1 0 -2.207657 8.975381 4.141056 36 1 0 -2.744231 7.002627 8.934914 37 1 0 -1.027517 6.781834 10.475328 38 1 0 0.628963 5.770601 11.980289 39 1 0 3.191472 4.967073 8.624161 40 1 0 1.510929 5.962874 7.112287 41 1 0 1.954261 8.676508 2.399715 42 1 0 0.442374 10.846395 -0.968795 43 1 0 -1.578162 11.502468 0.394364 44 1 0 -0.929908 11.080881 4.842121 45 1 0 -0.239438 10.104772 6.147352 46 1 0 -0.487751 6.499155 3.617005 47 1 0 -2.260825 6.514979 3.627521 48 1 0 -1.377728 7.428452 2.397911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482508 3.870515 5.596292 2.848120 0.000000 6 N 5.978583 5.174360 6.187645 3.085019 1.352516 7 N 7.666083 5.318586 5.658464 4.507753 2.188592 8 N 2.551342 5.245514 7.415058 2.763650 4.375894 9 N 9.341927 12.661177 13.161482 9.004165 10.140143 10 C 7.255828 5.836440 6.173231 4.069581 2.084640 11 C 6.630211 4.012950 5.261026 3.821449 1.343504 12 C 4.118020 2.996349 5.826104 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875237 2.438906 3.849366 15 C 3.697671 3.803872 5.594804 2.960655 5.057231 16 C 1.734486 4.218393 7.165716 2.938475 4.278416 17 C 1.718345 6.333302 9.531196 4.985964 5.954280 18 C 2.539999 6.338485 8.788807 4.082575 5.355828 19 C 8.187285 11.551221 12.265532 7.975713 9.148938 20 C 3.984752 7.620259 9.489285 4.755737 6.054845 21 C 4.699586 8.700394 10.838918 6.071741 7.039274 22 C 6.072198 9.922840 11.636532 6.956083 7.941093 23 C 6.758095 10.190832 11.222218 6.759768 7.983378 24 C 6.291535 9.291918 9.925544 5.608986 7.130525 25 C 4.977337 7.977231 8.987643 4.475261 6.117048 26 C 5.273791 2.369921 3.620821 2.360742 3.012515 27 C 6.427623 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668440 29 C 7.836240 3.613972 2.350146 4.948673 5.138925 30 C 6.924439 2.343768 3.605938 4.797343 4.699968 31 C 5.611077 1.356890 4.059932 3.683567 3.671834 32 H 8.044506 6.910632 6.815131 4.792799 3.126712 33 H 6.809614 3.411763 5.075122 4.314645 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241532 35 H 2.847755 2.278200 6.220956 3.355115 4.117053 36 H 2.453565 7.246588 10.609804 6.048823 6.882591 37 H 4.423286 8.706660 11.363202 6.571864 7.290626 38 H 6.768760 10.780713 12.682212 7.975345 8.786103 39 H 7.115192 9.734057 9.767977 5.796410 7.455948 40 H 4.919353 7.364946 7.983166 3.631334 5.625839 41 H 6.569712 4.507202 2.584488 2.261354 3.778455 42 H 8.867833 4.502923 2.591051 5.991666 6.106259 43 H 7.360814 2.554630 4.506214 5.763784 5.426068 44 H 4.183481 2.295841 6.145160 3.359359 2.073677 45 H 3.538800 3.824922 6.766914 2.721650 2.044321 46 H 4.193415 4.642274 5.468439 2.623604 5.181678 47 H 3.433358 4.387893 6.569897 3.940013 5.961189 48 H 4.592865 3.471649 4.882120 3.367351 5.264868 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447076 6.433788 0.000000 9 N 9.150370 11.239241 7.628149 0.000000 10 C 1.317543 1.358377 5.740600 9.923183 0.000000 11 C 2.200592 1.319582 5.666466 11.312944 2.087823 12 C 2.440103 3.603158 3.364694 10.017025 3.477429 13 C 3.301022 4.419556 2.966894 9.999315 4.296998 14 C 4.615761 5.900850 2.476366 10.045211 5.734271 15 C 5.743691 6.938868 3.180561 10.374852 6.789086 16 C 4.730737 6.443272 1.300711 8.885526 6.000421 17 C 6.070680 8.069040 2.302828 7.749367 7.382767 18 C 5.265964 7.383823 1.381671 6.857002 6.569296 19 C 8.226202 10.372650 6.488058 1.157424 9.084272 20 C 5.639506 7.873013 2.467409 5.383526 6.861194 21 C 6.543162 8.787714 3.729533 4.825834 7.719425 22 C 7.257141 9.502154 4.874450 3.505135 8.325986 23 C 7.175898 9.386604 5.086506 2.591363 8.154029 24 C 6.359841 8.533587 4.254306 3.505569 7.342384 25 C 5.539175 7.738132 2.876185 4.826945 6.655098 26 C 4.021785 4.375261 4.426476 11.336559 4.656867 27 C 4.393895 4.490324 5.187812 11.513528 4.782453 28 C 5.474278 5.062741 6.533739 12.828749 5.625646 29 C 6.164358 5.512884 7.204710 13.912302 6.295208 30 C 5.905892 5.415570 6.681764 13.775875 6.200021 31 C 4.901781 4.864561 5.356423 12.552754 5.428484 32 H 2.098323 2.151024 6.363342 9.627897 1.081073 33 H 3.229524 2.146008 6.160081 12.258467 3.146859 34 H 3.252152 5.042298 1.918614 8.150428 4.395681 35 H 5.092265 6.131158 3.316611 10.936798 6.147741 36 H 6.945724 8.963578 3.345303 7.701515 8.242258 37 H 6.913954 9.108424 4.065498 5.629632 8.113106 38 H 8.084738 10.307708 5.830565 3.487448 9.120619 39 H 6.615129 8.680806 4.894459 3.488268 7.479048 40 H 5.133525 7.230824 2.532488 5.639868 6.228377 41 H 4.189747 4.565189 4.939099 10.715166 4.592494 42 H 7.109626 6.236666 8.277317 14.914507 7.118021 43 H 6.699411 6.080218 7.437636 14.682650 6.964937 44 H 3.266327 3.954843 4.073392 10.943975 4.121132 45 H 2.528043 4.182863 2.756415 9.188543 3.751835 46 H 5.641798 6.970865 3.005472 9.657308 6.672811 47 H 6.642233 7.926489 3.474435 10.554621 7.748801 48 H 6.090215 6.952526 4.187041 11.338831 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918800 2.562605 1.535154 0.000000 16 C 5.462904 2.976891 2.526361 1.506948 2.481667 17 C 7.239475 4.809285 4.825170 3.916770 4.664930 18 C 6.687103 4.391058 4.274785 3.672811 4.350929 19 C 10.359581 8.947389 8.921855 8.919594 9.277985 20 C 7.392675 5.362217 5.284586 4.937097 5.489376 21 C 8.369223 6.395340 6.521599 6.142876 6.775340 22 C 9.241790 7.469161 7.585675 7.340093 7.892947 23 C 9.243480 7.657824 7.619682 7.538485 7.942970 24 C 8.369199 6.821622 6.595830 6.599877 6.886278 25 C 7.401460 5.630767 5.344808 5.240318 5.575389 26 C 3.313426 2.515640 1.525462 2.537342 2.997909 27 C 3.740126 3.584095 2.536407 3.621031 3.662574 28 C 4.397392 4.719194 3.806082 4.763611 4.651694 29 C 4.696384 5.076714 4.348454 5.118536 5.091572 30 C 4.358234 4.386370 3.844265 4.417068 4.633867 31 C 3.668087 3.103795 2.557271 3.122689 3.614681 32 H 3.131557 4.464276 5.221888 6.638354 7.639448 33 H 1.080373 2.860420 3.598935 4.874859 5.922966 34 H 4.404468 2.664632 1.930538 2.481070 3.076171 35 H 4.909195 2.737905 2.163813 1.091708 2.153264 36 H 8.162295 5.770426 5.884710 4.952553 5.661437 37 H 8.609459 6.547579 6.810307 6.305185 7.047555 38 H 10.073438 8.327041 8.544638 8.268865 8.869985 39 H 8.619476 7.278180 6.937790 7.076259 7.229373 40 H 6.861669 5.149943 4.633826 4.619378 4.804974 41 H 4.036901 3.830741 2.733548 3.865121 3.816577 42 H 5.526397 6.123678 5.431264 6.168388 6.054336 43 H 4.998181 5.062707 4.689753 5.088636 5.344597 44 H 2.719630 1.089644 2.184942 2.812687 4.224808 45 H 3.297444 1.089273 2.176718 2.737936 4.183665 46 H 6.080923 4.222872 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511979 2.171149 1.091836 48 H 5.884178 4.244413 2.834412 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533124 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763207 2.452062 2.418972 25 C 4.161134 3.753897 2.487174 3.717286 1.398358 26 C 3.869688 6.254423 5.761674 10.287691 6.766976 27 C 4.877199 7.243031 6.561266 10.529266 7.377179 28 C 6.126728 8.530426 7.909934 11.864806 8.754480 29 C 6.576018 8.989373 8.553696 12.909115 9.548791 30 C 5.870219 8.219307 7.962841 12.722175 9.092859 31 C 4.531562 6.861884 6.611890 11.478694 7.764400 32 H 6.787052 7.986866 7.085102 8.883280 7.166573 33 H 5.739707 7.646851 7.230632 11.274909 8.085951 34 H 2.439523 4.188743 3.174146 7.094006 3.779778 35 H 2.120372 4.267242 4.332033 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597052 2.932814 37 H 4.820156 2.742007 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184580 5.870661 4.631904 2.673274 3.401518 40 H 3.784772 4.022193 2.686914 4.590046 2.148123 41 H 4.899599 7.145154 6.289963 9.773815 6.919521 42 H 7.639157 10.054632 9.629207 13.927025 10.618567 43 H 6.511064 8.775826 8.659599 13.610904 9.864589 44 H 3.387164 5.160330 5.010091 9.858296 6.122580 45 H 2.569932 3.956499 3.547407 8.105404 4.479188 46 H 2.769308 4.791206 4.198028 8.597391 5.102087 47 H 2.685093 4.464681 4.392271 9.448337 5.588336 48 H 3.436943 5.698707 5.407157 10.257740 6.537269 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384460 0.000000 26 C 8.031450 9.070354 9.025229 7.924650 6.718114 27 C 8.701724 9.608516 9.365063 8.151021 7.068819 28 C 10.081823 10.989904 10.723909 9.488894 8.429773 29 C 10.838667 11.845702 11.705925 10.526273 9.386619 30 C 10.316420 11.422380 11.444670 10.359962 9.132598 31 C 8.962958 10.091714 10.173524 9.140102 7.882074 32 H 7.934955 8.373608 8.096631 7.338545 6.842689 33 H 9.088312 10.046664 10.107739 9.217952 8.169359 34 H 5.104243 5.995070 5.838666 4.726275 3.538425 35 H 6.797011 8.065402 8.393765 7.543024 6.170854 36 H 2.929268 4.246328 5.260330 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262975 9.055520 8.680460 7.413506 6.432205 42 H 11.915366 12.911653 12.743477 11.543388 10.425197 43 H 11.040869 12.198911 12.304754 11.266705 10.006846 44 H 7.076368 8.228556 8.539527 7.771694 6.543263 45 H 5.409811 6.502865 6.797657 6.086086 4.904918 46 H 6.455202 7.444973 7.325334 6.172356 4.940649 47 H 6.782774 7.941755 8.097601 7.136079 5.821957 48 H 7.837316 8.942426 8.944939 7.838044 6.554888 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611884 6.428131 7.187736 7.198969 33 H 3.166885 3.691595 4.096266 4.084707 3.606288 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762821 4.037544 4.989289 5.046447 4.094396 36 H 7.308993 8.318702 9.600879 10.029837 9.215965 37 H 8.331261 9.142033 10.507923 11.150868 10.504457 38 H 10.045625 10.629548 12.012693 12.838467 12.368660 39 H 8.148549 8.190940 9.476239 10.606170 10.581254 40 H 5.904597 6.138642 7.477516 8.484028 8.322445 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040816 45 H 3.461034 4.488504 5.708019 6.129331 5.423661 46 H 3.319629 3.649010 4.727628 5.433287 5.217089 47 H 4.007772 4.724207 5.633686 5.956777 5.404700 48 H 2.671906 3.194776 3.927228 4.236243 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465150 0.000000 33 H 3.108792 4.161478 0.000000 34 H 4.434502 5.026283 4.983563 0.000000 35 H 2.828095 7.126641 4.779189 3.483163 0.000000 36 H 7.861198 8.797998 8.573826 5.229433 5.211597 37 H 9.129056 8.396046 9.261347 5.631993 6.806422 38 H 11.022554 9.126342 10.880942 7.017259 8.931439 39 H 9.437237 7.384992 9.495026 5.012493 8.081792 40 H 7.130517 6.481968 7.592242 2.756295 5.633054 41 H 3.363428 5.278300 4.255426 3.182953 4.521411 42 H 3.383810 7.965851 4.849046 6.933383 6.052598 43 H 2.132515 7.984644 4.102596 6.554029 4.562908 44 H 2.800508 5.158917 2.676934 3.644983 2.560716 45 H 4.099162 4.603029 3.783538 2.559563 3.028966 46 H 4.242060 7.415972 6.260364 2.653068 3.060131 47 H 4.428568 8.596701 6.840277 3.880961 2.513985 48 H 3.069162 7.887755 5.750828 3.754135 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317053 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221102 8.814551 10.098916 7.350804 5.456068 42 H 11.091098 12.233119 13.909611 11.582261 9.502340 43 H 9.723645 11.145107 13.113327 11.540812 9.239051 44 H 6.055979 7.086915 9.032309 8.286631 6.107809 45 H 4.864955 5.513108 7.318627 6.655950 4.598935 46 H 5.798736 6.885336 8.468906 6.399654 4.061935 47 H 5.351626 6.963097 8.869821 7.555790 5.164740 48 H 6.691865 8.110821 9.929614 8.105687 5.719929 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479373 5.975356 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490857 6.386955 6.050417 4.763258 4.411892 47 H 4.893533 6.869831 5.982840 4.908569 4.829303 48 H 3.558061 5.131259 4.544445 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448855907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000035 0.000006 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000034 0.000021 -0.000020 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000238 0.000000558 0.000000198 2 9 0.000000376 0.000001101 0.000000674 3 9 -0.000000446 0.000000396 -0.000000069 4 8 -0.000000169 -0.000000076 -0.000000112 5 7 0.000000799 -0.000000134 0.000000652 6 7 0.000000447 -0.000000431 -0.000000086 7 7 0.000001297 -0.000000397 0.000000405 8 7 -0.000000270 0.000000152 0.000000064 9 7 -0.000000597 -0.000002050 -0.000001284 10 6 0.000000998 -0.000000917 0.000000435 11 6 0.000000783 -0.000000490 0.000000534 12 6 0.000000690 0.000000277 0.000000372 13 6 0.000000051 0.000000348 0.000000116 14 6 -0.000000151 0.000000664 0.000000121 15 6 -0.000000744 0.000000807 -0.000000075 16 6 -0.000000011 0.000000400 0.000000250 17 6 -0.000000029 0.000000312 0.000000125 18 6 -0.000000038 -0.000000018 -0.000000449 19 6 -0.000000005 -0.000002049 -0.000000587 20 6 -0.000000233 -0.000000515 -0.000000256 21 6 -0.000000154 -0.000000722 -0.000000462 22 6 -0.000000334 -0.000000988 -0.000000457 23 6 -0.000000420 -0.000001308 -0.000000887 24 6 -0.000000483 -0.000001182 -0.000001012 25 6 -0.000000496 -0.000000658 -0.000000598 26 6 -0.000000026 0.000000545 0.000000198 27 6 -0.000000222 0.000000349 0.000000032 28 6 -0.000000130 0.000000541 0.000000076 29 6 -0.000000078 0.000000968 0.000000352 30 6 0.000000142 0.000001154 0.000000563 31 6 0.000000128 0.000000989 0.000000538 32 1 0.000001079 -0.000001151 0.000000149 33 1 0.000000928 0.000000250 0.000000607 34 1 -0.000000120 -0.000000092 -0.000000129 35 1 0.000000027 0.000001102 0.000000430 36 1 -0.000000030 0.000000288 0.000000099 37 1 0.000000110 -0.000000509 -0.000000157 38 1 -0.000000000 -0.000001254 -0.000000465 39 1 -0.000000623 -0.000001396 -0.000000943 40 1 -0.000000568 -0.000000648 -0.000000551 41 1 -0.000000312 0.000000062 -0.000000166 42 1 -0.000000075 0.000001114 0.000000395 43 1 0.000000277 0.000001462 0.000000759 44 1 0.000000677 0.000000495 0.000000621 45 1 0.000000525 -0.000000024 0.000000299 46 1 -0.000000820 0.000000572 -0.000000285 47 1 -0.000000816 0.000001061 -0.000000039 48 1 -0.000000694 0.000001045 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000639 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 0.000000069 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= -3.73D-11 DEPred=-1.59D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.24466956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362066D-03 Quartic linear search produced a step of -0.22595. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 0.00000 -0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56254 -0.00000 -0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 -0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 0.00000 -0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 -0.00000 -0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 0.00000 1.92688 A19 1.91597 0.00000 -0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 -0.00000 1.86997 A24 1.91177 0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88247 0.00000 -0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 -0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 -0.00000 0.00000 -0.00000 1.89023 A33 1.92393 0.00000 -0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 -0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 -0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10933 -0.00000 -0.00000 0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 -0.00000 0.00000 2.24544 A45 1.99025 0.00000 -0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 0.00000 -0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 -0.00000 0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 -0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 -0.00000 0.00000 2.08388 A65 2.09191 -0.00000 -0.00000 0.00000 -0.00000 2.09191 A66 2.10607 0.00000 -0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09070 0.00000 -0.00000 0.00000 0.00000 2.09070 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 -0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 -0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 -0.00000 0.00000 0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 -0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 -0.00000 0.00000 0.00000 3.11343 D3 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 -0.00000 -0.00000 -0.00000 -0.00000 1.27260 D6 -0.83467 -0.00000 -0.00000 -0.00000 -0.00000 -0.83468 D7 -2.93358 -0.00000 -0.00000 -0.00000 -0.00001 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 -0.00000 -0.00000 0.00000 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0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 -0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000016 0.000004 NO Predicted change in Energy=-2.112017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926453 6.673986 2 9 0 -1.988321 10.819621 2.821635 3 9 0 2.368685 9.374718 -0.053927 4 8 0 1.084358 8.418115 4.470996 5 7 0 1.125699 11.198085 5.088917 6 7 0 2.144351 10.918943 5.933740 7 7 0 2.700508 12.625110 4.565930 8 7 0 -0.492539 7.381477 6.490039 9 7 0 3.769648 4.254599 11.989590 10 6 0 3.060440 11.797948 5.581528 11 6 0 1.478418 12.214598 4.284372 12 6 0 -0.101722 10.427985 5.116296 13 6 0 -0.055008 9.191336 4.180186 14 6 0 -1.351361 8.339597 4.374188 15 6 0 -1.369564 7.118393 3.444119 16 6 0 -1.478638 7.879730 5.803598 17 6 0 -2.193960 7.228451 8.034306 18 6 0 -0.874668 7.012501 7.765518 19 6 0 2.985518 4.722287 11.278226 20 6 0 0.120903 6.429460 8.682175 21 6 0 -0.114479 6.371062 10.060129 22 6 0 0.818269 5.809757 10.914034 23 6 0 2.013887 5.301524 10.396977 24 6 0 2.264313 5.361401 9.023452 25 6 0 1.322294 5.921884 8.177763 26 6 0 0.070370 9.649150 2.730454 27 6 0 1.179533 9.294247 1.966890 28 6 0 1.284291 9.733446 0.659013 29 6 0 0.321845 10.524091 0.058197 30 6 0 -0.789952 10.885371 0.808469 31 6 0 -0.892052 10.445701 2.114862 32 1 0 4.019555 11.849455 6.077677 33 1 0 0.822133 12.620293 3.528127 34 1 0 0.911354 7.972161 5.323311 35 1 0 -2.207661 8.975384 4.141057 36 1 0 -2.744237 7.002604 8.934903 37 1 0 -1.027526 6.781825 10.475321 38 1 0 0.628961 5.770610 11.980288 39 1 0 3.191487 4.967107 8.624166 40 1 0 1.510938 5.962890 7.112287 41 1 0 1.954253 8.676503 2.399707 42 1 0 0.442369 10.846410 -0.968792 43 1 0 -1.578162 11.502484 0.394373 44 1 0 -0.929901 11.080880 4.842121 45 1 0 -0.239442 10.104762 6.147351 46 1 0 -0.487766 6.499153 3.616993 47 1 0 -2.260841 6.514986 3.627510 48 1 0 -1.377740 7.428459 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918424 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482518 3.870520 5.596295 2.848116 0.000000 6 N 5.978586 5.174364 6.187657 3.085019 1.352516 7 N 7.666094 5.318597 5.658465 4.507744 2.188592 8 N 2.551342 5.245511 7.415058 2.763648 4.375881 9 N 9.341928 12.661166 13.161482 9.004160 10.140106 10 C 7.255832 5.836448 6.173242 4.069576 2.084640 11 C 6.630225 4.012959 5.261020 3.821439 1.343503 12 C 4.118032 2.996349 5.826104 2.421317 1.449264 13 C 4.045247 2.869612 4.882174 1.407336 2.499380 14 C 2.847168 2.994439 5.875237 2.438906 3.849366 15 C 3.697663 3.803872 5.594804 2.960657 5.057231 16 C 1.734487 4.218394 7.165716 2.938475 4.278414 17 C 1.718345 6.333303 9.531196 4.985965 5.954280 18 C 2.539999 6.338483 8.788807 4.082574 5.355817 19 C 8.187285 11.551212 12.265532 7.975709 9.148904 20 C 3.984752 7.620254 9.489285 4.755735 6.054825 21 C 4.699585 8.700388 10.838919 6.071741 7.039257 22 C 6.072198 9.922833 11.636533 6.956081 7.941069 23 C 6.758095 10.190823 11.222218 6.759764 7.983346 24 C 6.291536 9.291911 9.925543 5.608979 7.130490 25 C 4.977338 7.977224 8.987642 4.475254 6.117018 26 C 5.273794 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657123 28 C 7.590385 4.070221 1.346432 4.037485 4.668443 29 C 7.836242 3.613973 2.350146 4.948673 5.138929 30 C 6.924443 2.343768 3.605938 4.797342 4.699972 31 C 5.611081 1.356890 4.059933 3.683567 3.671839 32 H 8.044507 6.910640 6.815149 4.792796 3.126713 33 H 6.809632 3.411774 5.075104 4.314634 2.133282 34 H 4.117650 4.772266 5.745055 0.977366 3.241522 35 H 2.847756 2.278200 6.220956 3.355115 4.117053 36 H 2.453565 7.246591 10.609805 6.048824 6.882592 37 H 4.423285 8.706655 11.363204 6.571865 7.290616 38 H 6.768759 10.780705 12.682214 7.975345 8.786082 39 H 7.115193 9.734049 9.767975 5.796402 7.455908 40 H 4.919354 7.364940 7.983165 3.631324 5.625806 41 H 6.569713 4.507202 2.584488 2.261354 3.778456 42 H 8.867835 4.502923 2.591051 5.991666 6.106263 43 H 7.360818 2.554630 4.506214 5.763784 5.426073 44 H 4.183500 2.295838 6.145156 3.359359 2.073677 45 H 3.538809 3.824918 6.766915 2.721652 2.044321 46 H 4.193406 4.642274 5.468440 2.623607 5.181679 47 H 3.433346 4.387891 6.569897 3.940016 5.961189 48 H 4.592859 3.471648 4.882120 3.367352 5.264868 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447058 6.433772 0.000000 9 N 9.150322 11.239183 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923122 0.000000 11 C 2.200591 1.319582 5.666453 11.312900 2.087823 12 C 2.440103 3.603158 3.364687 10.017004 3.477428 13 C 3.301023 4.419554 2.966891 9.999308 4.296999 14 C 4.615759 5.900849 2.476367 10.045212 5.734270 15 C 5.743692 6.938867 3.180568 10.374868 6.789086 16 C 4.730730 6.443269 1.300711 8.885526 6.000415 17 C 6.070672 8.069038 2.302828 7.749367 7.382760 18 C 5.265946 7.383808 1.381671 6.857002 6.569276 19 C 8.226156 10.372596 6.488059 1.157424 9.084215 20 C 5.639477 7.872986 2.467409 5.383527 6.861162 21 C 6.543135 8.787689 3.729532 4.825835 7.719395 22 C 7.257108 9.502120 4.874449 3.505135 8.325946 23 C 7.175856 9.386558 5.086506 2.591364 8.153977 24 C 6.359795 8.533536 4.254306 3.505570 7.342329 25 C 5.539135 7.738090 2.876185 4.826946 6.655052 26 C 4.021792 4.375264 4.426475 11.336553 4.656874 27 C 4.393905 4.490325 5.187811 11.513525 4.782462 28 C 5.474289 5.062745 6.533738 12.828747 5.625658 29 C 6.164369 5.512892 7.204709 13.912298 6.295221 30 C 5.905900 5.415580 6.681763 13.775869 6.200033 31 C 4.901788 4.864569 5.356421 12.552746 5.428493 32 H 2.098323 2.151024 6.363321 9.627825 1.081073 33 H 3.229524 2.146008 6.160071 12.258427 3.146860 34 H 3.252142 5.042284 1.918613 8.150423 4.395668 35 H 5.092263 6.131161 3.316610 10.936796 6.147741 36 H 6.945718 8.963579 3.345303 7.701515 8.242252 37 H 6.913936 9.108409 4.065498 5.629633 8.113086 38 H 8.084707 10.307675 5.830565 3.487448 9.120582 39 H 6.615077 8.680746 4.894459 3.488268 7.478985 40 H 5.133483 7.230780 2.532489 5.639868 6.228329 41 H 4.189757 4.565185 4.939098 10.715164 4.592500 42 H 7.109638 6.236675 8.277316 14.914504 7.118035 43 H 6.699419 6.080230 7.437635 14.682642 6.964949 44 H 3.266326 3.954844 4.073390 10.943957 4.121132 45 H 2.528041 4.182863 2.756406 9.188523 3.751833 46 H 5.641800 6.970862 3.005480 9.657328 6.672811 47 H 6.642232 7.926489 3.474445 10.554645 7.748800 48 H 6.090217 6.952526 4.187046 11.338846 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898163 3.918801 2.562606 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481667 17 C 7.239477 4.809289 4.825172 3.916770 4.664928 18 C 6.687093 4.391054 4.274784 3.672811 4.350933 19 C 10.359540 8.947370 8.921848 8.919596 9.278001 20 C 7.392654 5.362206 5.284582 4.937097 5.489385 21 C 8.369205 6.395332 6.521596 6.142876 6.775347 22 C 9.241764 7.469149 7.585671 7.340093 7.892957 23 C 9.243444 7.657807 7.619676 7.538486 7.942983 24 C 8.369159 6.821603 6.595823 6.599879 6.886293 25 C 7.401426 5.630750 5.344801 5.240319 5.575403 26 C 3.313425 2.515639 1.525462 2.537342 2.997909 27 C 3.740121 3.584095 2.536407 3.621031 3.662574 28 C 4.397389 4.719193 3.806082 4.763612 4.651695 29 C 4.696385 5.076713 4.348454 5.118536 5.091573 30 C 4.358239 4.386369 3.844265 4.417069 4.633868 31 C 3.668091 3.103794 2.557271 3.122690 3.614681 32 H 3.131557 4.464275 5.221889 6.638352 7.639449 33 H 1.080373 2.860420 3.598930 4.874860 5.922964 34 H 4.404455 2.664629 1.930538 2.481072 3.076177 35 H 4.909198 2.737904 2.163812 1.091708 2.153264 36 H 8.162300 5.770432 5.884712 4.952553 5.661434 37 H 8.609450 6.547575 6.810306 6.305184 7.047557 38 H 10.073414 8.327030 8.544634 8.268864 8.869994 39 H 8.619428 7.278157 6.937781 7.076261 7.229392 40 H 6.861633 5.149925 4.633818 4.619380 4.804991 41 H 4.036893 3.830742 2.733548 3.865121 3.816577 42 H 5.526398 6.123676 5.431264 6.168388 6.054337 43 H 4.998188 5.062705 4.689753 5.088637 5.344597 44 H 2.719632 1.089644 2.184942 2.812690 4.224810 45 H 3.297445 1.089273 2.176718 2.737934 4.183664 46 H 6.080920 4.222874 2.784299 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244412 2.834411 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451978 2.418997 23 C 6.320127 5.196272 4.265650 1.433940 2.792163 24 C 5.542483 4.933608 3.763208 2.452063 2.418972 25 C 4.161134 3.753897 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761673 10.287685 6.766973 27 C 4.877199 7.243032 6.561265 10.529263 7.377178 28 C 6.126728 8.530426 7.909934 11.864804 8.754480 29 C 6.576019 8.989374 8.553696 12.909111 9.548789 30 C 5.870220 8.219308 7.962841 12.722169 9.092856 31 C 4.531563 6.861886 6.611889 11.478687 7.764397 32 H 6.787044 7.986855 7.085080 8.883213 7.166536 33 H 5.739709 7.646858 7.230626 11.274874 8.085935 34 H 2.439525 4.188744 3.174145 7.094002 3.779776 35 H 2.120372 4.267242 4.332032 9.797812 5.703130 36 H 3.489435 1.079299 2.205186 6.597052 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858706 5.066059 4.644080 2.673057 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686914 4.590047 2.148122 41 H 4.899598 7.145154 6.289962 9.773814 6.919521 42 H 7.639158 10.054633 9.629207 13.927022 10.618566 43 H 6.511066 8.775827 8.659598 13.610897 9.864586 44 H 3.387169 5.160340 5.010091 9.858279 6.122574 45 H 2.569931 3.956502 3.547401 8.105386 4.479177 46 H 2.769307 4.791203 4.198033 8.597410 5.102098 47 H 2.685093 4.464679 4.392278 9.448360 5.588349 48 H 3.436944 5.698706 5.407160 10.257754 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031448 9.070351 9.025225 7.924645 6.718109 27 C 8.701723 9.608515 9.365060 8.151018 7.068816 28 C 10.081823 10.989903 10.723907 9.488891 8.429771 29 C 10.838666 11.845699 11.705922 10.526270 9.386616 30 C 10.316417 11.422376 11.444665 10.359958 9.132594 31 C 8.962955 10.091709 10.173518 9.140096 7.882069 32 H 7.934919 8.373562 8.096571 7.338481 6.842636 33 H 9.088299 10.046643 10.107708 9.217917 8.169330 34 H 5.104243 5.995068 5.838662 4.726268 3.538419 35 H 6.797008 8.065399 8.393763 7.543024 6.170854 36 H 2.929267 4.246327 5.260330 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868176 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082823 41 H 8.262975 9.055520 8.680459 7.413503 6.432202 42 H 11.915364 12.911651 12.743474 11.543385 10.425195 43 H 11.040865 12.198906 12.304748 11.266700 10.006843 44 H 7.076362 8.228546 8.539513 7.771678 6.543251 45 H 5.409802 6.502852 6.797640 6.086067 4.904901 46 H 6.455211 7.444985 7.325351 6.172375 4.940666 47 H 6.782784 7.941769 8.097621 7.136102 5.821978 48 H 7.837321 8.942434 8.944952 7.838059 6.554901 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611896 6.428147 7.187753 7.198983 33 H 3.166879 3.691582 4.096253 4.084699 3.606287 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037544 4.989290 5.046449 4.094398 36 H 7.308994 8.318702 9.600879 10.029838 9.215967 37 H 8.331259 9.142033 10.507924 11.150867 10.504454 38 H 10.045621 10.629548 12.012693 12.838464 12.368655 39 H 8.148542 8.190936 9.476236 10.606166 10.581249 40 H 5.904592 6.138638 7.477513 8.484026 8.322441 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921038 4.976225 4.040811 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319631 3.649011 4.727630 5.433289 5.217091 47 H 4.007772 4.724206 5.633686 5.956777 5.404700 48 H 2.671906 3.194775 3.927227 4.236243 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108793 4.161478 0.000000 34 H 4.434502 5.026270 4.983550 0.000000 35 H 2.828096 7.126640 4.779194 3.483164 0.000000 36 H 7.861200 8.797988 8.573836 5.229434 5.211596 37 H 9.129053 8.396021 9.261342 5.631995 6.806418 38 H 11.022548 9.126297 10.880924 7.017259 8.931435 39 H 9.437230 7.384918 9.494984 5.012485 8.081792 40 H 7.130512 6.481915 7.592211 2.756285 5.633055 41 H 3.363428 5.278310 4.255409 3.182953 4.521411 42 H 3.383810 7.965869 4.849037 6.933384 6.052599 43 H 2.132515 7.984658 4.102600 6.554029 4.562910 44 H 2.800504 5.158917 2.676938 3.644983 2.560718 45 H 4.099159 4.603027 3.783540 2.559562 3.028960 46 H 4.242062 7.415972 6.260359 2.653076 3.060131 47 H 4.428567 8.596700 6.840276 3.880968 2.513985 48 H 3.069162 7.887758 5.750825 3.754140 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708571 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814553 10.098918 7.350800 5.456064 42 H 11.091099 12.233118 13.909609 11.582258 9.502339 43 H 9.723647 11.145104 13.113321 11.540806 9.239048 44 H 6.055990 7.086914 9.032300 8.286612 6.107796 45 H 4.864959 5.513103 7.318616 6.655929 4.598916 46 H 5.798732 6.885340 8.468917 6.399676 4.061955 47 H 5.351622 6.963101 8.869833 7.555817 5.164765 48 H 6.691863 8.110823 9.929622 8.105704 5.719944 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975350 4.514472 0.000000 45 H 4.571330 7.187100 6.069808 1.770076 0.000000 46 H 3.490859 6.386957 6.050419 4.763261 4.411893 47 H 4.893533 6.869831 5.982839 4.908571 4.829301 48 H 3.558060 5.131260 4.544446 4.417572 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4454361882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000018 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1005. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2372 2263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1282 220. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 0.000000682 0.000000250 2 9 0.000000333 0.000001129 0.000000667 3 9 -0.000000404 0.000000390 -0.000000090 4 8 -0.000000185 -0.000000120 -0.000000123 5 7 0.000000806 -0.000000030 0.000000361 6 7 0.000000776 -0.000000709 0.000000299 7 7 0.000000942 -0.000000514 0.000000377 8 7 -0.000000211 0.000000087 -0.000000119 9 7 -0.000000464 -0.000002199 -0.000001159 10 6 0.000000925 -0.000000825 0.000000276 11 6 0.000000983 -0.000000074 0.000000481 12 6 0.000000459 0.000000125 0.000000349 13 6 0.000000099 0.000000296 0.000000146 14 6 -0.000000175 0.000000544 0.000000157 15 6 -0.000000722 0.000000885 -0.000000064 16 6 -0.000000261 0.000000559 -0.000000026 17 6 -0.000000080 0.000000380 0.000000108 18 6 -0.000000203 -0.000000132 -0.000000033 19 6 -0.000000489 -0.000001717 -0.000001044 20 6 -0.000000204 -0.000000495 -0.000000335 21 6 -0.000000057 -0.000000708 -0.000000299 22 6 -0.000000061 -0.000001130 -0.000000559 23 6 -0.000000394 -0.000001363 -0.000000781 24 6 -0.000000518 -0.000001218 -0.000000712 25 6 -0.000000372 -0.000000759 -0.000000554 26 6 -0.000000004 0.000000553 0.000000231 27 6 -0.000000192 0.000000388 0.000000044 28 6 -0.000000199 0.000000567 0.000000121 29 6 -0.000000075 0.000000960 0.000000340 30 6 0.000000132 0.000001143 0.000000552 31 6 0.000000199 0.000000930 0.000000493 32 1 0.000001041 -0.000001177 0.000000150 33 1 0.000000990 0.000000194 0.000000727 34 1 -0.000000137 -0.000000050 -0.000000185 35 1 0.000000040 0.000001065 0.000000437 36 1 -0.000000013 0.000000289 0.000000095 37 1 0.000000089 -0.000000473 -0.000000137 38 1 -0.000000020 -0.000001232 -0.000000537 39 1 -0.000000673 -0.000001412 -0.000000967 40 1 -0.000000553 -0.000000653 -0.000000604 41 1 -0.000000313 0.000000089 -0.000000160 42 1 -0.000000088 0.000001101 0.000000398 43 1 0.000000257 0.000001442 0.000000747 44 1 0.000000691 0.000000498 0.000000642 45 1 0.000000540 0.000000022 0.000000351 46 1 -0.000000798 0.000000571 -0.000000284 47 1 -0.000000784 0.000001074 -0.000000033 48 1 -0.000000690 0.000001027 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002199 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 0.000000299 RMS 0.000000056 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= -4.87D-11 DEPred=-2.11D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.87367678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.943897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978191 7.926473 6.673994 2 9 0 -1.988323 10.819609 2.821627 3 9 0 2.368699 9.374723 -0.053920 4 8 0 1.084363 8.418119 4.471000 5 7 0 1.125690 11.198097 5.088912 6 7 0 2.144350 10.918961 5.933728 7 7 0 2.700481 12.625142 4.565925 8 7 0 -0.492535 7.381475 6.490040 9 7 0 3.769634 4.254557 11.989583 10 6 0 3.060427 11.797978 5.581518 11 6 0 1.478394 12.214619 4.284372 12 6 0 -0.101725 10.427987 5.116295 13 6 0 -0.055004 9.191337 4.180187 14 6 0 -1.351355 8.339595 4.374189 15 6 0 -1.369556 7.118389 3.444123 16 6 0 -1.478633 7.879732 5.803601 17 6 0 -2.193952 7.228472 8.034315 18 6 0 -0.874663 7.012508 7.765522 19 6 0 2.985508 4.722255 11.278221 20 6 0 0.120906 6.429459 8.682177 21 6 0 -0.114468 6.371077 10.060133 22 6 0 0.818277 5.809762 10.914036 23 6 0 2.013881 5.301504 10.396975 24 6 0 2.264299 5.361365 9.023447 25 6 0 1.322284 5.921859 8.177761 26 6 0 0.070375 9.649148 2.730455 27 6 0 1.179542 9.294250 1.966894 28 6 0 1.284300 9.733446 0.659016 29 6 0 0.321851 10.524083 0.058195 30 6 0 -0.789950 10.885359 0.808464 31 6 0 -0.892050 10.445692 2.114858 32 1 0 4.019544 11.849492 6.077661 33 1 0 0.822101 12.620312 3.528132 34 1 0 0.911359 7.972165 5.323314 35 1 0 -2.207656 8.975381 4.141056 36 1 0 -2.744227 7.002633 8.934915 37 1 0 -1.027505 6.781859 10.475329 38 1 0 0.628975 5.770626 11.980292 39 1 0 3.191463 4.967051 8.624158 40 1 0 1.510921 5.962854 7.112283 41 1 0 1.954264 8.676512 2.399715 42 1 0 0.442376 10.846400 -0.968794 43 1 0 -1.578163 11.502466 0.394364 44 1 0 -0.929909 11.080876 4.842121 45 1 0 -0.239439 10.104764 6.147351 46 1 0 -0.487756 6.499152 3.616996 47 1 0 -2.260830 6.514979 3.627516 48 1 0 -1.377734 7.428453 2.397907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918414 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482504 3.870518 5.596292 2.848122 0.000000 6 N 5.978579 5.174362 6.187644 3.085021 1.352516 7 N 7.666078 5.318591 5.658469 4.507758 2.188592 8 N 2.551342 5.245512 7.415059 2.763650 4.375891 9 N 9.341927 12.661176 13.161485 9.004167 10.140141 10 C 7.255823 5.836444 6.173233 4.069585 2.084640 11 C 6.630207 4.012954 5.261029 3.821453 1.343503 12 C 4.118016 2.996351 5.826103 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875239 2.438906 3.849366 15 C 3.697671 3.803866 5.594809 2.960658 5.057233 16 C 1.734486 4.218391 7.165717 2.938475 4.278414 17 C 1.718345 6.333298 9.531197 4.985963 5.954272 18 C 2.539999 6.338482 8.788807 4.082573 5.355821 19 C 8.187285 11.551221 12.265535 7.975715 9.148935 20 C 3.984752 7.620256 9.489285 4.755736 6.054837 21 C 4.699586 8.700387 10.838915 6.071737 7.039259 22 C 6.072198 9.922835 11.636529 6.956080 7.941079 23 C 6.758094 10.190830 11.222220 6.759769 7.983373 24 C 6.291535 9.291921 9.925550 5.608990 7.130529 25 C 4.977337 7.977232 8.987648 4.475265 6.117052 26 C 5.273790 2.369921 3.620821 2.360742 3.012516 27 C 6.427624 3.618378 2.346115 2.654659 3.657120 28 C 7.590385 4.070221 1.346432 4.037484 4.668440 29 C 7.836240 3.613972 2.350146 4.948673 5.138926 30 C 6.924439 2.343768 3.605938 4.797342 4.699969 31 C 5.611076 1.356890 4.059933 3.683567 3.671836 32 H 8.044500 6.910635 6.815134 4.792803 3.126712 33 H 6.809610 3.411769 5.075126 4.314650 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241530 35 H 2.847754 2.278196 6.220958 3.355115 4.117050 36 H 2.453565 7.246584 10.609805 6.048821 6.882581 37 H 4.423287 8.706649 11.363196 6.571856 7.290603 38 H 6.768761 10.780705 12.682208 7.975340 8.786085 39 H 7.115192 9.734063 9.767986 5.796418 7.455959 40 H 4.919352 7.364951 7.983176 3.631344 5.625852 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867833 4.502923 2.591051 5.991666 6.106260 43 H 7.360812 2.554630 4.506213 5.763784 5.426071 44 H 4.183476 2.295843 6.145159 3.359359 2.073676 45 H 3.538794 3.824923 6.766912 2.721650 2.044321 46 H 4.193418 4.642269 5.468442 2.623608 5.181682 47 H 3.433358 4.387887 6.569904 3.940016 5.961190 48 H 4.592865 3.471641 4.882129 3.367355 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447073 6.433786 0.000000 9 N 9.150367 11.239238 7.628151 0.000000 10 C 1.317543 1.358377 5.740597 9.923179 0.000000 11 C 2.200591 1.319582 5.666464 11.312942 2.087823 12 C 2.440103 3.603158 3.364691 10.017023 3.477428 13 C 3.301022 4.419559 2.966893 9.999316 4.297000 14 C 4.615761 5.900852 2.476366 10.045212 5.734272 15 C 5.743693 6.938873 3.180564 10.374859 6.789091 16 C 4.730735 6.443271 1.300711 8.885527 6.000420 17 C 6.070670 8.069030 2.302828 7.749366 7.382757 18 C 5.265956 7.383816 1.381671 6.857002 6.569287 19 C 8.226198 10.372645 6.488060 1.157424 9.084267 20 C 5.639497 7.873005 2.467409 5.383526 6.861186 21 C 6.543144 8.787695 3.729532 4.825835 7.719405 22 C 7.257125 9.502137 4.874449 3.505135 8.325967 23 C 7.175892 9.386599 5.086506 2.591364 8.154022 24 C 6.359845 8.533593 4.254308 3.505570 7.342390 25 C 5.539179 7.738138 2.876187 4.826946 6.655103 26 C 4.021786 4.375266 4.426476 11.336560 4.656871 27 C 4.393895 4.490329 5.187813 11.513530 4.782456 28 C 5.474277 5.062747 6.533739 12.828751 5.625650 29 C 6.164359 5.512890 7.204710 13.912304 6.295212 30 C 5.905893 5.415576 6.681763 13.775876 6.200025 31 C 4.901783 4.864566 5.356422 12.552754 5.428487 32 H 2.098323 2.151024 6.363340 9.627893 1.081073 33 H 3.229524 2.146008 6.160079 12.258465 3.146860 34 H 3.252149 5.042299 1.918615 8.150429 4.395680 35 H 5.092262 6.131157 3.316610 10.936798 6.147738 36 H 6.945713 8.963566 3.345303 7.701513 8.242246 37 H 6.913929 9.108396 4.065496 5.629633 8.113077 38 H 8.084717 10.307684 5.830565 3.487448 9.120594 39 H 6.615142 8.680822 4.894461 3.488268 7.479064 40 H 5.133540 7.230842 2.532491 5.639868 6.228394 41 H 4.189745 4.565193 4.939100 10.715168 4.592496 42 H 7.109627 6.236672 8.277317 14.914509 7.118025 43 H 6.699413 6.080224 7.437635 14.682650 6.964941 44 H 3.266326 3.954841 4.073389 10.943973 4.121131 45 H 2.528043 4.182863 2.756410 9.188540 3.751834 46 H 5.641803 6.970873 3.005478 9.657318 6.672818 47 H 6.642234 7.926494 3.474438 10.554628 7.748805 48 H 6.090218 6.952533 4.187044 11.338839 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976889 2.526361 1.506947 2.481668 17 C 7.239466 4.809278 4.825168 3.916770 4.664934 18 C 6.687096 4.391052 4.274783 3.672811 4.350934 19 C 10.359578 8.947386 8.921855 8.919596 9.277992 20 C 7.392668 5.362211 5.284584 4.937097 5.489382 21 C 8.369206 6.395328 6.521593 6.142875 6.775346 22 C 9.241775 7.469151 7.585671 7.340093 7.892954 23 C 9.243475 7.657820 7.619681 7.538486 7.942976 24 C 8.369204 6.821625 6.595834 6.599880 6.886283 25 C 7.401465 5.630769 5.344811 5.240320 5.575394 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740129 3.584094 2.536407 3.621033 3.662578 28 C 4.397396 4.719193 3.806082 4.763613 4.651698 29 C 4.696389 5.076714 4.348454 5.118536 5.091573 30 C 4.358239 4.386371 3.844265 4.417068 4.633865 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221890 6.638355 7.639454 33 H 1.080373 2.860420 3.598938 4.874860 5.922970 34 H 4.404469 2.664631 1.930538 2.481073 3.076178 35 H 4.909193 2.737902 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661441 37 H 8.609434 6.547562 6.810298 6.305183 7.047561 38 H 10.073417 8.327027 8.544631 8.268864 8.869993 39 H 8.619489 7.278188 6.937797 7.076262 7.229379 40 H 6.861685 5.149953 4.633834 4.619381 4.804978 41 H 4.036904 3.830740 2.733548 3.865124 3.816584 42 H 5.526401 6.123677 5.431264 6.168388 6.054337 43 H 4.998186 5.062707 4.689753 5.088635 5.344593 44 H 2.719629 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737934 4.183664 46 H 6.080929 4.222874 2.784299 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763208 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254421 5.761673 10.287691 6.766975 27 C 4.877200 7.243031 6.561265 10.529267 7.377179 28 C 6.126729 8.530426 7.909934 11.864808 8.754480 29 C 6.576019 8.989372 8.553695 12.909116 9.548790 30 C 5.870219 8.219305 7.962840 12.722176 9.092857 31 C 4.531562 6.861882 6.611888 11.478694 7.764398 32 H 6.787050 7.986855 7.085094 8.883275 7.166564 33 H 5.739706 7.646842 7.230626 11.274906 8.085945 34 H 2.439525 4.188743 3.174145 7.094006 3.779777 35 H 2.120371 4.267241 4.332031 9.797814 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784773 4.022191 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289963 9.773817 6.919522 42 H 7.639157 10.054631 9.629206 13.927026 10.618567 43 H 6.511063 8.775823 8.659597 13.610904 9.864587 44 H 3.387161 5.160322 5.010085 9.858293 6.122575 45 H 2.569929 3.956490 3.547399 8.105401 4.479181 46 H 2.769310 4.791213 4.198036 8.597401 5.102096 47 H 2.685093 4.464686 4.392276 9.448344 5.588343 48 H 3.436944 5.698711 5.407161 10.257747 6.537275 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070350 9.025229 7.924654 6.718118 27 C 8.701720 9.608513 9.365064 8.151026 7.068823 28 C 10.081819 10.989900 10.723910 9.488899 8.429778 29 C 10.838663 11.845698 11.705925 10.526277 9.386623 30 C 10.316414 11.422376 11.444669 10.359966 9.132601 31 C 8.962953 10.091710 10.173523 9.140105 7.882076 32 H 7.934934 8.373588 8.096623 7.338551 6.842694 33 H 9.088296 10.046650 10.107734 9.217957 8.169363 34 H 5.104239 5.995067 5.838666 4.726278 3.538429 35 H 6.797008 8.065400 8.393764 7.543026 6.170856 36 H 2.929268 4.246328 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262971 9.055517 8.680461 7.413511 6.432210 42 H 11.915361 12.911649 12.743478 11.543392 10.425201 43 H 11.040863 12.198906 12.304753 11.266708 10.006849 44 H 7.076355 8.228545 8.539523 7.771696 6.543265 45 H 5.409797 6.502853 6.797652 6.086088 4.904920 46 H 6.455212 7.444983 7.325344 6.172364 4.940657 47 H 6.782783 7.941763 8.097608 7.136084 5.821960 48 H 7.837321 8.942432 8.944946 7.838051 6.554894 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625055 5.611887 6.428135 7.187740 7.198973 33 H 3.166891 3.691600 4.096272 4.084714 3.606295 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037545 4.989291 5.046448 4.094396 36 H 7.308991 8.318701 9.600879 10.029836 9.215963 37 H 8.331252 9.142025 10.507916 11.150860 10.504448 38 H 10.045618 10.629543 12.012688 12.838461 12.368653 39 H 8.148556 8.190949 9.476248 10.606178 10.581262 40 H 5.904605 6.138652 7.477525 8.484036 8.322452 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921041 4.976230 4.040817 45 H 3.461033 4.488503 5.708019 6.129331 5.423661 46 H 3.319629 3.649013 4.727630 5.433286 5.217086 47 H 4.007773 4.724212 5.633691 5.956779 5.404699 48 H 2.671908 3.194783 3.927234 4.236245 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108798 4.161478 0.000000 34 H 4.434502 5.026282 4.983564 0.000000 35 H 2.828094 7.126639 4.779187 3.483164 0.000000 36 H 7.861195 8.797985 8.573815 5.229433 5.211595 37 H 9.129046 8.396016 9.261323 5.631987 6.806417 38 H 11.022547 9.126314 10.880923 7.017255 8.931436 39 H 9.437244 7.385009 9.495039 5.012500 8.081794 40 H 7.130524 6.481986 7.592257 2.756305 5.633057 41 H 3.363428 5.278302 4.255430 3.182953 4.521413 42 H 3.383810 7.965856 4.849052 6.933383 6.052599 43 H 2.132515 7.984649 4.102603 6.554029 4.562907 44 H 2.800509 5.158916 2.676932 3.644982 2.560711 45 H 4.099162 4.603029 3.783537 2.559561 3.028961 46 H 4.242057 7.415980 6.260369 2.653076 3.060131 47 H 4.428566 8.596705 6.840280 3.880967 2.513986 48 H 3.069159 7.887762 5.750833 3.754142 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814545 10.098912 7.350813 5.456079 42 H 11.091097 12.233111 13.909606 11.582269 9.502349 43 H 9.723642 11.145098 13.113320 11.540819 9.239057 44 H 6.055971 7.086897 9.032295 8.286638 6.107818 45 H 4.864945 5.513088 7.318613 6.655957 4.598944 46 H 5.798743 6.885346 8.468917 6.399661 4.061940 47 H 5.351632 6.963107 8.869830 7.555793 5.164741 48 H 6.691868 8.110826 9.929621 8.105694 5.719935 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975356 4.514478 0.000000 45 H 4.571326 7.187101 6.069811 1.770076 0.000000 46 H 3.490864 6.386954 6.050413 4.763258 4.411893 47 H 4.893541 6.869833 5.982836 4.908567 4.829301 48 H 3.558071 5.131261 4.544440 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448475720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3243 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000154 0.000000715 0.000000291 2 9 0.000000377 0.000001176 0.000000678 3 9 -0.000000399 0.000000371 -0.000000102 4 8 -0.000000118 -0.000000011 -0.000000174 5 7 0.000000717 -0.000000278 0.000000595 6 7 0.000000558 -0.000000452 0.000000081 7 7 0.000001326 -0.000000443 0.000000491 8 7 -0.000000242 0.000000124 -0.000000053 9 7 -0.000000390 -0.000002139 -0.000001091 10 6 0.000001024 -0.000000859 0.000000209 11 6 0.000000777 -0.000000388 0.000000524 12 6 0.000000630 0.000000324 0.000000368 13 6 -0.000000027 0.000000330 0.000000185 14 6 -0.000000174 0.000000718 0.000000114 15 6 -0.000000708 0.000000859 -0.000000050 16 6 0.000000090 0.000000374 0.000000268 17 6 -0.000000063 0.000000183 0.000000068 18 6 -0.000000098 0.000000023 -0.000000276 19 6 -0.000000601 -0.000001741 -0.000001166 20 6 -0.000000272 -0.000000529 -0.000000379 21 6 -0.000000096 -0.000000724 -0.000000299 22 6 -0.000000128 -0.000001161 -0.000000558 23 6 -0.000000251 -0.000001386 -0.000000717 24 6 -0.000000486 -0.000001139 -0.000000720 25 6 -0.000000435 -0.000000750 -0.000000570 26 6 0.000000065 0.000000538 0.000000229 27 6 -0.000000211 0.000000347 0.000000052 28 6 -0.000000261 0.000000573 0.000000095 29 6 -0.000000020 0.000000968 0.000000362 30 6 0.000000127 0.000001162 0.000000551 31 6 0.000000129 0.000000946 0.000000480 32 1 0.000001043 -0.000001176 0.000000151 33 1 0.000000947 0.000000246 0.000000608 34 1 -0.000000220 -0.000000165 -0.000000102 35 1 -0.000000013 0.000001001 0.000000378 36 1 -0.000000063 0.000000265 0.000000104 37 1 0.000000058 -0.000000524 -0.000000145 38 1 -0.000000058 -0.000001260 -0.000000537 39 1 -0.000000647 -0.000001328 -0.000000970 40 1 -0.000000523 -0.000000596 -0.000000591 41 1 -0.000000329 0.000000057 -0.000000171 42 1 -0.000000085 0.000001110 0.000000397 43 1 0.000000271 0.000001469 0.000000757 44 1 0.000000657 0.000000469 0.000000614 45 1 0.000000537 0.000000017 0.000000299 46 1 -0.000000783 0.000000569 -0.000000240 47 1 -0.000000794 0.000001074 -0.000000045 48 1 -0.000000685 0.000001041 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 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 0.000000489 RMS 0.000000095 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.87D-11 DEPred=-7.94D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.29457115D-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= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 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0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 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D84 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D85 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11770 0.00000 0.00000 0.00000 0.00000 -3.11770 D88 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D89 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D90 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D91 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00582 D92 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D93 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D95 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000403 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-7.976550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978223 7.926387 6.673964 2 9 0 -1.988315 10.819647 2.821650 3 9 0 2.368658 9.374704 -0.053941 4 8 0 1.084345 8.418097 4.470983 5 7 0 1.125725 11.198056 5.088925 6 7 0 2.144369 10.918899 5.933753 7 7 0 2.700565 12.625045 4.565934 8 7 0 -0.492543 7.381491 6.490040 9 7 0 3.769675 4.254691 11.989614 10 6 0 3.060477 11.797883 5.581539 11 6 0 1.478468 12.214556 4.284374 12 6 0 -0.101709 10.427977 5.116300 13 6 0 -0.055013 9.191332 4.180183 14 6 0 -1.351375 8.339607 4.374188 15 6 0 -1.369605 7.118414 3.444106 16 6 0 -1.478648 7.879723 5.803594 17 6 0 -2.193979 7.228390 8.034283 18 6 0 -0.874677 7.012484 7.765510 19 6 0 2.985538 4.722360 11.278244 20 6 0 0.120901 6.429464 8.682172 21 6 0 -0.114511 6.371016 10.060119 22 6 0 0.818244 5.809732 10.914031 23 6 0 2.013899 5.301573 10.396988 24 6 0 2.264355 5.361501 9.023471 25 6 0 1.322329 5.921961 8.177775 26 6 0 0.070362 9.649151 2.730453 27 6 0 1.179516 9.294238 1.966881 28 6 0 1.284272 9.733442 0.659006 29 6 0 0.321834 10.524103 0.058199 30 6 0 -0.789954 10.885393 0.808479 31 6 0 -0.892053 10.445717 2.114870 32 1 0 4.019591 11.849373 6.077691 33 1 0 0.822194 12.620260 3.528124 34 1 0 0.911346 7.972155 5.323305 35 1 0 -2.207669 8.975409 4.141073 36 1 0 -2.744261 7.002514 8.934870 37 1 0 -1.027588 6.781722 10.475302 38 1 0 0.628912 5.770545 11.980279 39 1 0 3.191558 4.967264 8.624196 40 1 0 1.510997 5.963006 7.112305 41 1 0 1.954230 8.676481 2.399691 42 1 0 0.442357 10.846425 -0.968789 43 1 0 -1.578159 11.502518 0.394390 44 1 0 -0.929877 11.080887 4.842129 45 1 0 -0.239433 10.104750 6.147353 46 1 0 -0.487810 6.499163 3.616960 47 1 0 -2.260884 6.515013 3.627504 48 1 0 -1.377793 7.428491 2.397894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918454 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647512 4.234263 4.799947 0.000000 5 N 5.482568 3.870526 5.596299 2.848112 0.000000 6 N 5.978627 5.174370 6.187675 3.085022 1.352515 7 N 7.666147 5.318608 5.658457 4.507727 2.188592 8 N 2.551342 5.245507 7.415056 2.763642 4.375853 9 N 9.341928 12.661147 13.161482 9.004152 10.140035 10 C 7.255878 5.836457 6.173253 4.069568 2.084640 11 C 6.630281 4.012969 5.261006 3.821422 1.343503 12 C 4.118082 2.996349 5.826104 2.421317 1.449264 13 C 4.045266 2.869613 4.882174 1.407336 2.499379 14 C 2.847166 2.994440 5.875236 2.438906 3.849364 15 C 3.697628 3.803864 5.594800 2.960662 5.057231 16 C 1.734487 4.218401 7.165714 2.938475 4.278416 17 C 1.718345 6.333323 9.531196 4.985973 5.954312 18 C 2.540000 6.338488 8.788806 4.082575 5.355813 19 C 8.187285 11.551195 12.265532 7.975701 9.148838 20 C 3.984752 7.620250 9.489285 4.755733 6.054797 21 C 4.699583 8.700396 10.838934 6.071758 7.039267 22 C 6.072196 9.922835 11.636547 6.956094 7.941061 23 C 6.758095 10.190810 11.222218 6.759758 7.983290 24 C 6.291538 9.291886 9.925527 5.608952 7.130394 25 C 4.977340 7.977203 8.987624 4.475225 6.116930 26 C 5.273809 2.369921 3.620821 2.360741 3.012522 27 C 6.427631 3.618378 2.346115 2.654657 3.657126 28 C 7.590391 4.070221 1.346432 4.037483 4.668448 29 C 7.836252 3.613973 2.350146 4.948672 5.138935 30 C 6.924460 2.343768 3.605938 4.797342 4.699979 31 C 5.611102 1.356890 4.059933 3.683567 3.671844 32 H 8.044548 6.910649 6.815165 4.792790 3.126712 33 H 6.809693 3.411785 5.075074 4.314613 2.133282 34 H 4.117660 4.772266 5.745057 0.977366 3.241501 35 H 2.847759 2.278203 6.220961 3.355115 4.117050 36 H 2.453565 7.246614 10.609805 6.048834 6.882635 37 H 4.423281 8.706677 11.363231 6.571897 7.290667 38 H 6.768756 10.780714 12.682237 7.975367 8.786095 39 H 7.115196 9.734013 9.767945 5.796358 7.455775 40 H 4.919360 7.364908 7.983129 3.631265 5.625678 41 H 6.569714 4.507202 2.584488 2.261352 3.778457 42 H 8.867844 4.502923 2.591051 5.991665 6.106270 43 H 7.360838 2.554630 4.506214 5.763783 5.426080 44 H 4.183563 2.295838 6.145153 3.359359 2.073678 45 H 3.538864 3.824914 6.766917 2.721655 2.044320 46 H 4.193376 4.642264 5.468424 2.623611 5.181677 47 H 3.433289 4.387889 6.569896 3.940018 5.961189 48 H 4.592826 3.471635 4.882124 3.367364 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447023 6.433738 0.000000 9 N 9.150232 11.239077 7.628151 0.000000 10 C 1.317543 1.358377 5.740544 9.923010 0.000000 11 C 2.200591 1.319583 5.666425 11.312816 2.087823 12 C 2.440102 3.603158 3.364668 10.016961 3.477428 13 C 3.301026 4.419548 2.966883 9.999293 4.296997 14 C 4.615757 5.900844 2.476370 10.045217 5.734266 15 C 5.743696 6.938860 3.180591 10.374912 6.789085 16 C 4.730727 6.443268 1.300710 8.885527 6.000411 17 C 6.070696 8.069071 2.302828 7.749367 7.382786 18 C 5.265933 7.383799 1.381671 6.857002 6.569262 19 C 8.226072 10.372500 6.488060 1.157424 9.084112 20 C 5.639438 7.872948 2.467410 5.383526 6.861119 21 C 6.543140 8.787696 3.729535 4.825834 7.719399 22 C 7.257091 9.502103 4.874452 3.505135 8.325925 23 C 7.175782 9.386477 5.086507 2.591363 8.153890 24 C 6.359672 8.533404 4.254306 3.505570 7.342188 25 C 5.539023 7.737976 2.876184 4.826946 6.654927 26 C 4.021802 4.375261 4.426470 11.336541 4.656880 27 C 4.393920 4.490316 5.187808 11.513519 4.782468 28 C 5.474306 5.062740 6.533736 12.828741 5.625668 29 C 6.164384 5.512894 7.204707 13.912290 6.295234 30 C 5.905913 5.415587 6.681761 13.775856 6.200045 31 C 4.901798 4.864575 5.356417 12.552732 5.428502 32 H 2.098323 2.151024 6.363282 9.627694 1.081073 33 H 3.229524 2.146008 6.160047 12.258352 3.146860 34 H 3.252121 5.042252 1.918609 8.150415 4.395639 35 H 5.092257 6.131159 3.316606 10.936791 6.147736 36 H 6.945752 8.963626 3.345303 7.701515 8.242291 37 H 6.913987 9.108468 4.065502 5.629631 8.113141 38 H 8.084716 10.307688 5.830568 3.487447 9.120591 39 H 6.614911 8.680563 4.894457 3.488269 7.478790 40 H 5.133325 7.230619 2.532485 5.639868 6.228156 41 H 4.189771 4.565170 4.939094 10.715162 4.592503 42 H 7.109654 6.236678 8.277315 14.914497 7.118049 43 H 6.699430 6.080241 7.437633 14.682627 6.964962 44 H 3.266324 3.954848 4.073377 10.943915 4.121133 45 H 2.528037 4.182865 2.756382 9.188478 3.751832 46 H 5.641805 6.970848 3.005514 9.657389 6.672807 47 H 6.642232 7.926483 3.474468 10.554695 7.748797 48 H 6.090228 6.952523 4.187068 11.338894 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391505 1.551704 0.000000 14 C 4.799095 2.544344 1.563210 0.000000 15 C 5.898156 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976900 2.526364 1.506948 2.481666 17 C 7.239513 4.809323 4.825185 3.916769 4.664913 18 C 6.687088 4.391057 4.274785 3.672813 4.350943 19 C 10.359464 8.947330 8.921835 8.919601 9.278042 20 C 7.392625 5.362192 5.284578 4.937101 5.489407 21 C 8.369216 6.395346 6.521608 6.142881 6.775359 22 C 9.241754 7.469149 7.585677 7.340099 7.892978 23 C 9.243380 7.657773 7.619665 7.538490 7.943021 24 C 8.369052 6.821541 6.595795 6.599882 6.886343 25 C 7.401331 5.630692 5.344773 5.240322 5.575448 26 C 3.313418 2.515640 1.525462 2.537342 2.997905 27 C 3.740107 3.584095 2.536407 3.621030 3.662571 28 C 4.397378 4.719194 3.806082 4.763611 4.651690 29 C 4.696381 5.076713 4.348454 5.118537 5.091567 30 C 4.358241 4.386369 3.844265 4.417070 4.633860 31 C 3.668093 3.103794 2.557271 3.122691 3.614675 32 H 3.131557 4.464275 5.221888 6.638347 7.639449 33 H 1.080373 2.860420 3.598920 4.874856 5.922952 34 H 4.404426 2.664619 1.930536 2.481078 3.076199 35 H 4.909197 2.737899 2.163811 1.091708 2.153264 36 H 8.162349 5.770473 5.884728 4.952552 5.661414 37 H 8.609506 6.547621 6.810334 6.305191 7.047557 38 H 10.073429 8.327046 8.544649 8.268871 8.870009 39 H 8.619279 7.278072 6.937739 7.076263 7.229452 40 H 6.861497 5.149837 4.633769 4.619381 4.805051 41 H 4.036874 3.830742 2.733548 3.865119 3.816577 42 H 5.526394 6.123676 5.431264 6.168389 6.054331 43 H 4.998194 5.062705 4.689753 5.088638 5.344589 44 H 2.719637 1.089644 2.184943 2.812693 4.224810 45 H 3.297447 1.089273 2.176718 2.737930 4.183664 46 H 6.080906 4.222875 2.784297 2.169418 1.091289 47 H 6.848286 4.710609 3.511980 2.171149 1.091836 48 H 5.884170 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027093 2.500913 3.716477 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933610 3.763208 2.452062 2.418972 25 C 4.161134 3.753900 2.487174 3.717286 1.398358 26 C 3.869690 6.254434 5.761675 10.287675 6.766971 27 C 4.877198 7.243036 6.561265 10.529257 7.377176 28 C 6.126728 8.530430 7.909935 11.864799 8.754479 29 C 6.576021 8.989381 8.553698 12.909104 9.548788 30 C 5.870224 8.219319 7.962844 12.722158 9.092855 31 C 4.531568 6.861899 6.611892 11.478674 7.764394 32 H 6.787038 7.986877 7.085061 8.883093 7.166486 33 H 5.739715 7.646898 7.230627 11.274806 8.085913 34 H 2.439527 4.188752 3.174147 7.093994 3.779774 35 H 2.120371 4.267241 4.332029 9.797807 5.703126 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820157 2.741998 2.723896 4.581579 2.158339 38 H 6.858708 5.066054 4.644079 2.673056 3.401434 39 H 6.184581 5.870665 4.631904 2.673274 3.401518 40 H 3.784773 4.022199 2.686916 4.590046 2.148123 41 H 4.899595 7.145155 6.289961 9.773811 6.919520 42 H 7.639160 10.054639 9.629208 13.927016 10.618565 43 H 6.511071 8.775841 8.659602 13.610884 9.864584 44 H 3.387183 5.160381 5.010100 9.858241 6.122565 45 H 2.569936 3.956540 3.547404 8.105344 4.479160 46 H 2.769310 4.791193 4.198051 8.597468 5.102133 47 H 2.685088 4.464649 4.392282 9.448406 5.588371 48 H 3.436943 5.698692 5.407170 10.257798 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031460 9.070359 9.025216 7.924621 6.718086 27 C 8.701737 9.608527 9.365056 8.150997 7.068794 28 C 10.081837 10.989914 10.723904 9.488872 8.429752 29 C 10.838678 11.845708 11.705916 10.526251 9.386598 30 C 10.316427 11.422382 11.444656 10.359936 9.132575 31 C 8.962965 10.091715 10.173508 9.140073 7.882047 32 H 7.934919 8.373534 8.096470 7.338321 6.842499 33 H 9.088313 10.046638 10.107653 9.217822 8.169247 34 H 5.104257 5.995078 5.838655 4.726243 3.538390 35 H 6.797005 8.065396 8.393758 7.543019 6.170850 36 H 2.929259 4.246322 5.260330 5.271338 4.275270 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.262991 9.055534 8.680457 7.413483 6.432180 42 H 11.915377 12.911660 12.743470 11.543367 10.425178 43 H 11.040875 12.198910 12.304738 11.266679 10.006824 44 H 7.076378 8.228548 8.539482 7.771622 6.543201 45 H 5.409816 6.502851 6.797603 6.086002 4.904838 46 H 6.455236 7.445021 7.325405 6.172443 4.940729 47 H 6.782787 7.941784 8.097662 7.136164 5.822035 48 H 7.837336 8.942457 8.944991 7.838109 6.554946 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625068 5.611906 6.428162 7.187770 7.198998 33 H 3.166863 3.691555 4.096226 4.084680 3.606280 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762825 4.037547 4.989295 5.046454 4.094404 36 H 7.309006 8.318708 9.600884 10.029847 9.215981 37 H 8.331286 9.142061 10.507950 11.150892 10.504478 38 H 10.045637 10.629568 12.012713 12.838481 12.368669 39 H 8.148505 8.190901 9.476204 10.606134 10.581216 40 H 5.904551 6.138597 7.477477 8.483993 8.322409 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988572 4.921035 4.976221 4.040808 45 H 3.461033 4.488507 5.708021 6.129330 5.423657 46 H 3.319620 3.648998 4.727614 5.433272 5.217075 47 H 4.007771 4.724205 5.633684 5.956775 5.404698 48 H 2.671905 3.194780 3.927229 4.236239 3.849931 31 32 33 34 35 31 C 0.000000 32 H 6.465171 0.000000 33 H 3.108788 4.161478 0.000000 34 H 4.434502 5.026241 4.983523 0.000000 35 H 2.828100 7.126635 4.779196 3.483166 0.000000 36 H 7.861216 8.798023 8.573889 5.229443 5.211596 37 H 9.129077 8.396076 9.261399 5.632022 6.806417 38 H 11.022561 9.126303 10.880941 7.017276 8.931432 39 H 9.437195 7.384697 9.494850 5.012446 8.081786 40 H 7.130477 6.481728 7.592090 2.756226 5.633051 41 H 3.363428 5.278318 4.255379 3.182954 4.521413 42 H 3.383810 7.965888 4.849019 6.933385 6.052606 43 H 2.132516 7.984674 4.102601 6.554030 4.562916 44 H 2.800502 5.158917 2.676945 3.644976 2.560716 45 H 4.099158 4.603025 3.783544 2.559553 3.028948 46 H 4.242049 7.415970 6.260338 2.653104 3.060131 47 H 4.428566 8.596696 6.840270 3.880986 2.513987 48 H 3.069153 7.887766 5.750811 3.754165 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317034 0.000000 38 H 4.708562 2.455896 0.000000 39 H 6.282731 4.951772 4.298338 0.000000 40 H 4.744421 4.292372 4.950988 2.470142 0.000000 41 H 8.221104 8.814581 10.098940 7.350764 5.456018 42 H 11.091107 12.233142 13.909627 11.582228 9.502308 43 H 9.723664 11.145126 13.113333 11.540774 9.239019 44 H 6.056042 7.086960 9.032316 8.286534 6.107722 45 H 4.865006 5.513152 7.318632 6.655840 4.598824 46 H 5.798716 6.885351 8.468946 6.399756 4.062035 47 H 5.351584 6.963081 8.869837 7.555898 5.164846 48 H 6.691842 8.110825 9.929640 8.105766 5.720002 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975347 4.514469 0.000000 45 H 4.571332 7.187100 6.069805 1.770076 0.000000 46 H 3.490848 6.386939 6.050403 4.763261 4.411898 47 H 4.893532 6.869829 5.982838 4.908574 4.829298 48 H 3.558070 5.131255 4.544433 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724525 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4461077133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000026 -0.000029 0.000031 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2850 2397. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000130 0.000000756 0.000000288 2 9 0.000000374 0.000001087 0.000000696 3 9 -0.000000410 0.000000393 -0.000000084 4 8 -0.000000181 -0.000000097 -0.000000038 5 7 0.000000863 -0.000000113 0.000000226 6 7 0.000000863 -0.000000731 0.000000237 7 7 0.000000929 -0.000000645 0.000000378 8 7 -0.000000175 0.000000029 -0.000000048 9 7 -0.000000538 -0.000002155 -0.000001226 10 6 0.000000902 -0.000000754 0.000000391 11 6 0.000000996 0.000000142 0.000000534 12 6 0.000000379 0.000000080 0.000000427 13 6 0.000000184 0.000000346 0.000000159 14 6 -0.000000253 0.000000564 0.000000226 15 6 -0.000000607 0.000000933 -0.000000029 16 6 -0.000000415 0.000000538 -0.000000087 17 6 -0.000000165 0.000000400 0.000000107 18 6 -0.000000177 -0.000000140 -0.000000143 19 6 -0.000000232 -0.000001870 -0.000000806 20 6 -0.000000183 -0.000000476 -0.000000253 21 6 -0.000000126 -0.000000665 -0.000000358 22 6 -0.000000187 -0.000001034 -0.000000499 23 6 -0.000000399 -0.000001362 -0.000000793 24 6 -0.000000482 -0.000001235 -0.000000879 25 6 -0.000000377 -0.000000762 -0.000000622 26 6 -0.000000134 0.000000584 0.000000222 27 6 -0.000000131 0.000000391 -0.000000023 28 6 -0.000000151 0.000000573 0.000000114 29 6 -0.000000128 0.000000959 0.000000342 30 6 0.000000171 0.000001139 0.000000567 31 6 0.000000158 0.000000972 0.000000491 32 1 0.000001032 -0.000001174 0.000000144 33 1 0.000000973 0.000000157 0.000000690 34 1 -0.000000160 -0.000000110 -0.000000227 35 1 -0.000000018 0.000000988 0.000000369 36 1 0.000000000 0.000000298 0.000000069 37 1 0.000000139 -0.000000495 -0.000000153 38 1 -0.000000005 -0.000001225 -0.000000495 39 1 -0.000000665 -0.000001445 -0.000000967 40 1 -0.000000584 -0.000000681 -0.000000571 41 1 -0.000000309 0.000000086 -0.000000165 42 1 -0.000000087 0.000001105 0.000000403 43 1 0.000000266 0.000001433 0.000000758 44 1 0.000000669 0.000000481 0.000000578 45 1 0.000000531 0.000000075 0.000000388 46 1 -0.000000806 0.000000544 -0.000000276 47 1 -0.000000795 0.000001073 -0.000000059 48 1 -0.000000682 0.000001042 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002155 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 0.000000368 RMS 0.000000078 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= 3.14D-11 DEPred=-7.98D-11 R=-3.93D-01 Trust test=-3.93D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.35073618D-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: 0.58678 0.41322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 -0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11343 -0.00000 0.00000 -0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 -0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 -0.00000 0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 -0.00000 -0.00000 1.91177 A25 1.91413 0.00000 0.00000 -0.00000 0.00000 1.91413 A26 1.92797 0.00000 -0.00000 0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 0.00000 0.00000 1.92575 A35 1.93362 -0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 0.00000 -0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14217 A41 2.15731 0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 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 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.459009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926423 6.673976 2 9 0 -1.988319 10.819630 2.821640 3 9 0 2.368675 9.374712 -0.053933 4 8 0 1.084352 8.418106 4.470990 5 7 0 1.125711 11.198072 5.088920 6 7 0 2.144359 10.918923 5.933745 7 7 0 2.700531 12.625084 4.565934 8 7 0 -0.492540 7.381484 6.490039 9 7 0 3.769659 4.254637 11.989601 10 6 0 3.060455 11.797921 5.581534 11 6 0 1.478439 12.214581 4.284375 12 6 0 -0.101716 10.427981 5.116297 13 6 0 -0.055010 9.191334 4.180184 14 6 0 -1.351367 8.339601 4.374188 15 6 0 -1.369585 7.118403 3.444112 16 6 0 -1.478642 7.879727 5.803596 17 6 0 -2.193968 7.228425 8.034297 18 6 0 -0.874671 7.012494 7.765514 19 6 0 2.985526 4.722318 11.278235 20 6 0 0.120903 6.429463 8.682174 21 6 0 -0.114492 6.371043 10.060125 22 6 0 0.818259 5.809746 10.914033 23 6 0 2.013893 5.301545 10.396983 24 6 0 2.264332 5.361445 9.023461 25 6 0 1.322310 5.921919 8.177769 26 6 0 0.070367 9.649149 2.730453 27 6 0 1.179527 9.294243 1.966886 28 6 0 1.284284 9.733444 0.659010 29 6 0 0.321841 10.524095 0.058197 30 6 0 -0.789953 10.885379 0.808473 31 6 0 -0.892052 10.445707 2.114865 32 1 0 4.019570 11.849421 6.077684 33 1 0 0.822158 12.620281 3.528128 34 1 0 0.911351 7.972159 5.323308 35 1 0 -2.207664 8.975397 4.141066 36 1 0 -2.744246 7.002565 8.934889 37 1 0 -1.027552 6.781781 10.475313 38 1 0 0.628940 5.770581 11.980284 39 1 0 3.191519 4.967175 8.624180 40 1 0 1.510965 5.962941 7.112296 41 1 0 1.954244 8.676494 2.399700 42 1 0 0.442365 10.846415 -0.968791 43 1 0 -1.578161 11.502496 0.394379 44 1 0 -0.929890 11.080882 4.842124 45 1 0 -0.239437 10.104756 6.147352 46 1 0 -0.487788 6.499158 3.616973 47 1 0 -2.260862 6.514999 3.627508 48 1 0 -1.377770 7.428476 2.397898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918437 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482541 3.870524 5.596297 2.848116 0.000000 6 N 5.978605 5.174368 6.187664 3.085022 1.352515 7 N 7.666117 5.318603 5.658464 4.507739 2.188592 8 N 2.551342 5.245508 7.415058 2.763645 4.375867 9 N 9.341928 12.661159 13.161483 9.004158 10.140076 10 C 7.255853 5.836453 6.173248 4.069575 2.084640 11 C 6.630250 4.012965 5.261016 3.821434 1.343503 12 C 4.118054 2.996350 5.826104 2.421318 1.449264 13 C 4.045256 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994438 5.875238 2.438906 3.849365 15 C 3.697647 3.803864 5.594804 2.960661 5.057232 16 C 1.734487 4.218396 7.165715 2.938475 4.278415 17 C 1.718345 6.333312 9.531197 4.985968 5.954293 18 C 2.539999 6.338485 8.788807 4.082574 5.355814 19 C 8.187285 11.551205 12.265533 7.975707 9.148876 20 C 3.984752 7.620252 9.489285 4.755734 6.054812 21 C 4.699584 8.700392 10.838926 6.071748 7.039261 22 C 6.072197 9.922834 11.636539 6.956087 7.941066 23 C 6.758095 10.190818 11.222219 6.759762 7.983322 24 C 6.291537 9.291900 9.925537 5.608968 7.130448 25 C 4.977339 7.977215 8.987635 4.475241 6.116979 26 C 5.273801 2.369921 3.620821 2.360742 3.012520 27 C 6.427628 3.618378 2.346115 2.654658 3.657124 28 C 7.590388 4.070221 1.346432 4.037484 4.668446 29 C 7.836247 3.613972 2.350146 4.948672 5.138933 30 C 6.924451 2.343768 3.605938 4.797342 4.699976 31 C 5.611091 1.356890 4.059933 3.683567 3.671842 32 H 8.044526 6.910645 6.815156 4.792796 3.126712 33 H 6.809659 3.411780 5.075095 4.314627 2.133282 34 H 4.117655 4.772266 5.745056 0.977366 3.241513 35 H 2.847757 2.278200 6.220960 3.355115 4.117050 36 H 2.453565 7.246601 10.609805 6.048828 6.882610 37 H 4.423283 8.706665 11.363216 6.571880 7.290638 38 H 6.768758 10.780709 12.682224 7.975355 8.786088 39 H 7.115195 9.734034 9.767963 5.796383 7.455850 40 H 4.919357 7.364926 7.983149 3.631298 5.625750 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867840 4.502923 2.591051 5.991665 6.106267 43 H 7.360827 2.554630 4.506213 5.763783 5.426077 44 H 4.183528 2.295839 6.145154 3.359359 2.073677 45 H 3.538833 3.824917 6.766915 2.721654 2.044321 46 H 4.193394 4.642265 5.468431 2.623610 5.181679 47 H 3.433318 4.387887 6.569900 3.940017 5.961189 48 H 4.592842 3.471636 4.882127 3.367361 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447042 6.433756 0.000000 9 N 9.150285 11.239139 7.628151 0.000000 10 C 1.317543 1.358377 5.740563 9.923075 0.000000 11 C 2.200591 1.319583 5.666440 11.312865 2.087823 12 C 2.440102 3.603158 3.364677 10.016986 3.477428 13 C 3.301025 4.419553 2.966887 9.999303 4.296999 14 C 4.615758 5.900848 2.476368 10.045215 5.734268 15 C 5.743695 6.938866 3.180581 10.374891 6.789088 16 C 4.730729 6.443269 1.300710 8.885527 6.000414 17 C 6.070682 8.069051 2.302828 7.749367 7.382771 18 C 5.265939 7.383803 1.381671 6.857002 6.569269 19 C 8.226120 10.372556 6.488060 1.157424 9.084172 20 C 5.639459 7.872968 2.467410 5.383526 6.861142 21 C 6.543137 8.787691 3.729534 4.825835 7.719396 22 C 7.257100 9.502112 4.874451 3.505135 8.325937 23 C 7.175824 9.386523 5.086507 2.591364 8.153940 24 C 6.359741 8.533479 4.254307 3.505570 7.342268 25 C 5.539085 7.738040 2.876185 4.826946 6.654997 26 C 4.021797 4.375265 4.426472 11.336549 4.656878 27 C 4.393911 4.490323 5.187810 11.513524 4.782465 28 C 5.474296 5.062745 6.533737 12.828745 5.625664 29 C 6.164376 5.512895 7.204708 13.912295 6.295228 30 C 5.905906 5.415585 6.681762 13.775864 6.200040 31 C 4.901793 4.864574 5.356419 12.552741 5.428498 32 H 2.098323 2.151024 6.363303 9.627770 1.081073 33 H 3.229524 2.146008 6.160060 12.258396 3.146860 34 H 3.252132 5.042270 1.918611 8.150420 4.395655 35 H 5.092259 6.131159 3.316608 10.936794 6.147737 36 H 6.945732 8.963598 3.345303 7.701515 8.242268 37 H 6.913958 9.108433 4.065500 5.629632 8.113109 38 H 8.084712 10.307681 5.830567 3.487447 9.120586 39 H 6.615005 8.680668 4.894459 3.488268 7.478901 40 H 5.133413 7.230710 2.532488 5.639868 6.228253 41 H 4.189762 4.565181 4.939097 10.715164 4.592502 42 H 7.109645 6.236679 8.277316 14.914502 7.118042 43 H 6.699425 6.080237 7.437634 14.682637 6.964956 44 H 3.266325 3.954845 4.073383 10.943939 4.121132 45 H 2.528039 4.182864 2.756393 9.188504 3.751833 46 H 5.641804 6.970859 3.005500 9.657361 6.672812 47 H 6.642233 7.926488 3.474456 10.554668 7.748800 48 H 6.090224 6.952529 4.187058 11.338873 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391511 1.551704 0.000000 14 C 4.799097 2.544343 1.563211 0.000000 15 C 5.898161 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976895 2.526363 1.506948 2.481667 17 C 7.239492 4.809303 4.825177 3.916770 4.664923 18 C 6.687090 4.391055 4.274784 3.672812 4.350940 19 C 10.359508 8.947353 8.921843 8.919599 9.278022 20 C 7.392641 5.362199 5.284580 4.937099 5.489398 21 C 8.369209 6.395337 6.521601 6.142879 6.775355 22 C 9.241760 7.469149 7.585674 7.340096 7.892969 23 C 9.243417 7.657792 7.619671 7.538489 7.943003 24 C 8.369113 6.821576 6.595811 6.599881 6.886319 25 C 7.401385 5.630724 5.344789 5.240321 5.575427 26 C 3.313424 2.515640 1.525462 2.537342 2.997907 27 C 3.740117 3.584095 2.536407 3.621031 3.662574 28 C 4.397386 4.719193 3.806082 4.763612 4.651693 29 C 4.696386 5.076713 4.348454 5.118537 5.091569 30 C 4.358242 4.386370 3.844265 4.417069 4.633862 31 C 3.668094 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221890 6.638350 7.639451 33 H 1.080373 2.860420 3.598927 4.874858 5.922959 34 H 4.404443 2.664624 1.930537 2.481076 3.076190 35 H 4.909196 2.737900 2.163811 1.091708 2.153264 36 H 8.162320 5.770449 5.884719 4.952552 5.661426 37 H 8.609473 6.547595 6.810318 6.305187 7.047559 38 H 10.073421 8.327037 8.544641 8.268868 8.870003 39 H 8.619365 7.278120 6.937763 7.076263 7.229423 40 H 6.861574 5.149886 4.633796 4.619382 4.805021 41 H 4.036886 3.830741 2.733548 3.865122 3.816580 42 H 5.526399 6.123677 5.431264 6.168389 6.054333 43 H 4.998193 5.062706 4.689753 5.088637 5.344590 44 H 2.719634 1.089644 2.184943 2.812690 4.224808 45 H 3.297445 1.089273 2.176718 2.737931 4.183663 46 H 6.080915 4.222875 2.784297 2.169418 1.091289 47 H 6.848291 4.710609 3.511980 2.171149 1.091836 48 H 5.884176 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605367 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027095 2.500914 3.716477 1.399133 22 C 5.973034 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933609 3.763208 2.452062 2.418972 25 C 4.161135 3.753898 2.487174 3.717287 1.398358 26 C 3.869689 6.254428 5.761674 10.287681 6.766972 27 C 4.877199 7.243034 6.561265 10.529262 7.377177 28 C 6.126728 8.530428 7.909934 11.864803 8.754479 29 C 6.576020 8.989377 8.553697 12.909109 9.548789 30 C 5.870222 8.219313 7.962842 12.722165 9.092856 31 C 4.531565 6.861892 6.611890 11.478682 7.764396 32 H 6.787041 7.986864 7.085071 8.883162 7.166514 33 H 5.739712 7.646874 7.230625 11.274845 8.085924 34 H 2.439526 4.188747 3.174146 7.093999 3.779775 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820156 2.742003 2.723896 4.581580 2.158339 38 H 6.858707 5.066057 4.644080 2.673056 3.401434 39 H 6.184582 5.870662 4.631904 2.673274 3.401518 40 H 3.784773 4.022196 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289962 9.773813 6.919520 42 H 7.639159 10.054636 9.629207 13.927020 10.618566 43 H 6.511067 8.775833 8.659599 13.610892 9.864585 44 H 3.387175 5.160357 5.010094 9.858263 6.122569 45 H 2.569932 3.956518 3.547401 8.105368 4.479168 46 H 2.769311 4.791203 4.198046 8.597442 5.102119 47 H 2.685091 4.464665 4.392280 9.448382 5.588360 48 H 3.436944 5.698700 5.407167 10.257778 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031453 9.070355 9.025222 7.924635 6.718099 27 C 8.701730 9.608521 9.365059 8.151009 7.068806 28 C 10.081829 10.989908 10.723906 9.488883 8.429763 29 C 10.838671 11.845704 11.705920 10.526262 9.386608 30 C 10.316422 11.422379 11.444661 10.359949 9.132586 31 C 8.962959 10.091712 10.173514 9.140086 7.882059 32 H 7.934919 8.373550 8.096528 7.338412 6.842576 33 H 9.088304 10.046641 10.107684 9.217876 8.169294 34 H 5.104249 5.995073 5.838660 4.726258 3.538406 35 H 6.797006 8.065398 8.393761 7.543022 6.170852 36 H 2.929263 4.246324 5.260330 5.271335 4.275267 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262983 9.055527 8.680459 7.413495 6.432193 42 H 11.915370 12.911655 12.743473 11.543378 10.425188 43 H 11.040869 12.198908 12.304744 11.266691 10.006835 44 H 7.076369 8.228546 8.539499 7.771653 6.543228 45 H 5.409808 6.502851 6.797624 6.086038 4.904872 46 H 6.455228 7.445007 7.325381 6.172412 4.940700 47 H 6.782786 7.941776 8.097641 7.136132 5.822005 48 H 7.837331 8.942448 8.944974 7.838086 6.554925 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625065 5.611901 6.428154 7.187761 7.198991 33 H 3.166875 3.691573 4.096245 4.084695 3.606288 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094400 36 H 7.309000 8.318705 9.600882 10.029842 9.215973 37 H 8.331271 9.142046 10.507936 11.150878 10.504465 38 H 10.045629 10.629557 12.012702 12.838472 12.368661 39 H 8.148526 8.190921 9.476223 10.606153 10.581235 40 H 5.904574 6.138620 7.477498 8.484011 8.322427 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040810 45 H 3.461033 4.488506 5.708020 6.129330 5.423659 46 H 3.319623 3.649004 4.727620 5.433278 5.217079 47 H 4.007772 4.724208 5.633687 5.956777 5.404698 48 H 2.671906 3.194781 3.927231 4.236241 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026257 4.983539 0.000000 35 H 2.828097 7.126636 4.779194 3.483165 0.000000 36 H 7.861207 8.798002 8.573858 5.229438 5.211596 37 H 9.129064 8.396045 9.261366 5.632007 6.806416 38 H 11.022555 9.126300 10.880931 7.017266 8.931434 39 H 9.437216 7.384823 9.494927 5.012469 8.081790 40 H 7.130497 6.481833 7.592159 2.756260 5.633054 41 H 3.363428 5.278314 4.255399 3.182954 4.521413 42 H 3.383810 7.965879 4.849033 6.933384 6.052603 43 H 2.132516 7.984667 4.102604 6.554029 4.562912 44 H 2.800504 5.158916 2.676940 3.644978 2.560714 45 H 4.099159 4.603026 3.783541 2.559557 3.028952 46 H 4.242052 7.415975 6.260351 2.653093 3.060131 47 H 4.428566 8.596700 6.840275 3.880978 2.513987 48 H 3.069155 7.887766 5.750821 3.754156 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317043 0.000000 38 H 4.708566 2.455896 0.000000 39 H 6.282727 4.951772 4.298338 0.000000 40 H 4.744416 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814566 10.098928 7.350785 5.456044 42 H 11.091103 12.233129 13.909617 11.582245 9.502325 43 H 9.723655 11.145114 13.113327 11.540793 9.239035 44 H 6.056012 7.086934 9.032307 8.286578 6.107763 45 H 4.864979 5.513124 7.318623 6.655890 4.598875 46 H 5.798728 6.885350 8.468936 6.399718 4.061997 47 H 5.351605 6.963093 8.869835 7.555855 5.164803 48 H 6.691854 8.110826 9.929633 8.105737 5.719975 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975349 4.514472 0.000000 45 H 4.571330 7.187100 6.069807 1.770076 0.000000 46 H 3.490855 6.386945 6.050406 4.763260 4.411896 47 H 4.893536 6.869831 5.982837 4.908571 4.829299 48 H 3.558071 5.131257 4.544435 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4456035525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3161 1762. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2413 2235. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000081 0.000000714 0.000000282 2 9 0.000000363 0.000001143 0.000000681 3 9 -0.000000388 0.000000378 -0.000000105 4 8 -0.000000150 -0.000000046 -0.000000108 5 7 0.000000829 -0.000000192 0.000000446 6 7 0.000000602 -0.000000536 0.000000085 7 7 0.000001233 -0.000000467 0.000000418 8 7 -0.000000228 0.000000117 -0.000000054 9 7 -0.000000372 -0.000002196 -0.000001076 10 6 0.000000985 -0.000000862 0.000000307 11 6 0.000000756 -0.000000261 0.000000585 12 6 0.000000582 0.000000264 0.000000418 13 6 0.000000043 0.000000350 0.000000133 14 6 -0.000000190 0.000000696 0.000000153 15 6 -0.000000659 0.000000878 -0.000000024 16 6 -0.000000077 0.000000422 0.000000132 17 6 -0.000000123 0.000000261 0.000000068 18 6 -0.000000110 -0.000000037 -0.000000242 19 6 -0.000000728 -0.000001622 -0.000001263 20 6 -0.000000244 -0.000000504 -0.000000339 21 6 -0.000000093 -0.000000712 -0.000000277 22 6 0.000000017 -0.000001200 -0.000000596 23 6 -0.000000233 -0.000001426 -0.000000695 24 6 -0.000000505 -0.000001184 -0.000000575 25 6 -0.000000376 -0.000000769 -0.000000591 26 6 -0.000000004 0.000000569 0.000000207 27 6 -0.000000217 0.000000378 0.000000051 28 6 -0.000000225 0.000000565 0.000000132 29 6 -0.000000062 0.000000965 0.000000339 30 6 0.000000131 0.000001154 0.000000578 31 6 0.000000190 0.000000923 0.000000494 32 1 0.000001051 -0.000001167 0.000000143 33 1 0.000000964 0.000000217 0.000000639 34 1 -0.000000183 -0.000000144 -0.000000164 35 1 -0.000000026 0.000000979 0.000000375 36 1 -0.000000040 0.000000266 0.000000096 37 1 0.000000063 -0.000000522 -0.000000150 38 1 -0.000000057 -0.000001257 -0.000000543 39 1 -0.000000668 -0.000001340 -0.000000976 40 1 -0.000000545 -0.000000606 -0.000000597 41 1 -0.000000323 0.000000067 -0.000000174 42 1 -0.000000085 0.000001110 0.000000395 43 1 0.000000269 0.000001461 0.000000755 44 1 0.000000663 0.000000466 0.000000600 45 1 0.000000528 0.000000043 0.000000340 46 1 -0.000000797 0.000000556 -0.000000261 47 1 -0.000000798 0.000001069 -0.000000052 48 1 -0.000000682 0.000001040 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002196 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 0.000000319 RMS 0.000000064 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= -5.46D-11 DEPred=-3.46D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.45168646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.619247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978227 7.926376 6.673960 2 9 0 -1.988313 10.819651 2.821653 3 9 0 2.368653 9.374700 -0.053945 4 8 0 1.084344 8.418093 4.470980 5 7 0 1.125731 11.198053 5.088923 6 7 0 2.144376 10.918893 5.933749 7 7 0 2.700573 12.625039 4.565931 8 7 0 -0.492542 7.381495 6.490042 9 7 0 3.769675 4.254701 11.989620 10 6 0 3.060485 11.797875 5.581534 11 6 0 1.478474 12.214553 4.284374 12 6 0 -0.101704 10.427976 5.116300 13 6 0 -0.055013 9.191331 4.180183 14 6 0 -1.351376 8.339609 4.374189 15 6 0 -1.369611 7.118418 3.444105 16 6 0 -1.478649 7.879723 5.803595 17 6 0 -2.193982 7.228380 8.034280 18 6 0 -0.874678 7.012482 7.765509 19 6 0 2.985539 4.722368 11.278249 20 6 0 0.120901 6.429465 8.682173 21 6 0 -0.114519 6.371003 10.060118 22 6 0 0.818237 5.809722 10.914031 23 6 0 2.013900 5.301579 10.396992 24 6 0 2.264364 5.361520 9.023476 25 6 0 1.322336 5.921978 8.177779 26 6 0 0.070361 9.649151 2.730453 27 6 0 1.179514 9.294236 1.966880 28 6 0 1.284269 9.733441 0.659005 29 6 0 0.321831 10.524104 0.058199 30 6 0 -0.789955 10.885396 0.808481 31 6 0 -0.892053 10.445720 2.114872 32 1 0 4.019600 11.849362 6.077683 33 1 0 0.822199 12.620259 3.528125 34 1 0 0.911346 7.972154 5.323304 35 1 0 -2.207669 8.975413 4.141077 36 1 0 -2.744265 7.002499 8.934865 37 1 0 -1.027602 6.781696 10.475299 38 1 0 0.628899 5.770524 11.980277 39 1 0 3.191573 4.967296 8.624204 40 1 0 1.511010 5.963032 7.112311 41 1 0 1.954227 8.676478 2.399688 42 1 0 0.442354 10.846426 -0.968789 43 1 0 -1.578159 11.502522 0.394393 44 1 0 -0.929872 11.080888 4.842131 45 1 0 -0.239428 10.104749 6.147354 46 1 0 -0.487818 6.499165 3.616955 47 1 0 -2.260892 6.515019 3.627503 48 1 0 -1.377801 7.428497 2.397893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918458 0.000000 3 F 8.715014 5.416650 0.000000 4 O 4.647514 4.234263 4.799947 0.000000 5 N 5.482579 3.870526 5.596299 2.848112 0.000000 6 N 5.978639 5.174370 6.187674 3.085021 1.352515 7 N 7.666158 5.318607 5.658456 4.507727 2.188592 8 N 2.551342 5.245505 7.415057 2.763642 4.375849 9 N 9.341928 12.661145 13.161485 9.004153 10.140029 10 C 7.255889 5.836457 6.173251 4.069568 2.084640 11 C 6.630291 4.012969 5.261007 3.821423 1.343503 12 C 4.118092 2.996349 5.826104 2.421318 1.449264 13 C 4.045270 2.869613 4.882174 1.407336 2.499379 14 C 2.847165 2.994439 5.875236 2.438906 3.849364 15 C 3.697622 3.803862 5.594799 2.960663 5.057231 16 C 1.734487 4.218401 7.165714 2.938475 4.278418 17 C 1.718345 6.333325 9.531197 4.985975 5.954320 18 C 2.540000 6.338488 8.788807 4.082576 5.355815 19 C 8.187285 11.551193 12.265535 7.975702 9.148832 20 C 3.984752 7.620250 9.489286 4.755734 6.054796 21 C 4.699582 8.700399 10.838939 6.071763 7.039276 22 C 6.072196 9.922837 11.636552 6.956099 7.941067 23 C 6.758095 10.190809 11.222221 6.759759 7.983285 24 C 6.291539 9.291881 9.925526 5.608948 7.130379 25 C 4.977341 7.977198 8.987622 4.475219 6.116915 26 C 5.273811 2.369921 3.620821 2.360741 3.012521 27 C 6.427632 3.618378 2.346115 2.654657 3.657126 28 C 7.590391 4.070221 1.346432 4.037483 4.668448 29 C 7.836253 3.613972 2.350146 4.948672 5.138935 30 C 6.924462 2.343768 3.605938 4.797342 4.699978 31 C 5.611105 1.356890 4.059933 3.683567 3.671844 32 H 8.044560 6.910649 6.815163 4.792790 3.126712 33 H 6.809703 3.411785 5.075076 4.314614 2.133282 34 H 4.117662 4.772266 5.745057 0.977366 3.241499 35 H 2.847760 2.278202 6.220961 3.355115 4.117050 36 H 2.453564 7.246618 10.609805 6.048836 6.882646 37 H 4.423280 8.706684 11.363239 6.571906 7.290686 38 H 6.768756 10.780718 12.682245 7.975374 8.786107 39 H 7.115197 9.734006 9.767941 5.796350 7.455752 40 H 4.919362 7.364900 7.983123 3.631252 5.625654 41 H 6.569715 4.507202 2.584488 2.261352 3.778457 42 H 8.867845 4.502923 2.591051 5.991665 6.106269 43 H 7.360841 2.554630 4.506214 5.763783 5.426080 44 H 4.183575 2.295838 6.145152 3.359359 2.073677 45 H 3.538876 3.824914 6.766917 2.721656 2.044321 46 H 4.193370 4.642262 5.468422 2.623611 5.181677 47 H 3.433278 4.387887 6.569895 3.940018 5.961189 48 H 4.592820 3.471631 4.882124 3.367365 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447020 6.433735 0.000000 9 N 9.150225 11.239070 7.628151 0.000000 10 C 1.317543 1.358377 5.740540 9.923002 0.000000 11 C 2.200591 1.319583 5.666422 11.312810 2.087823 12 C 2.440102 3.603158 3.364665 10.016957 3.477428 13 C 3.301026 4.419548 2.966882 9.999293 4.296997 14 C 4.615757 5.900844 2.476370 10.045219 5.734265 15 C 5.743696 6.938859 3.180596 10.374920 6.789085 16 C 4.730729 6.443270 1.300710 8.885527 6.000413 17 C 6.070706 8.069080 2.302827 7.749367 7.382796 18 C 5.265935 7.383801 1.381671 6.857002 6.569264 19 C 8.226065 10.372494 6.488061 1.157424 9.084105 20 C 5.639437 7.872947 2.467410 5.383526 6.861118 21 C 6.543151 8.787707 3.729536 4.825834 7.719410 22 C 7.257099 9.502111 4.874453 3.505134 8.325934 23 C 7.175777 9.386472 5.086508 2.591363 8.153884 24 C 6.359654 8.533387 4.254306 3.505570 7.342168 25 C 5.539005 7.737959 2.876184 4.826946 6.654909 26 C 4.021801 4.375261 4.426469 11.336542 4.656879 27 C 4.393918 4.490316 5.187808 11.513521 4.782466 28 C 5.474304 5.062740 6.533736 12.828744 5.625667 29 C 6.164383 5.512893 7.204707 13.912291 6.295233 30 C 5.905912 5.415586 6.681760 13.775856 6.200044 31 C 4.901797 4.864574 5.356416 12.552731 5.428501 32 H 2.098323 2.151024 6.363278 9.627685 1.081073 33 H 3.229524 2.146008 6.160045 12.258347 3.146860 34 H 3.252118 5.042250 1.918608 8.150415 4.395636 35 H 5.092257 6.131159 3.316606 10.936791 6.147736 36 H 6.945765 8.963638 3.345303 7.701515 8.242304 37 H 6.914009 9.108489 4.065504 5.629631 8.113164 38 H 8.084731 10.307703 5.830570 3.487447 9.120607 39 H 6.614883 8.680535 4.894457 3.488269 7.478759 40 H 5.133295 7.230591 2.532485 5.639867 6.228125 41 H 4.189769 4.565170 4.939095 10.715164 4.592502 42 H 7.109652 6.236677 8.277315 14.914498 7.118047 43 H 6.699430 6.080241 7.437632 14.682627 6.964962 44 H 3.266324 3.954848 4.073374 10.943910 4.121133 45 H 2.528038 4.182865 2.756378 9.188473 3.751833 46 H 5.641805 6.970848 3.005521 9.657400 6.672807 47 H 6.642233 7.926482 3.474473 10.554703 7.748797 48 H 6.090227 6.952523 4.187072 11.338902 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391506 1.551704 0.000000 14 C 4.799095 2.544344 1.563210 0.000000 15 C 5.898155 3.918801 2.562606 1.535154 0.000000 16 C 5.462908 2.976902 2.526365 1.506948 2.481666 17 C 7.239521 4.809330 4.825187 3.916769 4.664910 18 C 6.687090 4.391059 4.274786 3.672813 4.350944 19 C 10.359458 8.947326 8.921834 8.919602 9.278049 20 C 7.392624 5.362191 5.284578 4.937102 5.489412 21 C 8.369225 6.395352 6.521613 6.142883 6.775361 22 C 9.241760 7.469153 7.585681 7.340101 7.892982 23 C 9.243376 7.657770 7.619664 7.538492 7.943028 24 C 8.369037 6.821530 6.595790 6.599883 6.886352 25 C 7.401317 5.630681 5.344768 5.240322 5.575457 26 C 3.313418 2.515640 1.525462 2.537342 2.997904 27 C 3.740108 3.584095 2.536407 3.621030 3.662570 28 C 4.397378 4.719194 3.806082 4.763611 4.651689 29 C 4.696381 5.076713 4.348454 5.118536 5.091565 30 C 4.358241 4.386369 3.844265 4.417069 4.633858 31 C 3.668093 3.103794 2.557271 3.122690 3.614673 32 H 3.131557 4.464275 5.221888 6.638347 7.639448 33 H 1.080373 2.860420 3.598920 4.874856 5.922951 34 H 4.404425 2.664617 1.930536 2.481079 3.076202 35 H 4.909197 2.737898 2.163811 1.091708 2.153264 36 H 8.162359 5.770482 5.884731 4.952551 5.661410 37 H 8.609525 6.547634 6.810342 6.305193 7.047556 38 H 10.073441 8.327054 8.544655 8.268873 8.870011 39 H 8.619256 7.278056 6.937731 7.076264 7.229464 40 H 6.861473 5.149819 4.633759 4.619381 4.805063 41 H 4.036875 3.830742 2.733548 3.865120 3.816577 42 H 5.526394 6.123676 5.431264 6.168389 6.054329 43 H 4.998194 5.062705 4.689753 5.088638 5.344587 44 H 2.719636 1.089644 2.184943 2.812693 4.224810 45 H 3.297447 1.089273 2.176718 2.737930 4.183664 46 H 6.080906 4.222876 2.784296 2.169418 1.091289 47 H 6.848286 4.710610 3.511980 2.171149 1.091836 48 H 5.884170 4.244412 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717529 3.027092 2.500914 3.716476 1.399133 22 C 5.973035 4.402161 3.771708 2.451977 2.418998 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933611 3.763209 2.452062 2.418972 25 C 4.161134 3.753901 2.487175 3.717286 1.398358 26 C 3.869690 6.254435 5.761676 10.287675 6.766971 27 C 4.877198 7.243037 6.561266 10.529259 7.377177 28 C 6.126728 8.530431 7.909935 11.864801 8.754480 29 C 6.576021 8.989382 8.553698 12.909105 9.548789 30 C 5.870224 8.219321 7.962844 12.722158 9.092855 31 C 4.531568 6.861901 6.611892 11.478673 7.764394 32 H 6.787039 7.986887 7.085064 8.883085 7.166485 33 H 5.739717 7.646905 7.230628 11.274801 8.085911 34 H 2.439528 4.188754 3.174148 7.093994 3.779774 35 H 2.120371 4.267241 4.332029 9.797807 5.703126 36 H 3.489436 1.079299 2.205187 6.597052 2.932813 37 H 4.820159 2.741996 2.723896 4.581579 2.158339 38 H 6.858709 5.066053 4.644079 2.673056 3.401435 39 H 6.184581 5.870666 4.631905 2.673274 3.401518 40 H 3.784773 4.022201 2.686917 4.590046 2.148123 41 H 4.899596 7.145156 6.289962 9.773813 6.919521 42 H 7.639160 10.054640 9.629209 13.927017 10.618566 43 H 6.511071 8.775843 8.659602 13.610884 9.864584 44 H 3.387185 5.160389 5.010101 9.858237 6.122563 45 H 2.569938 3.956549 3.547405 8.105339 4.479158 46 H 2.769310 4.791191 4.198054 8.597478 5.102139 47 H 2.685088 4.464644 4.392283 9.448414 5.588376 48 H 3.436943 5.698689 5.407171 10.257806 6.537304 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031465 9.070363 9.025217 7.924617 6.718082 27 C 8.701743 9.608531 9.365058 8.150994 7.068791 28 C 10.081842 10.989919 10.723906 9.488870 8.429749 29 C 10.838683 11.845713 11.705918 10.526248 9.386595 30 C 10.316431 11.422386 11.444656 10.359933 9.132571 31 C 8.962969 10.091718 10.173507 9.140069 7.882043 32 H 7.934932 8.373544 8.096464 7.338300 6.842479 33 H 9.088321 10.046643 10.107649 9.217810 8.169235 34 H 5.104262 5.995082 5.838656 4.726240 3.538385 35 H 6.797006 8.065397 8.393758 7.543018 6.170849 36 H 2.929257 4.246320 5.260330 5.271340 4.275272 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144820 1.083636 2.155210 3.403631 3.868176 39 H 3.868137 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.262997 9.055540 8.680459 7.413481 6.432177 42 H 11.915381 12.911665 12.743471 11.543365 10.425175 43 H 11.040878 12.198913 12.304738 11.266675 10.006821 44 H 7.076384 8.228551 8.539478 7.771612 6.543191 45 H 5.409823 6.502855 6.797599 6.085990 4.904825 46 H 6.455240 7.445027 7.325414 6.172455 4.940741 47 H 6.782787 7.941786 8.097670 7.136177 5.822047 48 H 7.837338 8.942461 8.944998 7.838119 6.554954 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625067 5.611904 6.428160 7.187768 7.198997 33 H 3.166864 3.691557 4.096228 4.084682 3.606281 34 H 3.200383 3.617375 4.999689 5.880587 5.636048 35 H 2.762825 4.037548 4.989295 5.046455 4.094404 36 H 7.309009 8.318709 9.600885 10.029848 9.215983 37 H 8.331294 9.142069 10.507958 11.150900 10.504485 38 H 10.045644 10.629575 12.012720 12.838488 12.368674 39 H 8.148498 8.190895 9.476199 10.606129 10.581210 40 H 5.904542 6.138589 7.477470 8.483986 8.322402 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740350 3.988571 4.921034 4.976221 4.040808 45 H 3.461033 4.488507 5.708021 6.129330 5.423657 46 H 3.319618 3.648996 4.727611 5.433269 5.217072 47 H 4.007770 4.724205 5.633683 5.956774 5.404696 48 H 2.671904 3.194780 3.927228 4.236237 3.849928 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108789 4.161478 0.000000 34 H 4.434502 5.026239 4.983522 0.000000 35 H 2.828100 7.126634 4.779196 3.483166 0.000000 36 H 7.861219 8.798036 8.573899 5.229445 5.211596 37 H 9.129085 8.396101 9.261415 5.632030 6.806418 38 H 11.022566 9.126322 10.880952 7.017282 8.931433 39 H 9.437189 7.384662 9.494830 5.012439 8.081785 40 H 7.130469 6.481694 7.592070 2.756214 5.633050 41 H 3.363428 5.278315 4.255381 3.182955 4.521413 42 H 3.383810 7.965887 4.849021 6.933385 6.052606 43 H 2.132516 7.984673 4.102601 6.554030 4.562916 44 H 2.800502 5.158917 2.676944 3.644974 2.560716 45 H 4.099157 4.603026 3.783544 2.559551 3.028947 46 H 4.242046 7.415970 6.260338 2.653108 3.060131 47 H 4.428564 8.596696 6.840270 3.880989 2.513987 48 H 3.069151 7.887766 5.750811 3.754169 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317029 0.000000 38 H 4.708559 2.455896 0.000000 39 H 6.282733 4.951772 4.298337 0.000000 40 H 4.744424 4.292372 4.950988 2.470142 0.000000 41 H 8.221105 8.814590 10.098948 7.350759 5.456010 42 H 11.091108 12.233150 13.909633 11.582223 9.502302 43 H 9.723666 11.145133 13.113338 11.540768 9.239012 44 H 6.056051 7.086973 9.032323 8.286519 6.107706 45 H 4.865016 5.513167 7.318640 6.655823 4.598804 46 H 5.798712 6.885352 8.468951 6.399771 4.062051 47 H 5.351577 6.963076 8.869836 7.555914 5.164864 48 H 6.691838 8.110825 9.929643 8.105778 5.720013 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975346 4.514468 0.000000 45 H 4.571333 7.187100 6.069805 1.770076 0.000000 46 H 3.490847 6.386936 6.050400 4.763261 4.411899 47 H 4.893533 6.869827 5.982835 4.908573 4.829299 48 H 3.558071 5.131253 4.544430 4.417567 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724525 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 3121.4460371279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000010 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2850 2397. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000186 0.000000770 0.000000281 2 9 0.000000352 0.000001109 0.000000706 3 9 -0.000000431 0.000000405 -0.000000062 4 8 -0.000000178 -0.000000076 -0.000000052 5 7 0.000000704 0.000000015 0.000000114 6 7 0.000001064 -0.000000837 0.000000460 7 7 0.000000661 -0.000000657 0.000000375 8 7 -0.000000123 -0.000000085 -0.000000094 9 7 -0.000000522 -0.000002159 -0.000001216 10 6 0.000000934 -0.000000747 0.000000319 11 6 0.000001227 0.000000241 0.000000402 12 6 0.000000237 -0.000000031 0.000000391 13 6 0.000000198 0.000000330 0.000000224 14 6 -0.000000206 0.000000608 0.000000248 15 6 -0.000000619 0.000000869 -0.000000062 16 6 -0.000000511 0.000000627 -0.000000119 17 6 -0.000000061 0.000000359 0.000000057 18 6 -0.000000245 -0.000000132 0.000000076 19 6 -0.000000201 -0.000001897 -0.000000783 20 6 -0.000000198 -0.000000489 -0.000000337 21 6 -0.000000079 -0.000000658 -0.000000360 22 6 -0.000000251 -0.000001016 -0.000000488 23 6 -0.000000429 -0.000001341 -0.000000778 24 6 -0.000000509 -0.000001222 -0.000000975 25 6 -0.000000424 -0.000000779 -0.000000590 26 6 -0.000000097 0.000000570 0.000000265 27 6 -0.000000109 0.000000377 -0.000000028 28 6 -0.000000161 0.000000584 0.000000067 29 6 -0.000000100 0.000000957 0.000000363 30 6 0.000000173 0.000001135 0.000000522 31 6 0.000000133 0.000000989 0.000000470 32 1 0.000001028 -0.000001179 0.000000167 33 1 0.000001009 0.000000118 0.000000761 34 1 -0.000000158 -0.000000094 -0.000000238 35 1 -0.000000021 0.000000982 0.000000373 36 1 0.000000003 0.000000307 0.000000078 37 1 0.000000136 -0.000000458 -0.000000148 38 1 0.000000006 -0.000001204 -0.000000512 39 1 -0.000000661 -0.000001458 -0.000000970 40 1 -0.000000571 -0.000000682 -0.000000579 41 1 -0.000000308 0.000000086 -0.000000151 42 1 -0.000000088 0.000001102 0.000000412 43 1 0.000000260 0.000001431 0.000000760 44 1 0.000000683 0.000000493 0.000000588 45 1 0.000000546 0.000000063 0.000000387 46 1 -0.000000808 0.000000559 -0.000000271 47 1 -0.000000791 0.000001079 -0.000000057 48 1 -0.000000678 0.000001035 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002159 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 0.000000527 RMS 0.000000109 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= 3.64D-11 DEPred=-2.62D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.62305253D-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= 2.88362054D-03 Quartic linear search produced a step of -0.76062. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 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0.00000 2.09320 A58 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09071 -0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 0.00000 2.06131 A76 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-3.12683 0.00000 -0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01501 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 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 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D117 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000178 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.584295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978211 7.926419 6.673975 2 9 0 -1.988317 10.819635 2.821644 3 9 0 2.368669 9.374707 -0.053936 4 8 0 1.084352 8.418105 4.470989 5 7 0 1.125715 11.198072 5.088918 6 7 0 2.144365 10.918922 5.933740 7 7 0 2.700536 12.625081 4.565926 8 7 0 -0.492540 7.381487 6.490042 9 7 0 3.769658 4.254641 11.989604 10 6 0 3.060462 11.797918 5.581526 11 6 0 1.478442 12.214580 4.284371 12 6 0 -0.101713 10.427982 5.116298 13 6 0 -0.055009 9.191335 4.180185 14 6 0 -1.351367 8.339604 4.374190 15 6 0 -1.369586 7.118406 3.444114 16 6 0 -1.478642 7.879728 5.803598 17 6 0 -2.193970 7.228419 8.034295 18 6 0 -0.874672 7.012493 7.765515 19 6 0 2.985526 4.722321 11.278237 20 6 0 0.120902 6.429462 8.682175 21 6 0 -0.114500 6.371029 10.060124 22 6 0 0.818251 5.809733 10.914033 23 6 0 2.013892 5.301547 10.396985 24 6 0 2.264338 5.361460 9.023465 25 6 0 1.322316 5.921932 8.177772 26 6 0 0.070366 9.649150 2.730454 27 6 0 1.179525 9.294241 1.966885 28 6 0 1.284280 9.733442 0.659009 29 6 0 0.321838 10.524095 0.058197 30 6 0 -0.789953 10.885381 0.808474 31 6 0 -0.892052 10.445709 2.114867 32 1 0 4.019578 11.849416 6.077672 33 1 0 0.822160 12.620280 3.528126 34 1 0 0.911351 7.972159 5.323308 35 1 0 -2.207664 8.975399 4.141068 36 1 0 -2.744250 7.002556 8.934886 37 1 0 -1.027566 6.781755 10.475311 38 1 0 0.628926 5.770558 11.980282 39 1 0 3.191530 4.967201 8.624186 40 1 0 1.510976 5.962965 7.112301 41 1 0 1.954241 8.676490 2.399698 42 1 0 0.442361 10.846414 -0.968792 43 1 0 -1.578161 11.502500 0.394381 44 1 0 -0.929887 11.080884 4.842126 45 1 0 -0.239432 10.104757 6.147353 46 1 0 -0.487790 6.499160 3.616976 47 1 0 -2.260864 6.515002 3.627510 48 1 0 -1.377770 7.428477 2.397900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918440 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482548 3.870522 5.596297 2.848116 0.000000 6 N 5.978613 5.174366 6.187662 3.085021 1.352515 7 N 7.666124 5.318599 5.658462 4.507739 2.188592 8 N 2.551342 5.245508 7.415058 2.763646 4.375868 9 N 9.341927 12.661158 13.161485 9.004159 10.140076 10 C 7.255861 5.836450 6.173245 4.069574 2.084640 11 C 6.630256 4.012961 5.261016 3.821434 1.343503 12 C 4.118060 2.996349 5.826104 2.421317 1.449264 13 C 4.045258 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994438 5.875237 2.438906 3.849365 15 C 3.697643 3.803866 5.594801 2.960659 5.057231 16 C 1.734487 4.218397 7.165715 2.938475 4.278417 17 C 1.718345 6.333314 9.531197 4.985970 5.954301 18 C 2.539999 6.338486 8.788807 4.082575 5.355819 19 C 8.187285 11.551205 12.265535 7.975707 9.148876 20 C 3.984752 7.620253 9.489286 4.755736 6.054815 21 C 4.699584 8.700396 10.838931 6.071754 7.039274 22 C 6.072197 9.922838 11.636544 6.956092 7.941076 23 C 6.758095 10.190818 11.222221 6.759763 7.983323 24 C 6.291538 9.291897 9.925535 5.608964 7.130440 25 C 4.977340 7.977211 8.987632 4.475237 6.116971 26 C 5.273802 2.369921 3.620821 2.360742 3.012519 27 C 6.427628 3.618378 2.346115 2.654658 3.657124 28 C 7.590388 4.070221 1.346432 4.037484 4.668445 29 C 7.836247 3.613972 2.350146 4.948672 5.138931 30 C 6.924452 2.343768 3.605938 4.797342 4.699974 31 C 5.611092 1.356890 4.059933 3.683567 3.671840 32 H 8.044535 6.910642 6.815152 4.792794 3.126712 33 H 6.809664 3.411777 5.075096 4.314628 2.133282 34 H 4.117656 4.772266 5.745056 0.977366 3.241513 35 H 2.847758 2.278201 6.220959 3.355115 4.117051 36 H 2.453565 7.246604 10.609805 6.048830 6.882620 37 H 4.423282 8.706672 11.363224 6.571889 7.290659 38 H 6.768757 10.780715 12.682232 7.975362 8.786104 39 H 7.115195 9.734028 9.767958 5.796376 7.455834 40 H 4.919358 7.364919 7.983142 3.631287 5.625731 41 H 6.569714 4.507202 2.584488 2.261353 3.778456 42 H 8.867839 4.502923 2.591051 5.991665 6.106266 43 H 7.360828 2.554630 4.506214 5.763783 5.426075 44 H 4.183533 2.295839 6.145156 3.359359 2.073677 45 H 3.538842 3.824917 6.766916 2.721653 2.044321 46 H 4.193390 4.642267 5.468429 2.623608 5.181678 47 H 3.433313 4.387889 6.569896 3.940016 5.961189 48 H 4.592840 3.471639 4.882122 3.367359 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447043 6.433757 0.000000 9 N 9.150285 11.239140 7.628151 0.000000 10 C 1.317543 1.358377 5.740565 9.923077 0.000000 11 C 2.200591 1.319583 5.666440 11.312865 2.087823 12 C 2.440102 3.603158 3.364677 10.016985 3.477428 13 C 3.301024 4.419552 2.966887 9.999303 4.296998 14 C 4.615758 5.900847 2.476369 10.045216 5.734268 15 C 5.743694 6.938864 3.180581 10.374892 6.789086 16 C 4.730732 6.443270 1.300710 8.885527 6.000416 17 C 6.070692 8.069060 2.302828 7.749367 7.382781 18 C 5.265945 7.383809 1.381671 6.857002 6.569276 19 C 8.226122 10.372558 6.488060 1.157424 9.084174 20 C 5.639464 7.872973 2.467410 5.383526 6.861148 21 C 6.543154 8.787708 3.729535 4.825834 7.719414 22 C 7.257115 9.502127 4.874452 3.505135 8.325953 23 C 7.175827 9.386526 5.086507 2.591363 8.153943 24 C 6.359732 8.533470 4.254306 3.505570 7.342258 25 C 5.539076 7.738031 2.876184 4.826946 6.654987 26 C 4.021795 4.375262 4.426472 11.336549 4.656875 27 C 4.393909 4.490321 5.187810 11.513525 4.782462 28 C 5.474294 5.062742 6.533737 12.828747 5.625660 29 C 6.164373 5.512891 7.204708 13.912297 6.295224 30 C 5.905904 5.415581 6.681762 13.775865 6.200036 31 C 4.901791 4.864570 5.356419 12.552741 5.428495 32 H 2.098323 2.151024 6.363305 9.627773 1.081073 33 H 3.229524 2.146008 6.160060 12.258396 3.146860 34 H 3.252132 5.042271 1.918611 8.150421 4.395655 35 H 5.092260 6.131159 3.316608 10.936794 6.147738 36 H 6.945744 8.963609 3.345303 7.701515 8.242281 37 H 6.913984 9.108459 4.065502 5.629631 8.113137 38 H 8.084732 10.307703 5.830568 3.487447 9.120610 39 H 6.614986 8.680649 4.894458 3.488268 7.478880 40 H 5.133391 7.230689 2.532486 5.639868 6.228230 41 H 4.189761 4.565180 4.939097 10.715166 4.592500 42 H 7.109642 6.236675 8.277316 14.914503 7.118038 43 H 6.699422 6.080232 7.437634 14.682637 6.964952 44 H 3.266325 3.954845 4.073382 10.943937 4.121132 45 H 2.528040 4.182864 2.756393 9.188502 3.751833 46 H 5.641803 6.970856 3.005500 9.657362 6.672809 47 H 6.642233 7.926486 3.474457 10.554669 7.748799 48 H 6.090222 6.952525 4.187059 11.338873 6.994668 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391510 1.551704 0.000000 14 C 4.799097 2.544344 1.563211 0.000000 15 C 5.898160 3.918801 2.562606 1.535154 0.000000 16 C 5.462906 2.976897 2.526363 1.506948 2.481667 17 C 7.239499 4.809309 4.825180 3.916769 4.664920 18 C 6.687094 4.391057 4.274786 3.672812 4.350938 19 C 10.359509 8.947352 8.921843 8.919599 9.278023 20 C 7.392644 5.362201 5.284581 4.937100 5.489397 21 C 8.369223 6.395346 6.521606 6.142880 6.775353 22 C 9.241771 7.469156 7.585678 7.340098 7.892968 23 C 9.243419 7.657792 7.619672 7.538489 7.943004 24 C 8.369104 6.821569 6.595807 6.599881 6.886321 25 C 7.401376 5.630717 5.344785 5.240320 5.575429 26 C 3.313422 2.515640 1.525462 2.537342 2.997906 27 C 3.740116 3.584095 2.536407 3.621030 3.662572 28 C 4.397385 4.719194 3.806082 4.763611 4.651691 29 C 4.696384 5.076714 4.348454 5.118536 5.091568 30 C 4.358239 4.386369 3.844265 4.417069 4.633862 31 C 3.668091 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221888 6.638350 7.639449 33 H 1.080373 2.860420 3.598927 4.874858 5.922958 34 H 4.404443 2.664623 1.930537 2.481075 3.076189 35 H 4.909196 2.737901 2.163812 1.091708 2.153264 36 H 8.162329 5.770456 5.884722 4.952552 5.661422 37 H 8.609495 6.547610 6.810327 6.305190 7.047556 38 H 10.073438 8.327047 8.544648 8.268870 8.870001 39 H 8.619348 7.278108 6.937756 7.076262 7.229426 40 H 6.861555 5.149871 4.633787 4.619380 4.805026 41 H 4.036887 3.830742 2.733548 3.865120 3.816577 42 H 5.526396 6.123677 5.431264 6.168388 6.054332 43 H 4.998190 5.062705 4.689753 5.088637 5.344591 44 H 2.719633 1.089644 2.184943 2.812691 4.224809 45 H 3.297445 1.089273 2.176718 2.737933 4.183664 46 H 6.080914 4.222874 2.784297 2.169418 1.091289 47 H 6.848289 4.710609 3.511980 2.171149 1.091836 48 H 5.884174 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716476 1.399133 22 C 5.973035 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933610 3.763208 2.452062 2.418972 25 C 4.161134 3.753900 2.487174 3.717286 1.398358 26 C 3.869689 6.254430 5.761675 10.287682 6.766973 27 C 4.877198 7.243035 6.561266 10.529263 7.377178 28 C 6.126728 8.530429 7.909935 11.864804 8.754480 29 C 6.576020 8.989378 8.553697 12.909110 9.548790 30 C 5.870222 8.219314 7.962843 12.722166 9.092856 31 C 4.531565 6.861893 6.611891 11.478682 7.764397 32 H 6.787044 7.986875 7.085078 8.883166 7.166520 33 H 5.739712 7.646880 7.230628 11.274846 8.085927 34 H 2.439526 4.188749 3.174147 7.093999 3.779776 35 H 2.120371 4.267241 4.332031 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820158 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066056 4.644080 2.673056 3.401434 39 H 6.184581 5.870664 4.631904 2.673274 3.401518 40 H 3.784772 4.022198 2.686916 4.590046 2.148123 41 H 4.899597 7.145156 6.289963 9.773815 6.919522 42 H 7.639158 10.054636 9.629208 13.927021 10.618567 43 H 6.511068 8.775835 8.659600 13.610892 9.864586 44 H 3.387176 5.160362 5.010096 9.858261 6.122570 45 H 2.569935 3.956525 3.547405 8.105366 4.479170 46 H 2.769310 4.791199 4.198043 8.597442 5.102118 47 H 2.685090 4.464661 4.392279 9.448383 5.588360 48 H 3.436943 5.698697 5.407166 10.257778 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031458 9.070359 9.025222 7.924632 6.718096 27 C 8.701735 9.608526 9.365061 8.151007 7.068803 28 C 10.081834 10.989913 10.723908 9.488881 8.429760 29 C 10.838676 11.845708 11.705921 10.526259 9.386606 30 C 10.316426 11.422383 11.444662 10.359946 9.132583 31 C 8.962964 10.091716 10.173514 9.140083 7.882056 32 H 7.934939 8.373569 8.096532 7.338402 6.842566 33 H 9.088316 10.046651 10.107686 9.217869 8.169286 34 H 5.104255 5.995077 5.838661 4.726255 3.538402 35 H 6.797008 8.065399 8.393761 7.543021 6.170851 36 H 2.929261 4.246323 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390922 3.867365 3.388148 2.140540 1.082823 41 H 8.262988 9.055532 8.680461 7.413493 6.432190 42 H 11.915375 12.911660 12.743474 11.543376 10.425185 43 H 11.040873 12.198912 12.304745 11.266688 10.006832 44 H 7.076376 8.228552 8.539498 7.771646 6.543221 45 H 5.409817 6.502858 6.797623 6.086030 4.904864 46 H 6.455225 7.445005 7.325381 6.172414 4.940703 47 H 6.782782 7.941773 8.097642 7.136136 5.822010 48 H 7.837329 8.942447 8.944974 7.838088 6.554927 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625061 5.611897 6.428150 7.187757 7.198987 33 H 3.166874 3.691573 4.096245 4.084694 3.606285 34 H 3.200382 3.617374 4.999688 5.880587 5.636047 35 H 2.762823 4.037546 4.989292 5.046451 4.094400 36 H 7.309002 8.318706 9.600882 10.029843 9.215974 37 H 8.331280 9.142054 10.507944 11.150886 10.504473 38 H 10.045636 10.629564 12.012709 12.838479 12.368668 39 H 8.148520 8.190915 9.476217 10.606147 10.581229 40 H 5.904566 6.138612 7.477490 8.484005 8.322421 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988574 4.921037 4.976225 4.040811 45 H 3.461033 4.488506 5.708020 6.129330 5.423659 46 H 3.319623 3.649002 4.727619 5.433277 5.217080 47 H 4.007771 4.724206 5.633685 5.956775 5.404698 48 H 2.671905 3.194778 3.927228 4.236240 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465163 0.000000 33 H 3.108791 4.161478 0.000000 34 H 4.434502 5.026258 4.983539 0.000000 35 H 2.828098 7.126637 4.779193 3.483165 0.000000 36 H 7.861209 8.798017 8.573865 5.229440 5.211596 37 H 9.129072 8.396075 9.261385 5.632015 6.806420 38 H 11.022561 9.126327 10.880946 7.017273 8.931436 39 H 9.437210 7.384800 9.494912 5.012462 8.081788 40 H 7.130490 6.481809 7.592142 2.756248 5.633052 41 H 3.363428 5.278311 4.255400 3.182954 4.521412 42 H 3.383810 7.965874 4.849032 6.933384 6.052602 43 H 2.132516 7.984662 4.102600 6.554029 4.562912 44 H 2.800504 5.158917 2.676940 3.644978 2.560716 45 H 4.099159 4.603027 3.783541 2.559556 3.028955 46 H 4.242053 7.415972 6.260350 2.653091 3.060131 47 H 4.428566 8.596698 6.840273 3.880977 2.513987 48 H 3.069156 7.887762 5.750819 3.754155 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282729 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470143 0.000000 41 H 8.221104 8.814574 10.098935 7.350779 5.456036 42 H 11.091103 12.233137 13.909624 11.582240 9.502319 43 H 9.723656 11.145121 13.113333 11.540787 9.239029 44 H 6.056018 7.086947 9.032316 8.286566 6.107749 45 H 4.864988 5.513141 7.318634 6.655876 4.598858 46 H 5.798723 6.885346 8.468932 6.399722 4.062003 47 H 5.351599 6.963086 8.869830 7.555862 5.164812 48 H 6.691850 8.110824 9.929631 8.105740 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975350 4.514472 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490852 6.386945 6.050408 4.763260 4.411896 47 H 4.893533 6.869829 5.982837 4.908572 4.829300 48 H 3.558067 5.131256 4.544436 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455642498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000012 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000018 0.000014 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2362 1276. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000003 0.000000732 0.000000273 2 9 0.000000343 0.000001116 0.000000689 3 9 -0.000000426 0.000000408 -0.000000059 4 8 -0.000000133 -0.000000060 -0.000000104 5 7 0.000000600 -0.000000109 0.000000288 6 7 0.000000979 -0.000000704 0.000000399 7 7 0.000000877 -0.000000658 0.000000518 8 7 -0.000000190 -0.000000040 -0.000000060 9 7 -0.000000638 -0.000002087 -0.000001324 10 6 0.000000940 -0.000000697 0.000000194 11 6 0.000001202 0.000000091 0.000000387 12 6 0.000000373 0.000000040 0.000000358 13 6 0.000000075 0.000000305 0.000000188 14 6 -0.000000189 0.000000640 0.000000175 15 6 -0.000000675 0.000000842 -0.000000065 16 6 -0.000000255 0.000000510 0.000000041 17 6 -0.000000005 0.000000338 0.000000079 18 6 -0.000000172 -0.000000072 -0.000000082 19 6 0.000000131 -0.000002098 -0.000000477 20 6 -0.000000208 -0.000000504 -0.000000308 21 6 -0.000000087 -0.000000627 -0.000000458 22 6 -0.000000396 -0.000000921 -0.000000435 23 6 -0.000000522 -0.000001280 -0.000000901 24 6 -0.000000504 -0.000001238 -0.000001138 25 6 -0.000000534 -0.000000740 -0.000000579 26 6 -0.000000030 0.000000559 0.000000254 27 6 -0.000000122 0.000000371 -0.000000013 28 6 -0.000000196 0.000000590 0.000000066 29 6 -0.000000068 0.000000951 0.000000377 30 6 0.000000162 0.000001127 0.000000519 31 6 0.000000109 0.000001003 0.000000469 32 1 0.000001000 -0.000001182 0.000000161 33 1 0.000000955 0.000000164 0.000000697 34 1 -0.000000158 -0.000000116 -0.000000163 35 1 -0.000000001 0.000001021 0.000000399 36 1 -0.000000011 0.000000310 0.000000089 37 1 0.000000154 -0.000000436 -0.000000141 38 1 0.000000033 -0.000001194 -0.000000467 39 1 -0.000000645 -0.000001490 -0.000000957 40 1 -0.000000572 -0.000000703 -0.000000571 41 1 -0.000000302 0.000000083 -0.000000147 42 1 -0.000000087 0.000001104 0.000000410 43 1 0.000000260 0.000001433 0.000000757 44 1 0.000000670 0.000000507 0.000000594 45 1 0.000000547 0.000000031 0.000000376 46 1 -0.000000806 0.000000567 -0.000000268 47 1 -0.000000796 0.000001077 -0.000000047 48 1 -0.000000683 0.000001037 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 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 0.000000609 RMS 0.000000130 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.18D-11 DEPred=-5.58D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.87959607D-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= 2.88362059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61192 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00001 0.00001 2.14218 A41 2.15730 -0.00000 0.00000 -0.00001 -0.00001 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 -0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11342 0.00000 0.00000 0.00002 0.00002 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27259 -0.00000 0.00000 0.00002 0.00002 1.27261 D6 -0.83469 0.00000 0.00000 0.00002 0.00002 -0.83467 D7 -2.93360 -0.00000 0.00000 0.00002 0.00002 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00001 0.00001 3.11844 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 D11 -3.13383 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.087481D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978181 7.926501 6.674004 2 9 0 -1.988330 10.819593 2.821617 3 9 0 2.368715 9.374737 -0.053910 4 8 0 1.084367 8.418130 4.471007 5 7 0 1.125675 11.198107 5.088913 6 7 0 2.144329 10.918983 5.933740 7 7 0 2.700460 12.625161 4.565934 8 7 0 -0.492534 7.381467 6.490036 9 7 0 3.769628 4.254520 11.989569 10 6 0 3.060402 11.798005 5.581534 11 6 0 1.478379 12.214628 4.284371 12 6 0 -0.101736 10.427991 5.116292 13 6 0 -0.055004 9.191339 4.180187 14 6 0 -1.351351 8.339589 4.374187 15 6 0 -1.369539 7.118380 3.444125 16 6 0 -1.478630 7.879733 5.803600 17 6 0 -2.193942 7.228500 8.034325 18 6 0 -0.874658 7.012515 7.765524 19 6 0 2.985503 4.722226 11.278210 20 6 0 0.120909 6.429458 8.682176 21 6 0 -0.114444 6.371115 10.060137 22 6 0 0.818299 5.809791 10.914037 23 6 0 2.013879 5.301484 10.396967 24 6 0 2.264275 5.361307 9.023434 25 6 0 1.322263 5.921811 8.177751 26 6 0 0.070377 9.649147 2.730454 27 6 0 1.179551 9.294257 1.966899 28 6 0 1.284311 9.733452 0.659021 29 6 0 0.321857 10.524081 0.058194 30 6 0 -0.789949 10.885349 0.808458 31 6 0 -0.892051 10.445683 2.114853 32 1 0 4.019515 11.849529 6.077686 33 1 0 0.822090 12.620311 3.528123 34 1 0 0.911360 7.972169 5.323317 35 1 0 -2.207655 8.975368 4.141048 36 1 0 -2.744214 7.002675 8.934930 37 1 0 -1.027461 6.781935 10.475338 38 1 0 0.629014 5.770686 11.980297 39 1 0 3.191421 4.966955 8.624138 40 1 0 1.510883 5.962776 7.112269 41 1 0 1.954276 8.676525 2.399724 42 1 0 0.442384 10.846397 -0.968795 43 1 0 -1.578165 11.502449 0.394354 44 1 0 -0.929923 11.080874 4.842112 45 1 0 -0.239454 10.104770 6.147348 46 1 0 -0.487736 6.499149 3.617004 47 1 0 -2.260810 6.514964 3.627517 48 1 0 -1.377715 7.428439 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918401 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647493 4.234263 4.799950 0.000000 5 N 5.482477 3.870521 5.596290 2.848121 0.000000 6 N 5.978548 5.174365 6.187649 3.085024 1.352516 7 N 7.666049 5.318596 5.658469 4.507757 2.188592 8 N 2.551342 5.245514 7.415059 2.763651 4.375899 9 N 9.341927 12.661185 13.161480 9.004168 10.140165 10 C 7.255792 5.836448 6.173240 4.069588 2.084640 11 C 6.630181 4.012959 5.261023 3.821450 1.343504 12 C 4.117991 2.996351 5.826102 2.421317 1.449264 13 C 4.045232 2.869612 4.882174 1.407336 2.499381 14 C 2.847169 2.994434 5.875242 2.438907 3.849366 15 C 3.697689 3.803866 5.594814 2.960657 5.057232 16 C 1.734486 4.218388 7.165719 2.938474 4.278410 17 C 1.718345 6.333289 9.531197 4.985957 5.954250 18 C 2.539999 6.338480 8.788806 4.082570 5.355816 19 C 8.187285 11.551228 12.265531 7.975716 9.148957 20 C 3.984752 7.620257 9.489283 4.755735 6.054842 21 C 4.699587 8.700379 10.838901 6.071721 7.039235 22 C 6.072200 9.922830 11.636516 6.956067 7.941065 23 C 6.758094 10.190836 11.222216 6.759769 7.983390 24 C 6.291533 9.291936 9.925558 5.609005 7.130575 25 C 4.977335 7.977247 8.987658 4.475282 6.117096 26 C 5.273784 2.369921 3.620821 2.360742 3.012517 27 C 6.427622 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037485 4.668439 29 C 7.836237 3.613973 2.350146 4.948673 5.138927 30 C 6.924432 2.343768 3.605938 4.797343 4.699971 31 C 5.611067 1.356890 4.059933 3.683567 3.671838 32 H 8.044469 6.910640 6.815145 4.792808 3.126712 33 H 6.809587 3.411773 5.075112 4.314644 2.133282 34 H 4.117641 4.772267 5.745054 0.977366 3.241535 35 H 2.847753 2.278193 6.220958 3.355115 4.117050 36 H 2.453566 7.246573 10.609805 6.048814 6.882553 37 H 4.423289 8.706630 11.363173 6.571830 7.290553 38 H 6.768763 10.780695 12.682188 7.975321 8.786054 39 H 7.115189 9.734086 9.768004 5.796445 7.456030 40 H 4.919348 7.364975 7.983199 3.631383 5.625926 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867831 4.502923 2.591051 5.991666 6.106260 43 H 7.360805 2.554630 4.506213 5.763784 5.426072 44 H 4.183450 2.295843 6.145156 3.359359 2.073677 45 H 3.538763 3.824922 6.766912 2.721650 2.044321 46 H 4.193435 4.642269 5.468448 2.623607 5.181681 47 H 3.433386 4.387887 6.569909 3.940016 5.961190 48 H 4.592880 3.471643 4.882133 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447081 6.433794 0.000000 9 N 9.150395 11.239266 7.628150 0.000000 10 C 1.317543 1.358377 5.740605 9.923210 0.000000 11 C 2.200591 1.319582 5.666472 11.312967 2.087823 12 C 2.440103 3.603158 3.364700 10.017042 3.477429 13 C 3.301025 4.419560 2.966896 9.999321 4.297003 14 C 4.615762 5.900853 2.476365 10.045210 5.734274 15 C 5.743695 6.938875 3.180554 10.374841 6.789094 16 C 4.730730 6.443267 1.300711 8.885527 6.000416 17 C 6.070644 8.069005 2.302828 7.749367 7.382730 18 C 5.265948 7.383809 1.381670 6.857002 6.569280 19 C 8.226223 10.372670 6.488060 1.157424 9.084294 20 C 5.639500 7.873008 2.467409 5.383526 6.861188 21 C 6.543112 8.787664 3.729529 4.825836 7.719370 22 C 7.257104 9.502116 4.874447 3.505136 8.325944 23 C 7.175912 9.386617 5.086506 2.591364 8.154042 24 C 6.359902 8.533647 4.254309 3.505570 7.342450 25 C 5.539233 7.738187 2.876189 4.826946 6.655158 26 C 4.021791 4.375269 4.426477 11.336563 4.656877 27 C 4.393900 4.490330 5.187813 11.513530 4.782462 28 C 5.474283 5.062749 6.533740 12.828750 5.625657 29 C 6.164364 5.512894 7.204710 13.912304 6.295220 30 C 5.905898 5.415581 6.681765 13.775880 6.200032 31 C 4.901787 4.864571 5.356423 12.552760 5.428494 32 H 2.098323 2.151024 6.363348 9.627926 1.081073 33 H 3.229524 2.146008 6.160086 12.258487 3.146860 34 H 3.252159 5.042304 1.918615 8.150431 4.395689 35 H 5.092263 6.131158 3.316611 10.936800 6.147740 36 H 6.945679 8.963534 3.345303 7.701513 8.242210 37 H 6.913865 9.108334 4.065491 5.629634 8.113009 38 H 8.084676 10.307642 5.830562 3.487448 9.120548 39 H 6.615231 8.680909 4.894464 3.488268 7.479161 40 H 5.133631 7.230925 2.532496 5.639869 6.228488 41 H 4.189750 4.565192 4.939100 10.715165 4.592501 42 H 7.109632 6.236676 8.277317 14.914509 7.118032 43 H 6.699417 6.080230 7.437636 14.682656 6.964948 44 H 3.266325 3.954842 4.073399 10.943995 4.121130 45 H 2.528041 4.182862 2.756422 9.188564 3.751832 46 H 5.641805 6.970873 3.005465 9.657295 6.672821 47 H 6.642235 7.926495 3.474427 10.554605 7.748807 48 H 6.090221 6.952536 4.187035 11.338821 6.994674 11 12 13 14 15 11 C 0.000000 12 C 2.526050 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563212 0.000000 15 C 5.898169 3.918800 2.562606 1.535153 0.000000 16 C 5.462900 2.976886 2.526360 1.506947 2.481669 17 C 7.239445 4.809260 4.825160 3.916770 4.664943 18 C 6.687091 4.391049 4.274781 3.672809 4.350931 19 C 10.359600 8.947404 8.921860 8.919594 9.277976 20 C 7.392672 5.362216 5.284584 4.937096 5.489373 21 C 8.369182 6.395312 6.521581 6.142871 6.775344 22 C 9.241760 7.469143 7.585662 7.340089 7.892948 23 C 9.243492 7.657835 7.619685 7.538484 7.942961 24 C 8.369251 6.821660 6.595850 6.599880 6.886261 25 C 7.401508 5.630805 5.344828 5.240321 5.575373 26 C 3.313430 2.515639 1.525462 2.537343 2.997911 27 C 3.740126 3.584093 2.536407 3.621034 3.662581 28 C 4.397392 4.719192 3.806082 4.763615 4.651702 29 C 4.696388 5.076713 4.348454 5.118537 5.091577 30 C 4.358241 4.386370 3.844265 4.417068 4.633867 31 C 3.668094 3.103796 2.557271 3.122688 3.614680 32 H 3.131557 4.464276 5.221894 6.638357 7.639458 33 H 1.080373 2.860420 3.598935 4.874860 5.922968 34 H 4.404472 2.664635 1.930539 2.481070 3.076170 35 H 4.909194 2.737902 2.163812 1.091708 2.153264 36 H 8.162257 5.770397 5.884699 4.952554 5.661453 37 H 8.609383 6.547524 6.810274 6.305176 7.047565 38 H 10.073385 8.327007 8.544616 8.268858 8.869990 39 H 8.619562 7.278240 6.937823 7.076264 7.229350 40 H 6.861757 5.150010 4.633867 4.619384 4.804948 41 H 4.036898 3.830739 2.733548 3.865126 3.816587 42 H 5.526400 6.123676 5.431264 6.168389 6.054341 43 H 4.998189 5.062707 4.689753 5.088634 5.344595 44 H 2.719630 1.089644 2.184942 2.812686 4.224807 45 H 3.297444 1.089273 2.176718 2.737934 4.183662 46 H 6.080928 4.222873 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171148 1.091836 48 H 5.884184 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716478 1.399133 22 C 5.973032 4.402167 3.771708 2.451978 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542485 4.933604 3.763207 2.452063 2.418972 25 C 4.161136 3.753893 2.487173 3.717287 1.398358 26 C 3.869687 6.254416 5.761671 10.287694 6.766974 27 C 4.877200 7.243029 6.561263 10.529267 7.377177 28 C 6.126730 8.530424 7.909933 11.864806 8.754479 29 C 6.576019 8.989369 8.553694 12.909117 9.548789 30 C 5.870218 8.219300 7.962838 12.722179 9.092857 31 C 4.531560 6.861876 6.611886 11.478699 7.764399 32 H 6.787046 7.986826 7.085085 8.883304 7.166566 33 H 5.739703 7.646825 7.230623 11.274926 8.085949 34 H 2.439522 4.188736 3.174141 7.094008 3.779776 35 H 2.120372 4.267241 4.332032 9.797816 5.703132 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184584 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022185 2.686913 4.590048 2.148122 41 H 4.899602 7.145154 6.289961 9.773814 6.919520 42 H 7.639158 10.054629 9.629205 13.927026 10.618565 43 H 6.511062 8.775818 8.659595 13.610908 9.864587 44 H 3.387159 5.160305 5.010084 9.858313 6.122581 45 H 2.569924 3.956467 3.547396 8.105423 4.479188 46 H 2.769311 4.791223 4.198032 8.597379 5.102085 47 H 2.685095 4.464701 4.392274 9.448323 5.588333 48 H 3.436945 5.698719 5.407158 10.257731 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398267 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031433 9.070341 9.025231 7.924667 6.718132 27 C 8.701706 9.608501 9.365063 8.151037 7.068836 28 C 10.081806 10.989889 10.723908 9.488909 8.429789 29 C 10.838651 11.845688 11.705925 10.526288 9.386634 30 C 10.316404 11.422368 11.444671 10.359978 9.132613 31 C 8.962942 10.091702 10.173526 9.140119 7.882090 32 H 7.934895 8.373561 8.096645 7.338618 6.842754 33 H 9.088276 10.046638 10.107750 9.217998 8.169401 34 H 5.104225 5.995056 5.838667 4.726293 3.538446 35 H 6.797006 8.065399 8.393766 7.543029 6.170859 36 H 2.929275 4.246331 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262957 9.055504 8.680459 7.413522 6.432222 42 H 11.915350 12.911639 12.743477 11.543402 10.425211 43 H 11.040853 12.198899 12.304756 11.266720 10.006861 44 H 7.076343 8.228540 8.539539 7.771731 6.543299 45 H 5.409781 6.502846 6.797670 6.086129 4.904961 46 H 6.455207 7.444973 7.325324 6.172336 4.940630 47 H 6.782785 7.941760 8.097589 7.136051 5.821930 48 H 7.837318 8.942425 8.944931 7.838030 6.554876 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625063 5.611896 6.428145 7.187750 7.198982 33 H 3.166886 3.691590 4.096261 4.084706 3.606292 34 H 3.200382 3.617373 4.999687 5.880585 5.636046 35 H 2.762821 4.037545 4.989291 5.046448 4.094395 36 H 7.308985 8.318698 9.600877 10.029832 9.215957 37 H 8.331230 9.142003 10.507894 11.150839 10.504428 38 H 10.045603 10.629525 12.012669 12.838444 12.368639 39 H 8.148579 8.190971 9.476268 10.606198 10.581282 40 H 5.904633 6.138679 7.477549 8.484059 8.322474 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976228 4.040815 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319631 3.649017 4.727635 5.433291 5.217089 47 H 4.007775 4.724215 5.633695 5.956782 5.404701 48 H 2.671910 3.194786 3.927238 4.236249 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026292 4.983564 0.000000 35 H 2.828092 7.126640 4.779188 3.483163 0.000000 36 H 7.861188 8.797946 8.573793 5.229425 5.211595 37 H 9.129026 8.395941 9.261279 5.631963 6.806413 38 H 11.022533 9.126261 10.880896 7.017238 8.931434 39 H 9.437266 7.385119 9.495102 5.012525 8.081800 40 H 7.130548 6.482087 7.592319 2.756345 5.633062 41 H 3.363428 5.278311 4.255418 3.182953 4.521414 42 H 3.383810 7.965866 4.849043 6.933383 6.052598 43 H 2.132515 7.984657 4.102603 6.554028 4.562906 44 H 2.800508 5.158915 2.676935 3.644986 2.560712 45 H 4.099162 4.603026 3.783539 2.559567 3.028961 46 H 4.242059 7.415984 6.260365 2.653066 3.060132 47 H 4.428568 8.596708 6.840279 3.880959 2.513987 48 H 3.069161 7.887768 5.750832 3.754135 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282714 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814521 10.098891 7.350835 5.456108 42 H 11.091095 12.233090 13.909589 11.582288 9.502370 43 H 9.723635 11.145079 13.113307 11.540839 9.239079 44 H 6.055949 7.086863 9.032279 8.286688 6.107869 45 H 4.864918 5.513047 7.318594 6.656014 4.599006 46 H 5.798756 6.885348 8.468911 6.399624 4.061902 47 H 5.351651 6.963123 8.869834 7.555750 5.164694 48 H 6.691880 8.110828 9.929617 8.105667 5.719910 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571326 7.187100 6.069811 1.770076 0.000000 46 H 3.490868 6.386959 6.050415 4.763257 4.411891 47 H 4.893544 6.869837 5.982839 4.908567 4.829299 48 H 3.558073 5.131265 4.544443 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724517 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447820747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000006 0.000032 -0.000036 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000106 0.000000732 0.000000308 2 9 0.000000334 0.000001197 0.000000644 3 9 -0.000000347 0.000000363 -0.000000132 4 8 -0.000000120 -0.000000034 -0.000000174 5 7 0.000000568 -0.000000193 0.000000479 6 7 0.000000714 -0.000000506 0.000000258 7 7 0.000001231 -0.000000406 0.000000546 8 7 -0.000000236 0.000000204 -0.000000283 9 7 -0.000000375 -0.000002195 -0.000001064 10 6 0.000001020 -0.000000888 0.000000057 11 6 0.000000850 -0.000000351 0.000000524 12 6 0.000000627 0.000000246 0.000000294 13 6 -0.000000101 0.000000337 0.000000109 14 6 -0.000000139 0.000000723 0.000000122 15 6 -0.000000689 0.000000805 -0.000000059 16 6 0.000000105 0.000000399 0.000000177 17 6 -0.000000002 0.000000206 0.000000015 18 6 -0.000000261 -0.000000061 0.000000125 19 6 -0.000000728 -0.000001628 -0.000001314 20 6 -0.000000242 -0.000000518 -0.000000475 21 6 0.000000009 -0.000000707 -0.000000243 22 6 0.000000013 -0.000001213 -0.000000611 23 6 -0.000000339 -0.000001354 -0.000000726 24 6 -0.000000512 -0.000001165 -0.000000592 25 6 -0.000000451 -0.000000800 -0.000000491 26 6 0.000000155 0.000000559 0.000000248 27 6 -0.000000257 0.000000369 0.000000120 28 6 -0.000000353 0.000000583 0.000000160 29 6 0.000000017 0.000000968 0.000000350 30 6 0.000000092 0.000001163 0.000000524 31 6 0.000000211 0.000000885 0.000000505 32 1 0.000001051 -0.000001195 0.000000164 33 1 0.000000941 0.000000252 0.000000672 34 1 -0.000000157 -0.000000181 -0.000000101 35 1 -0.000000018 0.000000947 0.000000420 36 1 -0.000000058 0.000000257 0.000000124 37 1 0.000000015 -0.000000485 -0.000000128 38 1 -0.000000059 -0.000001253 -0.000000580 39 1 -0.000000675 -0.000001342 -0.000000972 40 1 -0.000000504 -0.000000595 -0.000000647 41 1 -0.000000334 0.000000064 -0.000000175 42 1 -0.000000093 0.000001107 0.000000387 43 1 0.000000256 0.000001468 0.000000738 44 1 0.000000680 0.000000476 0.000000633 45 1 0.000000561 0.000000044 0.000000319 46 1 -0.000000808 0.000000592 -0.000000245 47 1 -0.000000802 0.000001083 -0.000000035 48 1 -0.000000683 0.000001038 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002195 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 0.000000342 RMS 0.000000071 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= -5.09D-11 DEPred=-1.09D-10 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.23017064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362068D-03 Quartic linear search produced a step of -0.34803. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 -0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 0.00000 -0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 -0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 -0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 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 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 0.00000 -0.00000 -0.00000 -0.00000 1.56253 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.402124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926466 6.673991 2 9 0 -1.988325 10.819608 2.821626 3 9 0 2.368700 9.374728 -0.053919 4 8 0 1.084361 8.418119 4.471000 5 7 0 1.125689 11.198094 5.088916 6 7 0 2.144343 10.918959 5.933740 7 7 0 2.700487 12.625131 4.565932 8 7 0 -0.492536 7.381475 6.490038 9 7 0 3.769639 4.254567 11.989583 10 6 0 3.060424 11.797972 5.581530 11 6 0 1.478401 12.214610 4.284372 12 6 0 -0.101727 10.427986 5.116294 13 6 0 -0.055006 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374188 15 6 0 -1.369559 7.118390 3.444120 16 6 0 -1.478635 7.879730 5.803599 17 6 0 -2.193953 7.228467 8.034313 18 6 0 -0.874663 7.012506 7.765520 19 6 0 2.985512 4.722263 11.278221 20 6 0 0.120906 6.429460 8.682175 21 6 0 -0.114463 6.371087 10.060133 22 6 0 0.818283 5.809774 10.914036 23 6 0 2.013884 5.301509 10.396974 24 6 0 2.264298 5.361362 9.023445 25 6 0 1.322282 5.921853 8.177758 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179542 9.294252 1.966894 28 6 0 1.284301 9.733450 0.659017 29 6 0 0.321851 10.524087 0.058196 30 6 0 -0.789950 10.885361 0.808464 31 6 0 -0.892051 10.445693 2.114858 32 1 0 4.019539 11.849486 6.077680 33 1 0 0.822114 12.620301 3.528127 34 1 0 0.911357 7.972165 5.323314 35 1 0 -2.207658 8.975381 4.141056 36 1 0 -2.744228 7.002626 8.934912 37 1 0 -1.027497 6.781875 10.475329 38 1 0 0.628985 5.770646 11.980292 39 1 0 3.191459 4.967042 8.624155 40 1 0 1.510915 5.962841 7.112280 41 1 0 1.954263 8.676513 2.399715 42 1 0 0.442377 10.846405 -0.968793 43 1 0 -1.578163 11.502468 0.394364 44 1 0 -0.929910 11.080877 4.842118 45 1 0 -0.239446 10.104763 6.147350 46 1 0 -0.487758 6.499153 3.616991 47 1 0 -2.260832 6.514979 3.627514 48 1 0 -1.377739 7.428455 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918417 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482505 3.870521 5.596292 2.848120 0.000000 6 N 5.978575 5.174366 6.187652 3.085023 1.352516 7 N 7.666080 5.318597 5.658465 4.507751 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375886 9 N 9.341927 12.661175 13.161482 9.004164 10.140130 10 C 7.255820 5.836449 6.173239 4.069583 2.084640 11 C 6.630210 4.012960 5.261020 3.821445 1.343503 12 C 4.118019 2.996351 5.826102 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697670 3.803865 5.594811 2.960659 5.057232 16 C 1.734486 4.218392 7.165718 2.938475 4.278413 17 C 1.718345 6.333299 9.531197 4.985962 5.954270 18 C 2.539999 6.338482 8.788807 4.082572 5.355816 19 C 8.187284 11.551219 12.265532 7.975712 9.148925 20 C 3.984752 7.620255 9.489284 4.755735 6.054830 21 C 4.699586 8.700384 10.838911 6.071732 7.039245 22 C 6.072199 9.922831 11.636525 6.956075 7.941065 23 C 6.758094 10.190829 11.222217 6.759767 7.983363 24 C 6.291534 9.291922 9.925550 5.608991 7.130526 25 C 4.977336 7.977234 8.987649 4.475266 6.117051 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613973 2.350146 4.948673 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671839 32 H 8.044496 6.910641 6.815145 4.792803 3.126712 33 H 6.809617 3.411775 5.075108 4.314639 2.133282 34 H 4.117647 4.772267 5.745055 0.977366 3.241526 35 H 2.847755 2.278196 6.220960 3.355115 4.117049 36 H 2.453566 7.246586 10.609805 6.048821 6.882579 37 H 4.423287 8.706643 11.363190 6.571850 7.290586 38 H 6.768761 10.780700 12.682202 7.975335 8.786067 39 H 7.115191 9.734066 9.767988 5.796421 7.455960 40 H 4.919351 7.364956 7.983180 3.631350 5.625858 41 H 6.569714 4.507202 2.584488 2.261353 3.778453 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360815 2.554630 4.506213 5.763784 5.426073 44 H 4.183483 2.295842 6.145156 3.359359 2.073677 45 H 3.538795 3.824921 6.766913 2.721651 2.044321 46 H 4.193417 4.642266 5.468441 2.623608 5.181681 47 H 3.433355 4.387887 6.569906 3.940017 5.961190 48 H 4.592863 3.471639 4.882132 3.367358 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447066 6.433779 0.000000 9 N 9.150353 11.239218 7.628150 0.000000 10 C 1.317543 1.358377 5.740589 9.923159 0.000000 11 C 2.200591 1.319582 5.666459 11.312928 2.087823 12 C 2.440103 3.603158 3.364690 10.017020 3.477428 13 C 3.301025 4.419557 2.966892 9.999314 4.297001 14 C 4.615760 5.900851 2.476367 10.045212 5.734272 15 C 5.743695 6.938871 3.180566 10.374862 6.789091 16 C 4.730731 6.443269 1.300711 8.885526 6.000416 17 C 6.070663 8.069027 2.302828 7.749366 7.382750 18 C 5.265947 7.383808 1.381671 6.857002 6.569278 19 C 8.226183 10.372627 6.488059 1.157424 9.084247 20 C 5.639485 7.872994 2.467409 5.383526 6.861172 21 C 6.543123 8.787676 3.729530 4.825835 7.719382 22 C 7.257104 9.502116 4.874448 3.505135 8.325943 23 C 7.175878 9.386582 5.086506 2.591364 8.154004 24 C 6.359840 8.533582 4.254308 3.505570 7.342380 25 C 5.539176 7.738131 2.876188 4.826946 6.655096 26 C 4.021792 4.375266 4.426475 11.336558 4.656875 27 C 4.393902 4.490326 5.187812 11.513528 4.782461 28 C 5.474286 5.062745 6.533739 12.828748 5.625656 29 C 6.164366 5.512892 7.204709 13.912301 6.295220 30 C 5.905899 5.415581 6.681763 13.775874 6.200032 31 C 4.901788 4.864571 5.356421 12.552752 5.428493 32 H 2.098323 2.151024 6.363331 9.627868 1.081073 33 H 3.229524 2.146008 6.160075 12.258452 3.146860 34 H 3.252148 5.042291 1.918613 8.150427 4.395675 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945705 8.963564 3.345303 7.701513 8.242239 37 H 6.913904 9.108374 4.065494 5.629633 8.113051 38 H 8.084692 10.307659 5.830563 3.487448 9.120565 39 H 6.615143 8.680816 4.894462 3.488268 7.479060 40 H 5.133546 7.230842 2.532493 5.639868 6.228396 41 H 4.189753 4.565187 4.939099 10.715165 4.592499 42 H 7.109635 6.236674 8.277317 14.914506 7.118033 43 H 6.699419 6.080230 7.437635 14.682648 6.964949 44 H 3.266325 3.954843 4.073391 10.943972 4.121131 45 H 2.528041 4.182863 2.756409 9.188539 3.751833 46 H 5.641805 6.970868 3.005481 9.657323 6.672817 47 H 6.642235 7.926492 3.474440 10.554631 7.748804 48 H 6.090223 6.952533 4.187046 11.338843 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976890 2.526361 1.506948 2.481668 17 C 7.239466 4.809279 4.825168 3.916770 4.664934 18 C 6.687092 4.391052 4.274782 3.672811 4.350935 19 C 10.359564 8.947383 8.921853 8.919596 9.277995 20 C 7.392660 5.362209 5.284583 4.937097 5.489384 21 C 8.369193 6.395321 6.521589 6.142874 6.775349 22 C 9.241760 7.469144 7.585666 7.340092 7.892957 23 C 9.243463 7.657817 7.619680 7.538486 7.942979 24 C 8.369197 6.821626 6.595835 6.599881 6.886285 25 C 7.401460 5.630772 5.344813 5.240321 5.575396 26 C 3.313427 2.515639 1.525462 2.537343 2.997909 27 C 3.740122 3.584094 2.536407 3.621033 3.662579 28 C 4.397390 4.719192 3.806082 4.763614 4.651699 29 C 4.696386 5.076713 4.348454 5.118537 5.091574 30 C 4.358240 4.386370 3.844265 4.417068 4.633865 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221892 6.638354 7.639455 33 H 1.080373 2.860420 3.598933 4.874859 5.922965 34 H 4.404461 2.664630 1.930538 2.481073 3.076179 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162285 5.770420 5.884708 4.952553 5.661441 37 H 8.609418 6.547551 6.810291 6.305180 7.047563 38 H 10.073399 8.327018 8.544626 8.268862 8.869996 39 H 8.619486 7.278192 6.937800 7.076264 7.229381 40 H 6.861686 5.149961 4.633839 4.619384 4.804979 41 H 4.036894 3.830739 2.733548 3.865124 3.816585 42 H 5.526398 6.123676 5.431264 6.168389 6.054338 43 H 4.998189 5.062707 4.689753 5.088635 5.344593 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080923 4.222873 2.784298 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753895 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766973 27 C 4.877200 7.243031 6.561264 10.529265 7.377177 28 C 6.126729 8.530426 7.909934 11.864805 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870220 8.219306 7.962840 12.722174 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764397 32 H 6.787046 7.986846 7.085082 8.883251 7.166548 33 H 5.739707 7.646846 7.230624 11.274895 8.085940 34 H 2.439524 4.188741 3.174144 7.094005 3.779775 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742011 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631904 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054632 9.629206 13.927024 10.618566 43 H 6.511064 8.775825 8.659597 13.610902 9.864586 44 H 3.387165 5.160327 5.010087 9.858292 6.122575 45 H 2.569928 3.956490 3.547398 8.105399 4.479179 46 H 2.769311 4.791214 4.198038 8.597406 5.102100 47 H 2.685093 4.464685 4.392276 9.448347 5.588344 48 H 3.436944 5.698710 5.407162 10.257751 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070346 9.025227 7.924655 6.718119 27 C 8.701716 9.608509 9.365061 8.151027 7.068825 28 C 10.081815 10.989896 10.723908 9.488899 8.429779 29 C 10.838659 11.845694 11.705923 10.526278 9.386624 30 C 10.316411 11.422372 11.444668 10.359967 9.132603 31 C 8.962949 10.091706 10.173521 9.140106 7.882078 32 H 7.934907 8.373559 8.096601 7.338539 6.842686 33 H 9.088287 10.046639 10.107725 9.217951 8.169360 34 H 5.104235 5.995062 5.838664 4.726279 3.538431 35 H 6.797005 8.065398 8.393763 7.543026 6.170857 36 H 2.929271 4.246329 5.260328 5.271329 4.275260 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262967 9.055513 8.680459 7.413512 6.432211 42 H 11.915358 12.911645 12.743475 11.543393 10.425202 43 H 11.040859 12.198902 12.304751 11.266709 10.006851 44 H 7.076351 8.228541 8.539522 7.771699 6.543270 45 H 5.409790 6.502847 6.797650 6.086092 4.904925 46 H 6.455217 7.444989 7.325349 6.172368 4.940660 47 H 6.782786 7.941767 8.097610 7.136084 5.821960 48 H 7.837324 8.942435 8.944950 7.838054 6.554897 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625061 5.611895 6.428144 7.187751 7.198982 33 H 3.166882 3.691585 4.096256 4.084702 3.606290 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308992 8.318701 9.600879 10.029837 9.215964 37 H 8.331246 9.142019 10.507910 11.150854 10.504442 38 H 10.045613 10.629537 12.012682 12.838455 12.368647 39 H 8.148559 8.190952 9.476251 10.606181 10.581264 40 H 5.904610 6.138656 7.477529 8.484040 8.322456 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319627 3.649011 4.727629 5.433285 5.217084 47 H 4.007774 4.724213 5.633693 5.956781 5.404700 48 H 2.671909 3.194785 3.927236 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026278 4.983555 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861196 8.797975 8.573820 5.229431 5.211595 37 H 9.129041 8.395985 9.261312 5.631980 6.806413 38 H 11.022541 9.126280 10.880909 7.017249 8.931433 39 H 9.437247 7.385004 9.495034 5.012503 8.081796 40 H 7.130528 6.481988 7.592257 2.756312 5.633059 41 H 3.363428 5.278309 4.255413 3.182953 4.521414 42 H 3.383810 7.965867 4.849040 6.933383 6.052601 43 H 2.132515 7.984658 4.102603 6.554029 4.562909 44 H 2.800507 5.158916 2.676937 3.644983 2.560711 45 H 4.099161 4.603027 3.783539 2.559562 3.028957 46 H 4.242055 7.415980 6.260360 2.653079 3.060131 47 H 4.428567 8.596705 6.840277 3.880968 2.513987 48 H 3.069158 7.887767 5.750828 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317062 0.000000 38 H 4.708575 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744405 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814539 10.098906 7.350816 5.456083 42 H 11.091099 12.233105 13.909600 11.582272 9.502353 43 H 9.723644 11.145092 13.113315 11.540821 9.239062 44 H 6.055976 7.086889 9.032288 8.286644 6.107827 45 H 4.864945 5.513076 7.318604 6.655964 4.598953 46 H 5.798744 6.885350 8.468923 6.399664 4.061942 47 H 5.351630 6.963111 8.869835 7.555793 5.164739 48 H 6.691868 8.110828 9.929624 8.105697 5.719938 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975353 4.514476 0.000000 45 H 4.571327 7.187100 6.069810 1.770076 0.000000 46 H 3.490863 6.386952 6.050410 4.763258 4.411893 47 H 4.893542 6.869835 5.982838 4.908568 4.829299 48 H 3.558074 5.131263 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450766645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000009 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1740 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000024 0.000000779 0.000000295 2 9 0.000000339 0.000001158 0.000000667 3 9 -0.000000388 0.000000379 -0.000000105 4 8 -0.000000189 -0.000000025 -0.000000124 5 7 0.000000783 -0.000000119 0.000000389 6 7 0.000000690 -0.000000610 0.000000163 7 7 0.000001082 -0.000000396 0.000000384 8 7 -0.000000203 0.000000039 -0.000000235 9 7 -0.000000535 -0.000002124 -0.000001220 10 6 0.000000987 -0.000000916 0.000000317 11 6 0.000000817 -0.000000254 0.000000527 12 6 0.000000565 0.000000234 0.000000360 13 6 0.000000046 0.000000346 0.000000168 14 6 -0.000000178 0.000000659 0.000000174 15 6 -0.000000639 0.000000822 -0.000000078 16 6 -0.000000155 0.000000502 0.000000109 17 6 -0.000000038 0.000000281 0.000000063 18 6 -0.000000241 -0.000000067 0.000000043 19 6 -0.000000194 -0.000001925 -0.000000805 20 6 -0.000000208 -0.000000516 -0.000000384 21 6 -0.000000059 -0.000000661 -0.000000325 22 6 -0.000000266 -0.000001047 -0.000000493 23 6 -0.000000451 -0.000001306 -0.000000812 24 6 -0.000000484 -0.000001187 -0.000000954 25 6 -0.000000469 -0.000000782 -0.000000560 26 6 0.000000047 0.000000555 0.000000229 27 6 -0.000000246 0.000000389 0.000000097 28 6 -0.000000223 0.000000568 0.000000105 29 6 -0.000000050 0.000000965 0.000000350 30 6 0.000000089 0.000001157 0.000000563 31 6 0.000000231 0.000000903 0.000000492 32 1 0.000001071 -0.000001178 0.000000169 33 1 0.000000989 0.000000208 0.000000694 34 1 -0.000000166 -0.000000142 -0.000000170 35 1 -0.000000019 0.000000946 0.000000397 36 1 -0.000000035 0.000000284 0.000000106 37 1 0.000000094 -0.000000463 -0.000000144 38 1 -0.000000011 -0.000001223 -0.000000519 39 1 -0.000000655 -0.000001424 -0.000000963 40 1 -0.000000544 -0.000000649 -0.000000598 41 1 -0.000000317 0.000000077 -0.000000168 42 1 -0.000000086 0.000001105 0.000000386 43 1 0.000000259 0.000001448 0.000000742 44 1 0.000000697 0.000000456 0.000000626 45 1 0.000000543 0.000000054 0.000000321 46 1 -0.000000818 0.000000582 -0.000000256 47 1 -0.000000801 0.000001083 -0.000000044 48 1 -0.000000683 0.000001035 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 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 0.000000220 RMS 0.000000044 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= -2.82D-11 DEPred=-2.40D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.75317988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 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-0.00000 0.01501 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000026 0.000004 NO Predicted change in Energy=-1.208865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978181 7.926499 6.674003 2 9 0 -1.988329 10.819594 2.821617 3 9 0 2.368714 9.374735 -0.053911 4 8 0 1.084367 8.418128 4.471006 5 7 0 1.125675 11.198107 5.088913 6 7 0 2.144332 10.918980 5.933736 7 7 0 2.700459 12.625162 4.565934 8 7 0 -0.492534 7.381468 6.490037 9 7 0 3.769627 4.254521 11.989570 10 6 0 3.060405 11.798003 5.581529 11 6 0 1.478376 12.214630 4.284374 12 6 0 -0.101735 10.427990 5.116292 13 6 0 -0.055003 9.191338 4.180187 14 6 0 -1.351351 8.339589 4.374187 15 6 0 -1.369540 7.118380 3.444126 16 6 0 -1.478630 7.879733 5.803600 17 6 0 -2.193943 7.228498 8.034324 18 6 0 -0.874659 7.012515 7.765524 19 6 0 2.985503 4.722227 11.278211 20 6 0 0.120908 6.429459 8.682176 21 6 0 -0.114445 6.371113 10.060137 22 6 0 0.818297 5.809789 10.914038 23 6 0 2.013878 5.301485 10.396968 24 6 0 2.264276 5.361310 9.023435 25 6 0 1.322264 5.921814 8.177751 26 6 0 0.070377 9.649147 2.730454 27 6 0 1.179551 9.294257 1.966899 28 6 0 1.284311 9.733452 0.659021 29 6 0 0.321858 10.524080 0.058194 30 6 0 -0.789948 10.885349 0.808458 31 6 0 -0.892050 10.445684 2.114853 32 1 0 4.019519 11.849525 6.077678 33 1 0 0.822085 12.620317 3.528130 34 1 0 0.911361 7.972169 5.323317 35 1 0 -2.207654 8.975369 4.141048 36 1 0 -2.744215 7.002672 8.934929 37 1 0 -1.027464 6.781931 10.475338 38 1 0 0.629012 5.770683 11.980297 39 1 0 3.191422 4.966960 8.624139 40 1 0 1.510885 5.962781 7.112270 41 1 0 1.954276 8.676524 2.399723 42 1 0 0.442384 10.846396 -0.968795 43 1 0 -1.578165 11.502449 0.394354 44 1 0 -0.929922 11.080873 4.842114 45 1 0 -0.239452 10.104768 6.147348 46 1 0 -0.487736 6.499149 3.617004 47 1 0 -2.260811 6.514964 3.627518 48 1 0 -1.377717 7.428440 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918402 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647493 4.234263 4.799949 0.000000 5 N 5.482478 3.870520 5.596290 2.848122 0.000000 6 N 5.978551 5.174364 6.187645 3.085022 1.352516 7 N 7.666051 5.318594 5.658471 4.507760 2.188592 8 N 2.551342 5.245514 7.415059 2.763651 4.375898 9 N 9.341927 12.661184 13.161480 9.004168 10.140164 10 C 7.255795 5.836446 6.173236 4.069587 2.084640 11 C 6.630181 4.012957 5.261028 3.821453 1.343503 12 C 4.117992 2.996352 5.826102 2.421317 1.449264 13 C 4.045233 2.869612 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438907 3.849366 15 C 3.697687 3.803867 5.594814 2.960657 5.057233 16 C 1.734486 4.218388 7.165719 2.938474 4.278410 17 C 1.718345 6.333290 9.531197 4.985958 5.954251 18 C 2.539999 6.338480 8.788806 4.082571 5.355816 19 C 8.187284 11.551228 12.265531 7.975716 9.148956 20 C 3.984752 7.620257 9.489283 4.755735 6.054842 21 C 4.699587 8.700379 10.838902 6.071723 7.039236 22 C 6.072199 9.922830 11.636517 6.956068 7.941066 23 C 6.758094 10.190835 11.222216 6.759769 7.983389 24 C 6.291533 9.291935 9.925557 5.609004 7.130573 25 C 4.977334 7.977246 8.987657 4.475281 6.117094 26 C 5.273784 2.369921 3.620821 2.360742 3.012517 27 C 6.427622 3.618378 2.346115 2.654659 3.657120 28 C 7.590384 4.070221 1.346432 4.037485 4.668440 29 C 7.836237 3.613972 2.350146 4.948673 5.138927 30 C 6.924433 2.343768 3.605938 4.797342 4.699971 31 C 5.611068 1.356890 4.059933 3.683567 3.671838 32 H 8.044473 6.910638 6.815139 4.792806 3.126712 33 H 6.809586 3.411772 5.075124 4.314649 2.133282 34 H 4.117642 4.772267 5.745054 0.977366 3.241535 35 H 2.847753 2.278194 6.220959 3.355115 4.117050 36 H 2.453566 7.246574 10.609805 6.048816 6.882555 37 H 4.423289 8.706631 11.363175 6.571832 7.290555 38 H 6.768763 10.780695 12.682189 7.975323 8.786056 39 H 7.115189 9.734085 9.768003 5.796444 7.456026 40 H 4.919348 7.364973 7.983198 3.631381 5.625922 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867831 4.502923 2.591051 5.991666 6.106261 43 H 7.360805 2.554630 4.506214 5.763784 5.426072 44 H 4.183450 2.295844 6.145158 3.359359 2.073677 45 H 3.538765 3.824923 6.766912 2.721649 2.044321 46 H 4.193434 4.642269 5.468447 2.623606 5.181681 47 H 3.433383 4.387888 6.569909 3.940015 5.961190 48 H 4.592878 3.471643 4.882134 3.367355 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447081 6.433794 0.000000 9 N 9.150394 11.239267 7.628150 0.000000 10 C 1.317543 1.358377 5.740605 9.923210 0.000000 11 C 2.200591 1.319582 5.666472 11.312967 2.087823 12 C 2.440103 3.603158 3.364699 10.017041 3.477428 13 C 3.301023 4.419561 2.966896 9.999321 4.297002 14 C 4.615761 5.900853 2.476365 10.045210 5.734273 15 C 5.743693 6.938876 3.180555 10.374842 6.789092 16 C 4.730730 6.443268 1.300711 8.885526 6.000416 17 C 6.070647 8.069008 2.302828 7.749366 7.382733 18 C 5.265950 7.383810 1.381671 6.857002 6.569281 19 C 8.226222 10.372671 6.488059 1.157424 9.084294 20 C 5.639501 7.873009 2.467409 5.383526 6.861189 21 C 6.543116 8.787667 3.729529 4.825835 7.719374 22 C 7.257107 9.502119 4.874447 3.505136 8.325947 23 C 7.175912 9.386618 5.086506 2.591364 8.154043 24 C 6.359899 8.533646 4.254308 3.505570 7.342448 25 C 5.539230 7.738186 2.876189 4.826946 6.655156 26 C 4.021788 4.375269 4.426477 11.336563 4.656874 27 C 4.393896 4.490332 5.187814 11.513530 4.782459 28 C 5.474279 5.062750 6.533740 12.828750 5.625653 29 C 6.164361 5.512895 7.204710 13.912304 6.295216 30 C 5.905895 5.415581 6.681765 13.775880 6.200029 31 C 4.901785 4.864571 5.356423 12.552759 5.428491 32 H 2.098323 2.151024 6.363348 9.627927 1.081073 33 H 3.229524 2.146008 6.160086 12.258487 3.146860 34 H 3.252156 5.042305 1.918615 8.150430 4.395687 35 H 5.092262 6.131157 3.316611 10.936800 6.147739 36 H 6.945684 8.963537 3.345303 7.701513 8.242215 37 H 6.913871 9.108338 4.065491 5.629634 8.113015 38 H 8.084681 10.307646 5.830562 3.487448 9.120553 39 H 6.615225 8.680906 4.894463 3.488268 7.479157 40 H 5.133625 7.230923 2.532495 5.639869 6.228483 41 H 4.189746 4.565194 4.939100 10.715165 4.592498 42 H 7.109629 6.236677 8.277317 14.914509 7.118029 43 H 6.699415 6.080229 7.437636 14.682655 6.964945 44 H 3.266326 3.954841 4.073397 10.943992 4.121131 45 H 2.528042 4.182862 2.756420 9.188561 3.751833 46 H 5.641802 6.970874 3.005466 9.657296 6.672819 47 H 6.642234 7.926496 3.474427 10.554605 7.748806 48 H 6.090220 6.952538 4.187036 11.338822 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799101 2.544343 1.563212 0.000000 15 C 5.898170 3.918800 2.562606 1.535153 0.000000 16 C 5.462900 2.976885 2.526360 1.506947 2.481669 17 C 7.239446 4.809261 4.825161 3.916770 4.664942 18 C 6.687092 4.391049 4.274781 3.672810 4.350931 19 C 10.359599 8.947402 8.921860 8.919594 9.277976 20 C 7.392672 5.362215 5.284585 4.937096 5.489374 21 C 8.369183 6.395312 6.521581 6.142871 6.775344 22 C 9.241761 7.469142 7.585662 7.340089 7.892948 23 C 9.243492 7.657833 7.619685 7.538483 7.942962 24 C 8.369249 6.821658 6.595849 6.599879 6.886262 25 C 7.401507 5.630802 5.344827 5.240320 5.575374 26 C 3.313432 2.515639 1.525462 2.537343 2.997911 27 C 3.740130 3.584093 2.536407 3.621034 3.662581 28 C 4.397396 4.719192 3.806082 4.763615 4.651702 29 C 4.696391 5.076714 4.348454 5.118537 5.091577 30 C 4.358242 4.386371 3.844265 4.417068 4.633867 31 C 3.668094 3.103796 2.557271 3.122688 3.614680 32 H 3.131557 4.464276 5.221892 6.638356 7.639456 33 H 1.080373 2.860420 3.598938 4.874861 5.922971 34 H 4.404473 2.664635 1.930539 2.481070 3.076171 35 H 4.909193 2.737902 2.163812 1.091708 2.153264 36 H 8.162258 5.770398 5.884700 4.952554 5.661452 37 H 8.609384 6.547526 6.810276 6.305176 7.047565 38 H 10.073387 8.327008 8.544617 8.268859 8.869990 39 H 8.619560 7.278236 6.937821 7.076264 7.229352 40 H 6.861755 5.150006 4.633865 4.619384 4.804950 41 H 4.036902 3.830739 2.733548 3.865126 3.816588 42 H 5.526403 6.123677 5.431264 6.168389 6.054341 43 H 4.998190 5.062708 4.689753 5.088634 5.344595 44 H 2.719629 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183662 46 H 6.080930 4.222872 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884186 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027101 2.500914 3.716478 1.399133 22 C 5.973032 4.402167 3.771708 2.451978 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792162 24 C 5.542484 4.933604 3.763207 2.452063 2.418972 25 C 4.161135 3.753893 2.487173 3.717287 1.398358 26 C 3.869687 6.254416 5.761671 10.287694 6.766974 27 C 4.877200 7.243029 6.561264 10.529267 7.377177 28 C 6.126729 8.530424 7.909933 11.864806 8.754479 29 C 6.576019 8.989370 8.553694 12.909117 9.548789 30 C 5.870218 8.219300 7.962838 12.722179 9.092857 31 C 4.531560 6.861876 6.611886 11.478698 7.764399 32 H 6.787047 7.986831 7.085088 8.883305 7.166568 33 H 5.739703 7.646824 7.230622 11.274926 8.085949 34 H 2.439523 4.188737 3.174143 7.094008 3.779776 35 H 2.120371 4.267240 4.332032 9.797816 5.703131 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820151 2.742015 2.723896 4.581581 2.158338 38 H 6.858704 5.066064 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784775 4.022185 2.686913 4.590048 2.148122 41 H 4.899601 7.145154 6.289962 9.773814 6.919520 42 H 7.639158 10.054629 9.629205 13.927026 10.618566 43 H 6.511062 8.775818 8.659595 13.610908 9.864587 44 H 3.387157 5.160305 5.010082 9.858310 6.122580 45 H 2.569923 3.956469 3.547395 8.105420 4.479186 46 H 2.769311 4.791222 4.198032 8.597380 5.102086 47 H 2.685095 4.464699 4.392274 9.448323 5.588333 48 H 3.436945 5.698718 5.407159 10.257731 6.537267 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384460 0.000000 26 C 8.031433 9.070341 9.025231 7.924667 6.718131 27 C 8.701707 9.608502 9.365063 8.151037 7.068835 28 C 10.081807 10.989889 10.723908 9.488908 8.429789 29 C 10.838652 11.845688 11.705925 10.526287 9.386633 30 C 10.316404 11.422368 11.444671 10.359977 9.132612 31 C 8.962943 10.091702 10.173526 9.140118 7.882089 32 H 7.934900 8.373566 8.096646 7.338616 6.842751 33 H 9.088276 10.046638 10.107750 9.217997 8.169401 34 H 5.104226 5.995057 5.838667 4.726292 3.538445 35 H 6.797006 8.065399 8.393765 7.543029 6.170859 36 H 2.929275 4.246331 5.260328 5.271327 4.275257 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262958 9.055505 8.680459 7.413521 6.432222 42 H 11.915350 12.911640 12.743477 11.543401 10.425211 43 H 11.040854 12.198900 12.304756 11.266720 10.006860 44 H 7.076342 8.228539 8.539537 7.771727 6.543295 45 H 5.409781 6.502846 6.797668 6.086125 4.904957 46 H 6.455208 7.444974 7.325325 6.172337 4.940631 47 H 6.782784 7.941759 8.097589 7.136052 5.821930 48 H 7.837318 8.942425 8.944932 7.838032 6.554877 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611891 6.428139 7.187746 7.198978 33 H 3.166892 3.691599 4.096271 4.084714 3.606297 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762821 4.037546 4.989291 5.046448 4.094395 36 H 7.308986 8.318699 9.600877 10.029833 9.215957 37 H 8.331231 9.142004 10.507895 11.150840 10.504429 38 H 10.045604 10.629526 12.012670 12.838445 12.368639 39 H 8.148578 8.190969 9.476267 10.606196 10.581281 40 H 5.904631 6.138677 7.477548 8.484057 8.322473 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988576 4.921040 4.976229 4.040817 45 H 3.461033 4.488503 5.708018 6.129330 5.423661 46 H 3.319631 3.649016 4.727634 5.433290 5.217088 47 H 4.007775 4.724215 5.633695 5.956783 5.404701 48 H 2.671910 3.194786 3.927238 4.236249 3.849941 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026290 4.983568 0.000000 35 H 2.828093 7.126640 4.779188 3.483163 0.000000 36 H 7.861189 8.797952 8.573792 5.229427 5.211595 37 H 9.129027 8.395949 9.261279 5.631965 6.806412 38 H 11.022534 9.126268 10.880896 7.017239 8.931434 39 H 9.437265 7.385113 9.495101 5.012523 8.081799 40 H 7.130547 6.482081 7.592318 2.756342 5.633061 41 H 3.363428 5.278306 4.255427 3.182953 4.521414 42 H 3.383810 7.965861 4.849052 6.933383 6.052599 43 H 2.132515 7.984654 4.102606 6.554029 4.562906 44 H 2.800509 5.158916 2.676933 3.644986 2.560711 45 H 4.099162 4.603027 3.783537 2.559566 3.028961 46 H 4.242058 7.415982 6.260370 2.653068 3.060131 47 H 4.428568 8.596706 6.840282 3.880960 2.513987 48 H 3.069162 7.887766 5.750837 3.754136 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317072 0.000000 38 H 4.708580 2.455898 0.000000 39 H 6.282715 4.951773 4.298338 0.000000 40 H 4.744400 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814523 10.098893 7.350833 5.456106 42 H 11.091095 12.233091 13.909590 11.582287 9.502368 43 H 9.723636 11.145080 13.113308 11.540838 9.239077 44 H 6.055949 7.086864 9.032279 8.286684 6.107865 45 H 4.864920 5.513049 7.318594 6.656009 4.599001 46 H 5.798755 6.885348 8.468912 6.399627 4.061904 47 H 5.351649 6.963121 8.869833 7.555752 5.164696 48 H 6.691878 8.110828 9.929617 8.105669 5.719911 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975355 4.514478 0.000000 45 H 4.571325 7.187101 6.069811 1.770076 0.000000 46 H 3.490868 6.386958 6.050414 4.763257 4.411890 47 H 4.893544 6.869837 5.982839 4.908567 4.829299 48 H 3.558074 5.131266 4.544443 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724517 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447866395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000009 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2362 1276. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3315 1966. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000192 0.000000735 0.000000306 2 9 0.000000337 0.000001172 0.000000671 3 9 -0.000000398 0.000000373 -0.000000096 4 8 -0.000000091 -0.000000009 -0.000000174 5 7 0.000000655 -0.000000332 0.000000551 6 7 0.000000697 -0.000000510 0.000000163 7 7 0.000001321 -0.000000580 0.000000610 8 7 -0.000000217 0.000000145 -0.000000106 9 7 -0.000000402 -0.000002171 -0.000001099 10 6 0.000000953 -0.000000727 0.000000062 11 6 0.000000914 -0.000000192 0.000000530 12 6 0.000000654 0.000000288 0.000000378 13 6 -0.000000087 0.000000277 0.000000134 14 6 -0.000000179 0.000000740 0.000000101 15 6 -0.000000670 0.000000846 -0.000000030 16 6 0.000000091 0.000000358 0.000000254 17 6 -0.000000070 0.000000231 0.000000066 18 6 -0.000000137 -0.000000007 -0.000000232 19 6 -0.000000656 -0.000001675 -0.000001213 20 6 -0.000000254 -0.000000514 -0.000000352 21 6 -0.000000085 -0.000000690 -0.000000306 22 6 -0.000000007 -0.000001190 -0.000000596 23 6 -0.000000264 -0.000001395 -0.000000744 24 6 -0.000000490 -0.000001187 -0.000000579 25 6 -0.000000447 -0.000000763 -0.000000569 26 6 0.000000093 0.000000550 0.000000229 27 6 -0.000000187 0.000000355 0.000000027 28 6 -0.000000289 0.000000588 0.000000110 29 6 -0.000000010 0.000000942 0.000000374 30 6 0.000000132 0.000001155 0.000000535 31 6 0.000000125 0.000000972 0.000000464 32 1 0.000000997 -0.000001204 0.000000125 33 1 0.000000899 0.000000257 0.000000601 34 1 -0.000000205 -0.000000190 -0.000000088 35 1 -0.000000027 0.000000970 0.000000386 36 1 -0.000000049 0.000000266 0.000000101 37 1 0.000000053 -0.000000511 -0.000000149 38 1 -0.000000059 -0.000001261 -0.000000528 39 1 -0.000000665 -0.000001338 -0.000000971 40 1 -0.000000532 -0.000000597 -0.000000614 41 1 -0.000000320 0.000000053 -0.000000167 42 1 -0.000000088 0.000001103 0.000000400 43 1 0.000000272 0.000001462 0.000000756 44 1 0.000000638 0.000000487 0.000000599 45 1 0.000000534 0.000000023 0.000000365 46 1 -0.000000796 0.000000566 -0.000000249 47 1 -0.000000805 0.000001083 -0.000000039 48 1 -0.000000684 0.000001047 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002171 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 0.000000342 RMS 0.000000072 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= 7.46D-11 DEPred=-1.21D-11 R=-6.17D+00 Trust test=-6.17D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.11452076D-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= 2.88362067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83467 -0.00000 0.00000 -0.00001 -0.00001 -0.83468 D7 -2.93358 0.00000 0.00000 -0.00001 -0.00001 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 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0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000262 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.445131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926443 6.673983 2 9 0 -1.988322 10.819619 2.821633 3 9 0 2.368689 9.374722 -0.053924 4 8 0 1.084357 8.418112 4.470995 5 7 0 1.125699 11.198084 5.088918 6 7 0 2.144352 10.918941 5.933739 7 7 0 2.700506 12.625110 4.565932 8 7 0 -0.492537 7.381479 6.490039 9 7 0 3.769647 4.254600 11.989592 10 6 0 3.060440 11.797947 5.581528 11 6 0 1.478416 12.214599 4.284375 12 6 0 -0.101722 10.427983 5.116297 13 6 0 -0.055008 9.191335 4.180185 14 6 0 -1.351362 8.339597 4.374188 15 6 0 -1.369571 7.118396 3.444116 16 6 0 -1.478638 7.879727 5.803598 17 6 0 -2.193961 7.228444 8.034304 18 6 0 -0.874667 7.012500 7.765517 19 6 0 2.985518 4.722289 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114475 6.371069 10.060130 22 6 0 0.818273 5.809764 10.914035 23 6 0 2.013888 5.301526 10.396979 24 6 0 2.264312 5.361398 9.023453 25 6 0 1.322294 5.921881 8.177763 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179535 9.294249 1.966891 28 6 0 1.284294 9.733448 0.659014 29 6 0 0.321847 10.524092 0.058197 30 6 0 -0.789951 10.885370 0.808468 31 6 0 -0.892051 10.445700 2.114861 32 1 0 4.019556 11.849453 6.077675 33 1 0 0.822130 12.620295 3.528132 34 1 0 0.911355 7.972162 5.323311 35 1 0 -2.207661 8.975388 4.141061 36 1 0 -2.744237 7.002593 8.934900 37 1 0 -1.027521 6.781837 10.475322 38 1 0 0.628966 5.770621 11.980289 39 1 0 3.191485 4.967099 8.624167 40 1 0 1.510936 5.962883 7.112287 41 1 0 1.954255 8.676505 2.399708 42 1 0 0.442372 10.846411 -0.968792 43 1 0 -1.578161 11.502482 0.394371 44 1 0 -0.929901 11.080878 4.842123 45 1 0 -0.239440 10.104758 6.147352 46 1 0 -0.487771 6.499156 3.616982 47 1 0 -2.260846 6.514988 3.627511 48 1 0 -1.377754 7.428465 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918428 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647503 4.234263 4.799948 0.000000 5 N 5.482523 3.870522 5.596293 2.848118 0.000000 6 N 5.978592 5.174366 6.187653 3.085021 1.352515 7 N 7.666099 5.318598 5.658463 4.507747 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375877 9 N 9.341927 12.661168 13.161482 9.004162 10.140105 10 C 7.255838 5.836450 6.173238 4.069579 2.084640 11 C 6.630230 4.012961 5.261020 3.821442 1.343503 12 C 4.118037 2.996351 5.826103 2.421317 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697658 3.803865 5.594808 2.960660 5.057232 16 C 1.734487 4.218395 7.165717 2.938475 4.278414 17 C 1.718345 6.333306 9.531197 4.985965 5.954282 18 C 2.539999 6.338484 8.788807 4.082573 5.355816 19 C 8.187284 11.551213 12.265532 7.975710 9.148902 20 C 3.984752 7.620254 9.489285 4.755735 6.054822 21 C 4.699585 8.700387 10.838917 6.071739 7.039250 22 C 6.072198 9.922832 11.636531 6.956080 7.941064 23 C 6.758094 10.190824 11.222218 6.759765 7.983344 24 C 6.291535 9.291913 9.925545 5.608981 7.130491 25 C 4.977337 7.977227 8.987643 4.475256 6.117020 26 C 5.273796 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613972 2.350146 4.948672 5.138930 30 C 6.924446 2.343768 3.605938 4.797342 4.699973 31 C 5.611084 1.356890 4.059933 3.683567 3.671840 32 H 8.044513 6.910641 6.815143 4.792798 3.126712 33 H 6.809637 3.411776 5.075107 4.314637 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241520 35 H 2.847756 2.278198 6.220960 3.355115 4.117050 36 H 2.453565 7.246594 10.609805 6.048825 6.882596 37 H 4.423286 8.706651 11.363200 6.571862 7.290606 38 H 6.768760 10.780703 12.682211 7.975343 8.786074 39 H 7.115192 9.734053 9.767978 5.796406 7.455912 40 H 4.919353 7.364944 7.983168 3.631328 5.625812 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106264 43 H 7.360821 2.554630 4.506214 5.763783 5.426075 44 H 4.183504 2.295842 6.145156 3.359359 2.073677 45 H 3.538815 3.824920 6.766913 2.721652 2.044321 46 H 4.193405 4.642266 5.468437 2.623608 5.181680 47 H 3.433336 4.387888 6.569904 3.940016 5.961190 48 H 4.592852 3.471638 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447054 6.433769 0.000000 9 N 9.150322 11.239183 7.628150 0.000000 10 C 1.317543 1.358377 5.740577 9.923122 0.000000 11 C 2.200591 1.319583 5.666450 11.312899 2.087823 12 C 2.440102 3.603158 3.364683 10.017003 3.477428 13 C 3.301024 4.419555 2.966890 9.999309 4.296999 14 C 4.615759 5.900849 2.476368 10.045214 5.734270 15 C 5.743694 6.938869 3.180573 10.374876 6.789089 16 C 4.730731 6.443269 1.300710 8.885526 6.000415 17 C 6.070675 8.069040 2.302828 7.749366 7.382763 18 C 5.265945 7.383807 1.381671 6.857002 6.569275 19 C 8.226155 10.372596 6.488059 1.157424 9.084214 20 C 5.639474 7.872983 2.467409 5.383526 6.861160 21 C 6.543129 8.787682 3.729531 4.825835 7.719388 22 C 7.257102 9.502113 4.874449 3.505135 8.325940 23 C 7.175854 9.386556 5.086506 2.591364 8.153976 24 C 6.359796 8.533538 4.254308 3.505570 7.342331 25 C 5.539136 7.738092 2.876187 4.826946 6.655054 26 C 4.021791 4.375265 4.426474 11.336554 4.656874 27 C 4.393903 4.490324 5.187811 11.513526 4.782459 28 C 5.474287 5.062744 6.533738 12.828747 5.625655 29 C 6.164368 5.512892 7.204709 13.912299 6.295220 30 C 5.905900 5.415581 6.681763 13.775869 6.200033 31 C 4.901788 4.864571 5.356420 12.552747 5.428493 32 H 2.098323 2.151024 6.363318 9.627825 1.081073 33 H 3.229524 2.146008 6.160068 12.258427 3.146860 34 H 3.252139 5.042283 1.918612 8.150424 4.395665 35 H 5.092260 6.131158 3.316609 10.936796 6.147737 36 H 6.945722 8.963582 3.345303 7.701513 8.242257 37 H 6.913927 9.108398 4.065496 5.629632 8.113076 38 H 8.084699 10.307667 5.830564 3.487448 9.120574 39 H 6.615082 8.680753 4.894461 3.488268 7.478991 40 H 5.133488 7.230786 2.532492 5.639868 6.228335 41 H 4.189753 4.565184 4.939098 10.715165 4.592497 42 H 7.109636 6.236674 8.277316 14.914504 7.118033 43 H 6.699420 6.080231 7.437635 14.682643 6.964950 44 H 3.266326 3.954844 4.073385 10.943955 4.121132 45 H 2.528041 4.182864 2.756400 9.188521 3.751833 46 H 5.641803 6.970864 3.005490 9.657342 6.672813 47 H 6.642233 7.926490 3.474448 10.554648 7.748801 48 H 6.090222 6.952531 4.187052 11.338858 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391514 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481668 17 C 7.239479 4.809291 4.825173 3.916770 4.664928 18 C 6.687091 4.391053 4.274783 3.672811 4.350937 19 C 10.359539 8.947368 8.921848 8.919597 9.278008 20 C 7.392651 5.362204 5.284581 4.937098 5.489391 21 C 8.369198 6.395326 6.521593 6.142876 6.775352 22 C 9.241758 7.469144 7.585669 7.340094 7.892963 23 C 9.243442 7.657804 7.619676 7.538487 7.942991 24 C 8.369161 6.821603 6.595825 6.599881 6.886301 25 C 7.401428 5.630751 5.344803 5.240322 5.575410 26 C 3.313427 2.515640 1.525462 2.537343 2.997908 27 C 3.740121 3.584094 2.536407 3.621033 3.662577 28 C 4.397389 4.719193 3.806082 4.763613 4.651697 29 C 4.696387 5.076714 4.348454 5.118537 5.091572 30 C 4.358241 4.386370 3.844265 4.417069 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598932 4.874859 5.922964 34 H 4.404454 2.664627 1.930538 2.481074 3.076185 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162302 5.770435 5.884714 4.952553 5.661433 37 H 8.609439 6.547567 6.810302 6.305183 7.047562 38 H 10.073406 8.327024 8.544631 8.268864 8.870000 39 H 8.619434 7.278160 6.937784 7.076265 7.229401 40 H 6.861639 5.149928 4.633822 4.619384 4.804999 41 H 4.036892 3.830740 2.733548 3.865123 3.816583 42 H 5.526399 6.123677 5.431264 6.168389 6.054336 43 H 4.998191 5.062707 4.689753 5.088636 5.344592 44 H 2.719632 1.089644 2.184943 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080920 4.222874 2.784297 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884180 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933607 3.763207 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254425 5.761673 10.287686 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530427 7.909934 11.864804 8.754479 29 C 6.576020 8.989375 8.553696 12.909112 9.548789 30 C 5.870221 8.219310 7.962841 12.722170 9.092856 31 C 4.531564 6.861888 6.611889 11.478687 7.764397 32 H 6.787044 7.986858 7.085079 8.883212 7.166534 33 H 5.739709 7.646859 7.230624 11.274872 8.085932 34 H 2.439525 4.188745 3.174145 7.094002 3.779775 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673056 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919520 42 H 7.639159 10.054634 9.629207 13.927022 10.618566 43 H 6.511066 8.775829 8.659598 13.610897 9.864586 44 H 3.387169 5.160341 5.010089 9.858277 6.122571 45 H 2.569930 3.956504 3.547399 8.105383 4.479172 46 H 2.769311 4.791208 4.198042 8.597423 5.102110 47 H 2.685091 4.464674 4.392278 9.448363 5.588352 48 H 3.436944 5.698705 5.407164 10.257764 6.537284 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031445 9.070349 9.025225 7.924647 6.718111 27 C 8.701721 9.608514 9.365060 8.151020 7.068817 28 C 10.081821 10.989901 10.723907 9.488893 8.429773 29 C 10.838664 11.845698 11.705922 10.526272 9.386618 30 C 10.316415 11.422375 11.444665 10.359960 9.132596 31 C 8.962953 10.091708 10.173518 9.140098 7.882071 32 H 7.934913 8.373556 8.096569 7.338484 6.842638 33 H 9.088292 10.046637 10.107706 9.217919 8.169332 34 H 5.104241 5.995067 5.838662 4.726270 3.538420 35 H 6.797005 8.065397 8.393762 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055519 8.680459 7.413505 6.432204 42 H 11.915362 12.911649 12.743474 11.543387 10.425196 43 H 11.040863 12.198904 12.304748 11.266702 10.006845 44 H 7.076356 8.228540 8.539510 7.771678 6.543251 45 H 5.409795 6.502846 6.797636 6.086066 4.904900 46 H 6.455223 7.444998 7.325365 6.172389 4.940679 47 H 6.782787 7.941772 8.097624 7.136106 5.821980 48 H 7.837327 8.942442 8.944961 7.838070 6.554911 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611892 6.428143 7.187750 7.198983 33 H 3.166882 3.691585 4.096256 4.084703 3.606291 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094400 36 H 7.308996 8.318703 9.600881 10.029840 9.215969 37 H 8.331256 9.142030 10.507920 11.150864 10.504451 38 H 10.045619 10.629545 12.012690 12.838462 12.368653 39 H 8.148546 8.190939 9.476240 10.606170 10.581253 40 H 5.904595 6.138642 7.477517 8.484029 8.322445 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319625 3.649007 4.727624 5.433281 5.217081 47 H 4.007773 4.724211 5.633691 5.956780 5.404700 48 H 2.671908 3.194784 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465161 0.000000 33 H 3.108797 4.161478 0.000000 34 H 4.434502 5.026267 4.983550 0.000000 35 H 2.828096 7.126637 4.779191 3.483165 0.000000 36 H 7.861202 8.797993 8.573838 5.229435 5.211595 37 H 9.129049 8.396012 9.261331 5.631991 6.806413 38 H 11.022546 9.126289 10.880915 7.017256 8.931432 39 H 9.437234 7.384925 9.494990 5.012489 8.081794 40 H 7.130516 6.481921 7.592217 2.756290 5.633058 41 H 3.363428 5.278306 4.255412 3.182953 4.521414 42 H 3.383810 7.965867 4.849041 6.933384 6.052602 43 H 2.132516 7.984659 4.102604 6.554029 4.562911 44 H 2.800507 5.158916 2.676937 3.644980 2.560712 45 H 4.099161 4.603028 3.783540 2.559558 3.028956 46 H 4.242053 7.415975 6.260358 2.653085 3.060131 47 H 4.428567 8.596701 6.840278 3.880973 2.513987 48 H 3.069157 7.887764 5.750827 3.754151 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814550 10.098915 7.350803 5.456067 42 H 11.091101 12.233114 13.909607 11.582261 9.502342 43 H 9.723650 11.145100 13.113319 11.540810 9.239052 44 H 6.055993 7.086905 9.032293 8.286614 6.107799 45 H 4.864962 5.513094 7.318609 6.655930 4.598918 46 H 5.798736 6.885351 8.468930 6.399689 4.061967 47 H 5.351617 6.963103 8.869836 7.555821 5.164767 48 H 6.691860 8.110827 9.929629 8.105717 5.719956 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975353 4.514475 0.000000 45 H 4.571328 7.187100 6.069810 1.770076 0.000000 46 H 3.490859 6.386949 6.050408 4.763258 4.411894 47 H 4.893540 6.869834 5.982838 4.908569 4.829299 48 H 3.558074 5.131261 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453138693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000015 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2954 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 1482. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000018 0.000000765 0.000000267 2 9 0.000000362 0.000001122 0.000000697 3 9 -0.000000427 0.000000387 -0.000000081 4 8 -0.000000197 -0.000000059 -0.000000076 5 7 0.000000833 -0.000000016 0.000000284 6 7 0.000000797 -0.000000733 0.000000228 7 7 0.000000877 -0.000000522 0.000000316 8 7 -0.000000235 -0.000000016 -0.000000011 9 7 -0.000000452 -0.000002173 -0.000001150 10 6 0.000000976 -0.000000866 0.000000414 11 6 0.000000932 -0.000000036 0.000000446 12 6 0.000000426 0.000000144 0.000000409 13 6 0.000000156 0.000000373 0.000000196 14 6 -0.000000196 0.000000643 0.000000167 15 6 -0.000000619 0.000000843 -0.000000075 16 6 -0.000000252 0.000000552 0.000000042 17 6 -0.000000038 0.000000301 0.000000113 18 6 -0.000000143 -0.000000062 -0.000000182 19 6 -0.000000397 -0.000001801 -0.000000966 20 6 -0.000000232 -0.000000501 -0.000000342 21 6 -0.000000085 -0.000000689 -0.000000330 22 6 -0.000000185 -0.000001081 -0.000000501 23 6 -0.000000355 -0.000001369 -0.000000731 24 6 -0.000000500 -0.000001187 -0.000000879 25 6 -0.000000419 -0.000000764 -0.000000586 26 6 -0.000000057 0.000000558 0.000000241 27 6 -0.000000190 0.000000379 0.000000031 28 6 -0.000000160 0.000000568 0.000000072 29 6 -0.000000094 0.000000962 0.000000359 30 6 0.000000144 0.000001152 0.000000552 31 6 0.000000182 0.000000944 0.000000485 32 1 0.000001081 -0.000001175 0.000000173 33 1 0.000001019 0.000000153 0.000000735 34 1 -0.000000162 -0.000000121 -0.000000201 35 1 -0.000000030 0.000000977 0.000000383 36 1 -0.000000025 0.000000285 0.000000093 37 1 0.000000103 -0.000000483 -0.000000147 38 1 -0.000000020 -0.000001225 -0.000000530 39 1 -0.000000661 -0.000001411 -0.000000971 40 1 -0.000000563 -0.000000652 -0.000000571 41 1 -0.000000317 0.000000074 -0.000000161 42 1 -0.000000085 0.000001105 0.000000398 43 1 0.000000266 0.000001446 0.000000754 44 1 0.000000696 0.000000463 0.000000604 45 1 0.000000540 0.000000062 0.000000338 46 1 -0.000000822 0.000000567 -0.000000268 47 1 -0.000000805 0.000001078 -0.000000051 48 1 -0.000000683 0.000001039 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002173 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 0.000000170 RMS 0.000000035 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= -1.09D-11 DEPred=-3.45D-11 R= 3.17D-01 Trust test= 3.17D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.03656921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-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 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.703926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978193 7.926466 6.673991 2 9 0 -1.988324 10.819610 2.821628 3 9 0 2.368698 9.374726 -0.053920 4 8 0 1.084362 8.418118 4.470999 5 7 0 1.125690 11.198093 5.088915 6 7 0 2.144347 10.918955 5.933734 7 7 0 2.700485 12.625135 4.565933 8 7 0 -0.492536 7.381474 6.490038 9 7 0 3.769638 4.254568 11.989584 10 6 0 3.060427 11.797970 5.581526 11 6 0 1.478398 12.214614 4.284376 12 6 0 -0.101726 10.427985 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339594 4.374187 15 6 0 -1.369559 7.118390 3.444120 16 6 0 -1.478634 7.879730 5.803599 17 6 0 -2.193953 7.228466 8.034312 18 6 0 -0.874664 7.012506 7.765520 19 6 0 2.985511 4.722264 11.278222 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114464 6.371085 10.060133 22 6 0 0.818281 5.809773 10.914036 23 6 0 2.013883 5.301509 10.396975 24 6 0 2.264298 5.361363 9.023446 25 6 0 1.322282 5.921855 8.177759 26 6 0 0.070374 9.649148 2.730454 27 6 0 1.179542 9.294251 1.966894 28 6 0 1.284300 9.733449 0.659016 29 6 0 0.321851 10.524087 0.058196 30 6 0 -0.789949 10.885362 0.808465 31 6 0 -0.892050 10.445693 2.114858 32 1 0 4.019543 11.849483 6.077672 33 1 0 0.822108 12.620308 3.528135 34 1 0 0.911358 7.972164 5.323313 35 1 0 -2.207658 8.975381 4.141056 36 1 0 -2.744228 7.002626 8.934912 37 1 0 -1.027499 6.781872 10.475328 38 1 0 0.628982 5.770644 11.980292 39 1 0 3.191460 4.967045 8.624157 40 1 0 1.510917 5.962843 7.112281 41 1 0 1.954263 8.676512 2.399714 42 1 0 0.442377 10.846405 -0.968793 43 1 0 -1.578162 11.502469 0.394365 44 1 0 -0.929909 11.080875 4.842120 45 1 0 -0.239443 10.104761 6.147351 46 1 0 -0.487758 6.499153 3.616990 47 1 0 -2.260832 6.514979 3.627514 48 1 0 -1.377739 7.428455 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918416 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647499 4.234263 4.799949 0.000000 5 N 5.482505 3.870520 5.596293 2.848121 0.000000 6 N 5.978577 5.174364 6.187647 3.085021 1.352516 7 N 7.666079 5.318594 5.658470 4.507755 2.188592 8 N 2.551342 5.245512 7.415059 2.763649 4.375886 9 N 9.341927 12.661174 13.161483 9.004165 10.140130 10 C 7.255822 5.836446 6.173237 4.069583 2.084640 11 C 6.630209 4.012957 5.261027 3.821450 1.343503 12 C 4.118018 2.996351 5.826103 2.421317 1.449264 13 C 4.045242 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697670 3.803866 5.594810 2.960658 5.057232 16 C 1.734487 4.218392 7.165717 2.938475 4.278413 17 C 1.718345 6.333299 9.531197 4.985963 5.954270 18 C 2.539999 6.338482 8.788807 4.082572 5.355817 19 C 8.187284 11.551218 12.265533 7.975713 9.148924 20 C 3.984752 7.620255 9.489285 4.755735 6.054831 21 C 4.699586 8.700383 10.838912 6.071733 7.039246 22 C 6.072198 9.922831 11.636527 6.956076 7.941066 23 C 6.758094 10.190828 11.222219 6.759767 7.983363 24 C 6.291534 9.291921 9.925550 5.608990 7.130524 25 C 4.977336 7.977234 8.987650 4.475266 6.117050 26 C 5.273791 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657121 28 C 7.590385 4.070221 1.346432 4.037484 4.668441 29 C 7.836241 3.613972 2.350146 4.948673 5.138928 30 C 6.924440 2.343768 3.605938 4.797342 4.699972 31 C 5.611077 1.356890 4.059933 3.683567 3.671838 32 H 8.044499 6.910638 6.815139 4.792802 3.126712 33 H 6.809614 3.411772 5.075122 4.314646 2.133282 34 H 4.117648 4.772267 5.745055 0.977366 3.241527 35 H 2.847755 2.278196 6.220959 3.355115 4.117049 36 H 2.453566 7.246585 10.609806 6.048821 6.882580 37 H 4.423287 8.706643 11.363191 6.571851 7.290588 38 H 6.768761 10.780700 12.682204 7.975336 8.786069 39 H 7.115191 9.734065 9.767989 5.796420 7.455957 40 H 4.919351 7.364955 7.983180 3.631348 5.625855 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360814 2.554630 4.506214 5.763784 5.426073 44 H 4.183481 2.295842 6.145158 3.359359 2.073677 45 H 3.538795 3.824921 6.766913 2.721651 2.044321 46 H 4.193417 4.642267 5.468441 2.623608 5.181681 47 H 3.433355 4.387888 6.569905 3.940016 5.961190 48 H 4.592863 3.471640 4.882131 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447066 6.433781 0.000000 9 N 9.150352 11.239220 7.628150 0.000000 10 C 1.317543 1.358377 5.740590 9.923160 0.000000 11 C 2.200591 1.319582 5.666460 11.312928 2.087823 12 C 2.440103 3.603158 3.364689 10.017017 3.477428 13 C 3.301022 4.419559 2.966892 9.999314 4.297000 14 C 4.615760 5.900851 2.476367 10.045212 5.734271 15 C 5.743693 6.938873 3.180566 10.374863 6.789091 16 C 4.730731 6.443269 1.300711 8.885526 6.000417 17 C 6.070666 8.069028 2.302828 7.749366 7.382753 18 C 5.265949 7.383810 1.381671 6.857002 6.569280 19 C 8.226183 10.372629 6.488059 1.157424 9.084249 20 C 5.639487 7.872996 2.467409 5.383526 6.861174 21 C 6.543127 8.787679 3.729531 4.825835 7.719387 22 C 7.257107 9.502119 4.874448 3.505135 8.325947 23 C 7.175879 9.386584 5.086506 2.591364 8.154006 24 C 6.359838 8.533584 4.254308 3.505570 7.342380 25 C 5.539174 7.738132 2.876188 4.826946 6.655096 26 C 4.021788 4.375267 4.426475 11.336558 4.656873 27 C 4.393898 4.490330 5.187812 11.513528 4.782458 28 C 5.474281 5.062749 6.533739 12.828749 5.625653 29 C 6.164362 5.512894 7.204710 13.912302 6.295217 30 C 5.905896 5.415580 6.681763 13.775874 6.200029 31 C 4.901785 4.864570 5.356421 12.552752 5.428491 32 H 2.098323 2.151024 6.363332 9.627870 1.081073 33 H 3.229524 2.146008 6.160076 12.258453 3.146860 34 H 3.252146 5.042294 1.918614 8.150427 4.395676 35 H 5.092261 6.131157 3.316610 10.936797 6.147738 36 H 6.945709 8.963564 3.345303 7.701513 8.242242 37 H 6.913909 9.108377 4.065494 5.629633 8.113056 38 H 8.084696 10.307662 5.830563 3.487448 9.120570 39 H 6.615138 8.680816 4.894462 3.488268 7.479058 40 H 5.133542 7.230843 2.532493 5.639868 6.228395 41 H 4.189748 4.565192 4.939099 10.715166 4.592497 42 H 7.109631 6.236676 8.277317 14.914507 7.118030 43 H 6.699416 6.080229 7.437635 14.682648 6.964946 44 H 3.266326 3.954842 4.073389 10.943969 4.121131 45 H 2.528042 4.182862 2.756408 9.188536 3.751834 46 H 5.641802 6.970871 3.005481 9.657324 6.672817 47 H 6.642233 7.926493 3.474440 10.554632 7.748804 48 H 6.090220 6.952535 4.187046 11.338844 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976889 2.526361 1.506948 2.481668 17 C 7.239465 4.809278 4.825168 3.916770 4.664934 18 C 6.687092 4.391051 4.274782 3.672811 4.350935 19 C 10.359565 8.947381 8.921853 8.919596 9.277996 20 C 7.392661 5.362208 5.284583 4.937097 5.489384 21 C 8.369194 6.395321 6.521589 6.142874 6.775349 22 C 9.241761 7.469143 7.585667 7.340092 7.892957 23 C 9.243464 7.657815 7.619679 7.538486 7.942980 24 C 8.369198 6.821624 6.595834 6.599881 6.886286 25 C 7.401461 5.630770 5.344812 5.240321 5.575396 26 C 3.313430 2.515640 1.525462 2.537343 2.997909 27 C 3.740128 3.584094 2.536407 3.621033 3.662579 28 C 4.397395 4.719193 3.806082 4.763614 4.651699 29 C 4.696390 5.076714 4.348454 5.118537 5.091574 30 C 4.358241 4.386371 3.844265 4.417068 4.633865 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638354 7.639454 33 H 1.080373 2.860420 3.598937 4.874861 5.922969 34 H 4.404464 2.664630 1.930538 2.481073 3.076179 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162284 5.770419 5.884708 4.952553 5.661441 37 H 8.609419 6.547552 6.810292 6.305180 7.047563 38 H 10.073400 8.327018 8.544626 8.268862 8.869996 39 H 8.619486 7.278189 6.937798 7.076264 7.229382 40 H 6.861686 5.149958 4.633838 4.619384 4.804980 41 H 4.036901 3.830740 2.733548 3.865124 3.816585 42 H 5.526402 6.123677 5.431264 6.168389 6.054338 43 H 4.998189 5.062707 4.689753 5.088635 5.344593 44 H 2.719629 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080927 4.222873 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884183 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433940 2.792163 24 C 5.542484 4.933606 3.763207 2.452063 2.418972 25 C 4.161135 3.753895 2.487173 3.717287 1.398358 26 C 3.869688 6.254421 5.761672 10.287689 6.766974 27 C 4.877200 7.243031 6.561265 10.529266 7.377178 28 C 6.126729 8.530426 7.909934 11.864806 8.754479 29 C 6.576019 8.989373 8.553695 12.909114 9.548789 30 C 5.870219 8.219305 7.962840 12.722173 9.092857 31 C 4.531562 6.861883 6.611888 11.478692 7.764397 32 H 6.787047 7.986850 7.085085 8.883253 7.166551 33 H 5.739706 7.646843 7.230623 11.274895 8.085940 34 H 2.439525 4.188742 3.174144 7.094005 3.779776 35 H 2.120371 4.267240 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742010 2.723896 4.581580 2.158339 38 H 6.858705 5.066061 4.644080 2.673057 3.401434 39 H 6.184583 5.870658 4.631903 2.673274 3.401518 40 H 3.784774 4.022189 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775824 8.659596 13.610902 9.864586 44 H 3.387163 5.160325 5.010085 9.858289 6.122573 45 H 2.569927 3.956489 3.547397 8.105396 4.479177 46 H 2.769311 4.791214 4.198039 8.597407 5.102100 47 H 2.685093 4.464685 4.392277 9.448348 5.588345 48 H 3.436944 5.698710 5.407162 10.257752 6.537278 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031441 9.070346 9.025227 7.924654 6.718119 27 C 8.701716 9.608510 9.365062 8.151027 7.068825 28 C 10.081816 10.989897 10.723908 9.488899 8.429779 29 C 10.838659 11.845695 11.705924 10.526278 9.386624 30 C 10.316411 11.422372 11.444667 10.359967 9.132602 31 C 8.962949 10.091706 10.173521 9.140106 7.882078 32 H 7.934913 8.373565 8.096604 7.338539 6.842686 33 H 9.088286 10.046638 10.107725 9.217952 8.169361 34 H 5.104236 5.995063 5.838664 4.726279 3.538430 35 H 6.797005 8.065398 8.393763 7.543026 6.170856 36 H 2.929270 4.246328 5.260328 5.271330 4.275261 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262968 9.055514 8.680460 7.413512 6.432211 42 H 11.915358 12.911646 12.743476 11.543393 10.425202 43 H 11.040859 12.198902 12.304751 11.266709 10.006851 44 H 7.076350 8.228539 8.539519 7.771696 6.543267 45 H 5.409789 6.502846 6.797648 6.086088 4.904921 46 H 6.455217 7.444989 7.325350 6.172369 4.940661 47 H 6.782786 7.941767 8.097611 7.136086 5.821962 48 H 7.837324 8.942435 8.944950 7.838055 6.554898 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428140 7.187746 7.198978 33 H 3.166890 3.691597 4.096269 4.084713 3.606296 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094397 36 H 7.308992 8.318702 9.600879 10.029837 9.215964 37 H 8.331246 9.142020 10.507911 11.150855 10.504442 38 H 10.045613 10.629538 12.012683 12.838456 12.368648 39 H 8.148558 8.190951 9.476251 10.606180 10.581264 40 H 5.904609 6.138656 7.477529 8.484040 8.322456 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319628 3.649011 4.727628 5.433285 5.217084 47 H 4.007774 4.724213 5.633692 5.956780 5.404700 48 H 2.671909 3.194785 3.927235 4.236246 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026278 4.983560 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861196 8.797979 8.573817 5.229432 5.211595 37 H 9.129041 8.395992 9.261310 5.631982 6.806413 38 H 11.022541 9.126287 10.880908 7.017250 8.931433 39 H 9.437246 7.385002 9.495036 5.012502 8.081796 40 H 7.130528 6.481986 7.592259 2.756310 5.633059 41 H 3.363428 5.278305 4.255425 3.182953 4.521414 42 H 3.383810 7.965862 4.849051 6.933383 6.052600 43 H 2.132515 7.984654 4.102606 6.554029 4.562908 44 H 2.800508 5.158916 2.676933 3.644982 2.560711 45 H 4.099161 4.603028 3.783537 2.559561 3.028958 46 H 4.242056 7.415979 6.260366 2.653078 3.060131 47 H 4.428567 8.596704 6.840280 3.880968 2.513987 48 H 3.069159 7.887765 5.750833 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317061 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282719 4.951773 4.298338 0.000000 40 H 4.744406 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814540 10.098907 7.350816 5.456083 42 H 11.091098 12.233106 13.909601 11.582272 9.502353 43 H 9.723643 11.145092 13.113315 11.540821 9.239061 44 H 6.055974 7.086888 9.032287 8.286640 6.107823 45 H 4.864945 5.513077 7.318603 6.655959 4.598949 46 H 5.798744 6.885350 8.468923 6.399665 4.061943 47 H 5.351630 6.963110 8.869835 7.555795 5.164740 48 H 6.691868 8.110827 9.929624 8.105698 5.719939 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490863 6.386952 6.050411 4.763257 4.411893 47 H 4.893541 6.869834 5.982838 4.908567 4.829299 48 H 3.558074 5.131262 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4450483952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000034 0.000000670 0.000000276 2 9 0.000000356 0.000001159 0.000000677 3 9 -0.000000411 0.000000377 -0.000000094 4 8 -0.000000130 -0.000000029 -0.000000124 5 7 0.000000663 -0.000000308 0.000000459 6 7 0.000000686 -0.000000497 0.000000193 7 7 0.000001263 -0.000000591 0.000000486 8 7 -0.000000145 0.000000204 -0.000000246 9 7 -0.000000401 -0.000002163 -0.000001101 10 6 0.000000959 -0.000000753 0.000000143 11 6 0.000000966 -0.000000140 0.000000607 12 6 0.000000563 0.000000231 0.000000396 13 6 -0.000000024 0.000000304 0.000000154 14 6 -0.000000174 0.000000709 0.000000220 15 6 -0.000000665 0.000000865 -0.000000012 16 6 -0.000000194 0.000000465 0.000000073 17 6 -0.000000190 0.000000260 0.000000044 18 6 -0.000000235 -0.000000078 -0.000000024 19 6 -0.000000679 -0.000001664 -0.000001227 20 6 -0.000000217 -0.000000515 -0.000000320 21 6 -0.000000095 -0.000000728 -0.000000227 22 6 0.000000001 -0.000001206 -0.000000628 23 6 -0.000000252 -0.000001402 -0.000000724 24 6 -0.000000490 -0.000001167 -0.000000551 25 6 -0.000000334 -0.000000788 -0.000000587 26 6 0.000000038 0.000000561 0.000000215 27 6 -0.000000204 0.000000358 0.000000041 28 6 -0.000000225 0.000000563 0.000000102 29 6 -0.000000044 0.000000957 0.000000354 30 6 0.000000129 0.000001159 0.000000570 31 6 0.000000155 0.000000954 0.000000477 32 1 0.000001014 -0.000001192 0.000000126 33 1 0.000000922 0.000000226 0.000000611 34 1 -0.000000177 -0.000000149 -0.000000153 35 1 -0.000000012 0.000000962 0.000000380 36 1 -0.000000025 0.000000260 0.000000087 37 1 0.000000051 -0.000000531 -0.000000161 38 1 -0.000000065 -0.000001271 -0.000000543 39 1 -0.000000664 -0.000001318 -0.000000972 40 1 -0.000000535 -0.000000586 -0.000000628 41 1 -0.000000325 0.000000058 -0.000000168 42 1 -0.000000084 0.000001108 0.000000396 43 1 0.000000273 0.000001466 0.000000758 44 1 0.000000656 0.000000484 0.000000603 45 1 0.000000544 0.000000037 0.000000346 46 1 -0.000000801 0.000000560 -0.000000262 47 1 -0.000000796 0.000001079 -0.000000049 48 1 -0.000000682 0.000001042 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002163 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 0.000000493 RMS 0.000000097 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= 1.82D-12 DEPred=-5.70D-12 R=-3.19D-01 Trust test=-3.19D-01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.23304125D-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= 2.88362064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 -0.00000 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2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 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0.00000 0.00000 0.01501 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000380 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.128526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978222 7.926388 6.673964 2 9 0 -1.988315 10.819644 2.821649 3 9 0 2.368662 9.374706 -0.053939 4 8 0 1.084347 8.418097 4.470984 5 7 0 1.125723 11.198060 5.088922 6 7 0 2.144372 10.918903 5.933744 7 7 0 2.700556 12.625056 4.565930 8 7 0 -0.492541 7.381491 6.490041 9 7 0 3.769669 4.254680 11.989614 10 6 0 3.060475 11.797891 5.581530 11 6 0 1.478458 12.214565 4.284375 12 6 0 -0.101708 10.427977 5.116301 13 6 0 -0.055012 9.191332 4.180184 14 6 0 -1.351373 8.339606 4.374189 15 6 0 -1.369602 7.118413 3.444107 16 6 0 -1.478647 7.879723 5.803595 17 6 0 -2.193978 7.228391 8.034285 18 6 0 -0.874676 7.012485 7.765511 19 6 0 2.985534 4.722351 11.278244 20 6 0 0.120901 6.429464 8.682173 21 6 0 -0.114508 6.371022 10.060121 22 6 0 0.818247 5.809735 10.914032 23 6 0 2.013897 5.301568 10.396989 24 6 0 2.264350 5.361490 9.023471 25 6 0 1.322325 5.921953 8.177775 26 6 0 0.070363 9.649151 2.730454 27 6 0 1.179519 9.294240 1.966883 28 6 0 1.284275 9.733444 0.659008 29 6 0 0.321836 10.524102 0.058199 30 6 0 -0.789953 10.885391 0.808479 31 6 0 -0.892052 10.445716 2.114870 32 1 0 4.019592 11.849382 6.077676 33 1 0 0.822180 12.620270 3.528130 34 1 0 0.911348 7.972155 5.323306 35 1 0 -2.207667 8.975407 4.141073 36 1 0 -2.744260 7.002516 8.934872 37 1 0 -1.027581 6.781734 10.475305 38 1 0 0.628917 5.770553 11.980281 39 1 0 3.191550 4.967246 8.624195 40 1 0 1.510991 5.962992 7.112305 41 1 0 1.954234 8.676484 2.399693 42 1 0 0.442359 10.846425 -0.968788 43 1 0 -1.578159 11.502515 0.394389 44 1 0 -0.929879 11.080884 4.842131 45 1 0 -0.239429 10.104749 6.147354 46 1 0 -0.487807 6.499163 3.616960 47 1 0 -2.260881 6.515011 3.627504 48 1 0 -1.377791 7.428490 2.397895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918453 0.000000 3 F 8.715014 5.416651 0.000000 4 O 4.647512 4.234263 4.799947 0.000000 5 N 5.482568 3.870524 5.596297 2.848114 0.000000 6 N 5.978631 5.174368 6.187665 3.085021 1.352515 7 N 7.666147 5.318603 5.658455 4.507733 2.188593 8 N 2.551342 5.245506 7.415057 2.763643 4.375855 9 N 9.341927 12.661150 13.161484 9.004154 10.140045 10 C 7.255881 5.836453 6.173243 4.069571 2.084640 11 C 6.630278 4.012965 5.261010 3.821429 1.343503 12 C 4.118081 2.996350 5.826104 2.421318 1.449264 13 C 4.045266 2.869613 4.882174 1.407336 2.499380 14 C 2.847166 2.994439 5.875237 2.438906 3.849365 15 C 3.697629 3.803863 5.594801 2.960662 5.057231 16 C 1.734487 4.218400 7.165714 2.938475 4.278418 17 C 1.718345 6.333322 9.531197 4.985973 5.954313 18 C 2.539999 6.338487 8.788807 4.082576 5.355815 19 C 8.187285 11.551197 12.265534 7.975703 9.148847 20 C 3.984752 7.620251 9.489286 4.755734 6.054802 21 C 4.699583 8.700395 10.838933 6.071757 7.039267 22 C 6.072196 9.922834 11.636546 6.956093 7.941063 23 C 6.758095 10.190812 11.222220 6.759760 7.983298 24 C 6.291538 9.291889 9.925530 5.608956 7.130406 25 C 4.977340 7.977205 8.987628 4.475229 6.116941 26 C 5.273808 2.369921 3.620821 2.360741 3.012520 27 C 6.427631 3.618378 2.346115 2.654657 3.657124 28 C 7.590391 4.070221 1.346432 4.037483 4.668445 29 C 7.836252 3.613972 2.350146 4.948671 5.138933 30 C 6.924459 2.343768 3.605938 4.797342 4.699976 31 C 5.611101 1.356890 4.059933 3.683567 3.671842 32 H 8.044553 6.910645 6.815152 4.792791 3.126712 33 H 6.809688 3.411780 5.075087 4.314622 2.133282 34 H 4.117660 4.772266 5.745056 0.977366 3.241505 35 H 2.847759 2.278202 6.220961 3.355115 4.117049 36 H 2.453565 7.246613 10.609805 6.048834 6.882636 37 H 4.423282 8.706674 11.363228 6.571894 7.290663 38 H 6.768757 10.780712 12.682235 7.975365 8.786095 39 H 7.115196 9.734018 9.767951 5.796364 7.455792 40 H 4.919359 7.364912 7.983135 3.631272 5.625694 41 H 6.569715 4.507202 2.584488 2.261352 3.778456 42 H 8.867844 4.502923 2.591051 5.991665 6.106267 43 H 7.360837 2.554630 4.506214 5.763783 5.426078 44 H 4.183559 2.295840 6.145154 3.359359 2.073677 45 H 3.538864 3.824917 6.766915 2.721654 2.044321 46 H 4.193377 4.642263 5.468425 2.623610 5.181678 47 H 3.433290 4.387888 6.569897 3.940018 5.961189 48 H 4.592826 3.471633 4.882126 3.367364 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447028 6.433743 0.000000 9 N 9.150247 11.239096 7.628151 0.000000 10 C 1.317543 1.358377 5.740549 9.923030 0.000000 11 C 2.200591 1.319583 5.666428 11.312830 2.087823 12 C 2.440102 3.603158 3.364668 10.016965 3.477428 13 C 3.301025 4.419550 2.966883 9.999296 4.296997 14 C 4.615758 5.900845 2.476370 10.045217 5.734266 15 C 5.743695 6.938861 3.180591 10.374910 6.789085 16 C 4.730731 6.443271 1.300710 8.885527 6.000415 17 C 6.070702 8.069073 2.302828 7.749367 7.382792 18 C 5.265939 7.383804 1.381671 6.857002 6.569269 19 C 8.226085 10.372518 6.488060 1.157424 9.084131 20 C 5.639446 7.872956 2.467410 5.383526 6.861129 21 C 6.543145 8.787700 3.729535 4.825834 7.719404 22 C 7.257098 9.502110 4.874452 3.505135 8.325934 23 C 7.175795 9.386492 5.086507 2.591363 8.153906 24 C 6.359689 8.533425 4.254306 3.505570 7.342209 25 C 5.539038 7.737993 2.876185 4.826946 6.654946 26 C 4.021797 4.375260 4.426470 11.336544 4.656875 27 C 4.393912 4.490316 5.187808 11.513521 4.782461 28 C 5.474297 5.062738 6.533736 12.828744 5.625660 29 C 6.164376 5.512890 7.204707 13.912292 6.295225 30 C 5.905907 5.415582 6.681760 13.775858 6.200038 31 C 4.901793 4.864571 5.356417 12.552734 5.428497 32 H 2.098323 2.151024 6.363289 9.627719 1.081073 33 H 3.229524 2.146008 6.160050 12.258365 3.146860 34 H 3.252123 5.042258 1.918610 8.150416 4.395643 35 H 5.092258 6.131158 3.316606 10.936792 6.147736 36 H 6.945759 8.963628 3.345303 7.701514 8.242297 37 H 6.913987 9.108465 4.065502 5.629631 8.113142 38 H 8.084721 10.307691 5.830568 3.487447 9.120597 39 H 6.614932 8.680590 4.894458 3.488268 7.478817 40 H 5.133344 7.230642 2.532487 5.639868 6.228179 41 H 4.189763 4.565172 4.939095 10.715164 4.592497 42 H 7.109645 6.236673 8.277315 14.914499 7.118039 43 H 6.699425 6.080235 7.437633 14.682630 6.964955 44 H 3.266325 3.954847 4.073375 10.943917 4.121133 45 H 2.528039 4.182865 2.756381 9.188481 3.751833 46 H 5.641804 6.970852 3.005515 9.657387 6.672807 47 H 6.642233 7.926484 3.474468 10.554691 7.748797 48 H 6.090225 6.952524 4.187068 11.338893 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799096 2.544344 1.563210 0.000000 15 C 5.898158 3.918801 2.562606 1.535154 0.000000 16 C 5.462907 2.976899 2.526364 1.506948 2.481666 17 C 7.239512 4.809321 4.825184 3.916769 4.664914 18 C 6.687091 4.391056 4.274785 3.672813 4.350943 19 C 10.359476 8.947334 8.921837 8.919601 9.278040 20 C 7.392630 5.362192 5.284578 4.937101 5.489407 21 C 8.369216 6.395343 6.521606 6.142881 6.775360 22 C 9.241757 7.469147 7.585677 7.340099 7.892978 23 C 9.243391 7.657775 7.619666 7.538491 7.943020 24 C 8.369068 6.821547 6.595798 6.599883 6.886341 25 C 7.401345 5.630697 5.344776 5.240322 5.575447 26 C 3.313420 2.515640 1.525462 2.537342 2.997905 27 C 3.740111 3.584095 2.536407 3.621031 3.662572 28 C 4.397381 4.719193 3.806082 4.763612 4.651691 29 C 4.696382 5.076713 4.348454 5.118537 5.091567 30 C 4.358239 4.386370 3.844265 4.417070 4.633860 31 C 3.668092 3.103795 2.557271 3.122690 3.614674 32 H 3.131557 4.464275 5.221887 6.638348 7.639448 33 H 1.080373 2.860420 3.598924 4.874857 5.922955 34 H 4.404433 2.664619 1.930536 2.481079 3.076199 35 H 4.909196 2.737899 2.163811 1.091708 2.153264 36 H 8.162348 5.770472 5.884728 4.952552 5.661415 37 H 8.609500 6.547614 6.810330 6.305190 7.047558 38 H 10.073429 8.327042 8.544647 8.268870 8.870010 39 H 8.619301 7.278080 6.937745 7.076264 7.229450 40 H 6.861516 5.149846 4.633775 4.619383 4.805048 41 H 4.036880 3.830741 2.733548 3.865120 3.816578 42 H 5.526394 6.123677 5.431264 6.168389 6.054331 43 H 4.998191 5.062706 4.689754 5.088637 5.344588 44 H 2.719635 1.089644 2.184943 2.812692 4.224809 45 H 3.297446 1.089273 2.176718 2.737931 4.183664 46 H 6.080910 4.222875 2.784296 2.169418 1.091289 47 H 6.848288 4.710609 3.511980 2.171149 1.091836 48 H 5.884172 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228452 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717528 3.027094 2.500914 3.716476 1.399133 22 C 5.973034 4.402162 3.771708 2.451977 2.418997 23 C 6.320128 5.196272 4.265650 1.433939 2.792163 24 C 5.542484 4.933610 3.763208 2.452062 2.418972 25 C 4.161135 3.753900 2.487175 3.717286 1.398358 26 C 3.869690 6.254433 5.761675 10.287677 6.766971 27 C 4.877198 7.243037 6.561266 10.529259 7.377177 28 C 6.126728 8.530430 7.909935 11.864801 8.754479 29 C 6.576021 8.989381 8.553698 12.909106 9.548789 30 C 5.870224 8.219319 7.962843 12.722160 9.092855 31 C 4.531567 6.861899 6.611892 11.478676 7.764395 32 H 6.787042 7.986885 7.085070 8.883116 7.166499 33 H 5.739715 7.646894 7.230627 11.274817 8.085916 34 H 2.439528 4.188752 3.174148 7.093995 3.779775 35 H 2.120371 4.267241 4.332029 9.797808 5.703127 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820157 2.742000 2.723896 4.581579 2.158339 38 H 6.858708 5.066055 4.644079 2.673056 3.401434 39 H 6.184581 5.870664 4.631904 2.673274 3.401518 40 H 3.784773 4.022198 2.686916 4.590046 2.148123 41 H 4.899596 7.145156 6.289962 9.773813 6.919521 42 H 7.639160 10.054639 9.629209 13.927018 10.618566 43 H 6.511070 8.775840 8.659601 13.610886 9.864584 44 H 3.387180 5.160377 5.010096 9.858243 6.122563 45 H 2.569937 3.956539 3.547403 8.105346 4.479159 46 H 2.769310 4.791195 4.198052 8.597466 5.102134 47 H 2.685088 4.464650 4.392282 9.448403 5.588370 48 H 3.436943 5.698692 5.407170 10.257797 6.537300 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031459 9.070358 9.025218 7.924625 6.718089 27 C 8.701736 9.608526 9.365058 8.151001 7.068797 28 C 10.081836 10.989914 10.723906 9.488876 8.429755 29 C 10.838677 11.845708 11.705918 10.526254 9.386601 30 C 10.316426 11.422382 11.444658 10.359940 9.132578 31 C 8.962964 10.091714 10.173509 9.140076 7.882050 32 H 7.934928 8.373547 8.096490 7.338346 6.842520 33 H 9.088311 10.046639 10.107661 9.217837 8.169259 34 H 5.104256 5.995077 5.838657 4.726247 3.538394 35 H 6.797005 8.065396 8.393759 7.543020 6.170851 36 H 2.929261 4.246323 5.260330 5.271337 4.275269 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868176 39 H 3.868138 3.403779 2.154399 1.083766 2.145870 40 H 3.390923 3.867365 3.388148 2.140540 1.082824 41 H 8.262990 9.055533 8.680459 7.413487 6.432184 42 H 11.915376 12.911660 12.743471 11.543371 10.425181 43 H 11.040873 12.198910 12.304740 11.266682 10.006827 44 H 7.076373 8.228544 8.539482 7.771626 6.543204 45 H 5.409813 6.502849 6.797605 6.086006 4.904842 46 H 6.455238 7.445022 7.325404 6.172441 4.940727 47 H 6.782788 7.941784 8.097660 7.136160 5.822031 48 H 7.837336 8.942458 8.944991 7.838108 6.554945 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625062 5.611897 6.428151 7.187758 7.198989 33 H 3.166869 3.691566 4.096237 4.084688 3.606283 34 H 3.200383 3.617374 4.999689 5.880587 5.636048 35 H 2.762825 4.037548 4.989295 5.046454 4.094403 36 H 7.309006 8.318708 9.600884 10.029847 9.215980 37 H 8.331283 9.142058 10.507947 11.150889 10.504475 38 H 10.045636 10.629566 12.012711 12.838480 12.368667 39 H 8.148510 8.190906 9.476209 10.606140 10.581221 40 H 5.904556 6.138603 7.477482 8.483998 8.322414 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163052 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740352 3.988573 4.921036 4.976224 4.040810 45 H 3.461033 4.488506 5.708020 6.129330 5.423659 46 H 3.319619 3.648998 4.727614 5.433272 5.217074 47 H 4.007771 4.724207 5.633686 5.956776 5.404698 48 H 2.671906 3.194781 3.927230 4.236239 3.849930 31 32 33 34 35 31 C 0.000000 32 H 6.465165 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434502 5.026245 4.983530 0.000000 35 H 2.828100 7.126635 4.779194 3.483166 0.000000 36 H 7.861216 8.798032 8.573885 5.229443 5.211596 37 H 9.129074 8.396079 9.261390 5.632020 6.806416 38 H 11.022560 9.126313 10.880939 7.017274 8.931432 39 H 9.437200 7.384728 9.494871 5.012452 8.081788 40 H 7.130482 6.481753 7.592108 2.756234 5.633052 41 H 3.363428 5.278309 4.255392 3.182954 4.521414 42 H 3.383810 7.965876 4.849027 6.933385 6.052606 43 H 2.132516 7.984666 4.102601 6.554030 4.562915 44 H 2.800504 5.158917 2.676942 3.644975 2.560714 45 H 4.099159 4.603027 3.783542 2.559551 3.028950 46 H 4.242048 7.415970 6.260344 2.653103 3.060131 47 H 4.428566 8.596697 6.840272 3.880986 2.513988 48 H 3.069153 7.887764 5.750815 3.754166 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317038 0.000000 38 H 4.708564 2.455896 0.000000 39 H 6.282729 4.951772 4.298338 0.000000 40 H 4.744419 4.292372 4.950988 2.470142 0.000000 41 H 8.221105 8.814579 10.098939 7.350770 5.456025 42 H 11.091107 12.233140 13.909625 11.582233 9.502313 43 H 9.723663 11.145123 13.113332 11.540779 9.239023 44 H 6.056037 7.086951 9.032311 8.286541 6.107729 45 H 4.865006 5.513145 7.318628 6.655847 4.598831 46 H 5.798717 6.885353 8.468948 6.399753 4.062032 47 H 5.351585 6.963084 8.869838 7.555892 5.164840 48 H 6.691843 8.110826 9.929640 8.105764 5.720000 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479369 5.975349 4.514472 0.000000 45 H 4.571331 7.187100 6.069807 1.770076 0.000000 46 H 3.490850 6.386939 6.050402 4.763260 4.411898 47 H 4.893534 6.869830 5.982837 4.908572 4.829299 48 H 3.558073 5.131255 4.544432 4.417568 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298757 0.0724524 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 3121.4458843368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000018 -0.000027 0.000029 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1680. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2806 2687. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 0.000000789 0.000000289 2 9 0.000000383 0.000001088 0.000000706 3 9 -0.000000430 0.000000397 -0.000000073 4 8 -0.000000176 -0.000000074 -0.000000048 5 7 0.000000853 -0.000000042 0.000000294 6 7 0.000000826 -0.000000741 0.000000143 7 7 0.000000892 -0.000000547 0.000000400 8 7 -0.000000167 -0.000000092 0.000000043 9 7 -0.000000535 -0.000002137 -0.000001230 10 6 0.000000943 -0.000000822 0.000000448 11 6 0.000000979 -0.000000013 0.000000451 12 6 0.000000409 0.000000121 0.000000442 13 6 0.000000196 0.000000363 0.000000184 14 6 -0.000000219 0.000000601 0.000000203 15 6 -0.000000612 0.000000901 -0.000000054 16 6 -0.000000351 0.000000538 0.000000064 17 6 -0.000000096 0.000000359 0.000000081 18 6 -0.000000098 -0.000000067 -0.000000276 19 6 -0.000000185 -0.000001916 -0.000000755 20 6 -0.000000212 -0.000000494 -0.000000280 21 6 -0.000000135 -0.000000651 -0.000000407 22 6 -0.000000252 -0.000001025 -0.000000474 23 6 -0.000000386 -0.000001361 -0.000000793 24 6 -0.000000492 -0.000001214 -0.000000953 25 6 -0.000000436 -0.000000747 -0.000000634 26 6 -0.000000133 0.000000581 0.000000216 27 6 -0.000000145 0.000000387 -0.000000015 28 6 -0.000000128 0.000000565 0.000000093 29 6 -0.000000127 0.000000966 0.000000347 30 6 0.000000170 0.000001137 0.000000559 31 6 0.000000150 0.000000967 0.000000502 32 1 0.000001054 -0.000001162 0.000000162 33 1 0.000000980 0.000000159 0.000000687 34 1 -0.000000190 -0.000000110 -0.000000212 35 1 -0.000000029 0.000000996 0.000000354 36 1 -0.000000013 0.000000301 0.000000084 37 1 0.000000139 -0.000000490 -0.000000152 38 1 -0.000000004 -0.000001224 -0.000000484 39 1 -0.000000649 -0.000001438 -0.000000968 40 1 -0.000000580 -0.000000669 -0.000000546 41 1 -0.000000312 0.000000083 -0.000000163 42 1 -0.000000086 0.000001105 0.000000402 43 1 0.000000267 0.000001437 0.000000758 44 1 0.000000666 0.000000477 0.000000574 45 1 0.000000528 0.000000059 0.000000367 46 1 -0.000000807 0.000000548 -0.000000270 47 1 -0.000000801 0.000001072 -0.000000060 48 1 -0.000000679 0.000001038 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002137 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 0.000000346 RMS 0.000000074 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= 1.64D-11 DEPred=-7.13D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.13965294D-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= 2.88362056D-03 Quartic linear search produced a step of -0.63963. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 -0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 -0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 -0.00000 0.00000 0.00000 1.56253 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 0.00000 -0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91177 -0.00000 -0.00000 0.00000 0.00000 1.91177 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 0.00000 -0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 -0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 -0.00000 0.00000 0.00000 1.88246 A30 1.90807 0.00000 0.00000 -0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 -0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 -0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 -0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 -0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 -0.00000 0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15731 -0.00000 -0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 0.00000 2.10933 A44 2.24544 -0.00000 -0.00000 0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 -0.00000 0.00000 1.99025 A46 2.08641 0.00000 -0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 -0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 -0.00000 0.00000 -0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 0.00000 2.07675 A51 2.10755 0.00000 -0.00000 0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A54 2.08943 -0.00000 -0.00000 0.00000 -0.00000 2.08943 A55 2.09921 0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 -0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 0.00000 -0.00000 0.00000 -0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 0.00000 2.09568 A60 2.08955 -0.00000 -0.00000 0.00000 -0.00000 2.08955 A61 2.09421 -0.00000 -0.00000 0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 0.00000 2.09942 A63 2.10736 0.00000 -0.00000 0.00000 -0.00000 2.10736 A64 2.08388 -0.00000 -0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 -0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 -0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 0.00000 -0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A70 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 -0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 -0.00000 0.00000 2.07464 A74 2.14060 -0.00000 -0.00000 0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 -0.00000 -0.00000 0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 -0.00000 0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 -0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 -0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11342 0.00000 0.00001 -0.00000 0.00001 3.11343 D3 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27258 -0.00000 0.00001 0.00001 0.00002 1.27260 D6 -0.83470 0.00000 0.00001 0.00000 0.00002 -0.83468 D7 -2.93361 0.00000 0.00001 0.00001 0.00002 -2.93359 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00001 -0.00000 0.00001 3.11843 D10 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-3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 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 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.204348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926451 6.673986 2 9 0 -1.988320 10.819623 2.821636 3 9 0 2.368685 9.374715 -0.053927 4 8 0 1.084359 8.418114 4.470996 5 7 0 1.125701 11.198087 5.088914 6 7 0 2.144358 10.918944 5.933730 7 7 0 2.700504 12.625116 4.565923 8 7 0 -0.492538 7.381480 6.490041 9 7 0 3.769644 4.254595 11.989592 10 6 0 3.060443 11.797952 5.581517 11 6 0 1.478413 12.214604 4.284371 12 6 0 -0.101719 10.427986 5.116297 13 6 0 -0.055006 9.191337 4.180187 14 6 0 -1.351360 8.339599 4.374190 15 6 0 -1.369565 7.118395 3.444121 16 6 0 -1.478637 7.879731 5.803600 17 6 0 -2.193961 7.228448 8.034306 18 6 0 -0.874668 7.012500 7.765519 19 6 0 2.985515 4.722284 11.278228 20 6 0 0.120903 6.429459 8.682176 21 6 0 -0.114483 6.371055 10.060130 22 6 0 0.818265 5.809748 10.914035 23 6 0 2.013885 5.301522 10.396979 24 6 0 2.264315 5.361406 9.023455 25 6 0 1.322297 5.921890 8.177766 26 6 0 0.070371 9.649150 2.730455 27 6 0 1.179534 9.294246 1.966891 28 6 0 1.284291 9.733444 0.659013 29 6 0 0.321845 10.524089 0.058196 30 6 0 -0.789951 10.885370 0.808469 31 6 0 -0.892050 10.445701 2.114863 32 1 0 4.019561 11.849458 6.077659 33 1 0 0.822124 12.620301 3.528131 34 1 0 0.911355 7.972162 5.323312 35 1 0 -2.207660 8.975387 4.141060 36 1 0 -2.744239 7.002598 8.934902 37 1 0 -1.027532 6.781813 10.475321 38 1 0 0.628953 5.770596 11.980288 39 1 0 3.191492 4.967116 8.624170 40 1 0 1.510944 5.962901 7.112291 41 1 0 1.954253 8.676502 2.399708 42 1 0 0.442369 10.846406 -0.968793 43 1 0 -1.578161 11.502482 0.394372 44 1 0 -0.929900 11.080880 4.842124 45 1 0 -0.239436 10.104762 6.147353 46 1 0 -0.487766 6.499156 3.616991 47 1 0 -2.260841 6.514987 3.627514 48 1 0 -1.377745 7.428461 2.397905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647502 4.234263 4.799949 0.000000 5 N 5.482523 3.870518 5.596294 2.848119 0.000000 6 N 5.978595 5.174362 6.187649 3.085018 1.352515 7 N 7.666098 5.318591 5.658465 4.507749 2.188592 8 N 2.551342 5.245511 7.415058 2.763649 4.375882 9 N 9.341927 12.661168 13.161484 9.004162 10.140113 10 C 7.255840 5.836444 6.173235 4.069578 2.084640 11 C 6.630227 4.012955 5.261025 3.821445 1.343503 12 C 4.118035 2.996350 5.826104 2.421317 1.449264 13 C 4.045248 2.869613 4.882174 1.407336 2.499380 14 C 2.847168 2.994438 5.875237 2.438906 3.849366 15 C 3.697660 3.803870 5.594803 2.960656 5.057231 16 C 1.734487 4.218394 7.165716 2.938475 4.278415 17 C 1.718345 6.333305 9.531197 4.985966 5.954286 18 C 2.539999 6.338484 8.788807 4.082575 5.355822 19 C 8.187285 11.551213 12.265534 7.975711 9.148910 20 C 3.984752 7.620255 9.489286 4.755737 6.054830 21 C 4.699585 8.700391 10.838922 6.071745 7.039267 22 C 6.072198 9.922836 11.636536 6.956085 7.941080 23 C 6.758095 10.190825 11.222220 6.759766 7.983352 24 C 6.291536 9.291910 9.925543 5.608979 7.130491 25 C 4.977338 7.977224 8.987641 4.475253 6.117019 26 C 5.273795 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654659 3.657122 28 C 7.590385 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924444 2.343768 3.605938 4.797342 4.699970 31 C 5.611082 1.356890 4.059933 3.683567 3.671837 32 H 8.044517 6.910636 6.815137 4.792796 3.126712 33 H 6.809632 3.411769 5.075118 4.314642 2.133282 34 H 4.117651 4.772266 5.745055 0.977366 3.241524 35 H 2.847756 2.278200 6.220957 3.355115 4.117052 36 H 2.453565 7.246593 10.609805 6.048826 6.882600 37 H 4.423285 8.706660 11.363208 6.571871 7.290629 38 H 6.768759 10.780709 12.682218 7.975350 8.786094 39 H 7.115193 9.734048 9.767973 5.796400 7.455905 40 H 4.919355 7.364938 7.983161 3.631320 5.625801 41 H 6.569713 4.507202 2.584488 2.261353 3.778455 42 H 8.867835 4.502923 2.591051 5.991666 6.106262 43 H 7.360819 2.554630 4.506214 5.763784 5.426071 44 H 4.183500 2.295840 6.145159 3.359359 2.073677 45 H 3.538815 3.824920 6.766914 2.721651 2.044321 46 H 4.193406 4.642271 5.468436 2.623605 5.181678 47 H 3.433340 4.387892 6.569898 3.940014 5.961189 48 H 4.592855 3.471646 4.882122 3.367354 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447061 6.433775 0.000000 9 N 9.150332 11.239197 7.628150 0.000000 10 C 1.317543 1.358377 5.740585 9.923136 0.000000 11 C 2.200591 1.319583 5.666455 11.312909 2.087823 12 C 2.440103 3.603158 3.364686 10.017006 3.477428 13 C 3.301022 4.419555 2.966891 9.999310 4.296998 14 C 4.615759 5.900850 2.476367 10.045213 5.734270 15 C 5.743691 6.938867 3.180569 10.374870 6.789086 16 C 4.730734 6.443271 1.300710 8.885526 6.000419 17 C 6.070683 8.069046 2.302828 7.749367 7.382771 18 C 5.265954 7.383815 1.381671 6.857002 6.569286 19 C 8.226166 10.372610 6.488059 1.157424 9.084229 20 C 5.639486 7.872995 2.467409 5.383526 6.861173 21 C 6.543151 8.787704 3.729533 4.825834 7.719413 22 C 7.257123 9.502136 4.874450 3.505135 8.325965 23 C 7.175866 9.386570 5.086506 2.591363 8.153991 24 C 6.359797 8.533542 4.254307 3.505570 7.342335 25 C 5.539137 7.738094 2.876186 4.826946 6.655056 26 C 4.021787 4.375262 4.426475 11.336555 4.656870 27 C 4.393899 4.490325 5.187812 11.513527 4.782456 28 C 5.474282 5.062743 6.533738 12.828749 5.625651 29 C 6.164362 5.512888 7.204709 13.912300 6.295214 30 C 5.905895 5.415575 6.681763 13.775871 6.200026 31 C 4.901784 4.864565 5.356421 12.552748 5.428488 32 H 2.098323 2.151024 6.363326 9.627843 1.081073 33 H 3.229524 2.146008 6.160072 12.258436 3.146860 34 H 3.252142 5.042288 1.918613 8.150425 4.395670 35 H 5.092263 6.131159 3.316609 10.936796 6.147739 36 H 6.945731 8.963588 3.345303 7.701515 8.242265 37 H 6.913957 9.108427 4.065499 5.629632 8.113108 38 H 8.084727 10.307695 5.830566 3.487447 9.120605 39 H 6.615074 8.680749 4.894459 3.488268 7.478985 40 H 5.133477 7.230778 2.532489 5.639868 6.228325 41 H 4.189750 4.565187 4.939098 10.715167 4.592496 42 H 7.109631 6.236671 8.277316 14.914506 7.118027 43 H 6.699414 6.080224 7.437635 14.682644 6.964942 44 H 3.266326 3.954843 4.073386 10.943957 4.121132 45 H 2.528043 4.182864 2.756404 9.188523 3.751834 46 H 5.641798 6.970863 3.005484 9.657332 6.672810 47 H 6.642232 7.926489 3.474444 10.554642 7.748800 48 H 6.090217 6.952528 4.187048 11.338850 6.994665 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544344 1.563211 0.000000 15 C 5.898165 3.918800 2.562605 1.535154 0.000000 16 C 5.462904 2.976893 2.526362 1.506948 2.481667 17 C 7.239482 4.809293 4.825173 3.916770 4.664927 18 C 6.687097 4.391056 4.274785 3.672811 4.350934 19 C 10.359549 8.947371 8.921850 8.919596 9.278002 20 C 7.392660 5.362208 5.284583 4.937098 5.489386 21 C 8.369215 6.395337 6.521599 6.142877 6.775347 22 C 9.241775 7.469153 7.585674 7.340094 7.892957 23 C 9.243452 7.657808 7.619677 7.538486 7.942985 24 C 8.369162 6.821601 6.595822 6.599879 6.886296 25 C 7.401429 5.630747 5.344800 5.240319 5.575405 26 C 3.313426 2.515640 1.525462 2.537342 2.997908 27 C 3.740125 3.584095 2.536407 3.621031 3.662573 28 C 4.397392 4.719194 3.806082 4.763612 4.651694 29 C 4.696387 5.076714 4.348454 5.118536 5.091572 30 C 4.358238 4.386370 3.844265 4.417069 4.633866 31 C 3.668090 3.103795 2.557271 3.122690 3.614680 32 H 3.131557 4.464275 5.221887 6.638352 7.639448 33 H 1.080373 2.860420 3.598934 4.874860 5.922966 34 H 4.404459 2.664628 1.930538 2.481073 3.076179 35 H 4.909195 2.737904 2.163812 1.091708 2.153264 36 H 8.162305 5.770436 5.884714 4.952553 5.661432 37 H 8.609462 6.547583 6.810311 6.305186 7.047557 38 H 10.073428 8.327036 8.544638 8.268866 8.869994 39 H 8.619430 7.278153 6.937779 7.076261 7.229395 40 H 6.861631 5.149918 4.633814 4.619380 4.804995 41 H 4.036898 3.830741 2.733548 3.865121 3.816578 42 H 5.526399 6.123677 5.431264 6.168388 6.054335 43 H 4.998185 5.062706 4.689753 5.088636 5.344595 44 H 2.719630 1.089644 2.184942 2.812688 4.224808 45 H 3.297444 1.089273 2.176718 2.737935 4.183664 46 H 6.080921 4.222873 2.784297 2.169418 1.091289 47 H 6.848293 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973034 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196272 4.265650 1.433939 2.792163 24 C 5.542483 4.933608 3.763208 2.452062 2.418972 25 C 4.161134 3.753898 2.487174 3.717286 1.398358 26 C 3.869688 6.254425 5.761674 10.287687 6.766974 27 C 4.877199 7.243033 6.561266 10.529265 7.377179 28 C 6.126728 8.530427 7.909935 11.864806 8.754480 29 C 6.576019 8.989375 8.553697 12.909113 9.548790 30 C 5.870220 8.219309 7.962841 12.722171 9.092857 31 C 4.531563 6.861887 6.611890 11.478688 7.764398 32 H 6.787048 7.986868 7.085091 8.883230 7.166549 33 H 5.739709 7.646859 7.230628 11.274881 8.085939 34 H 2.439525 4.188746 3.174147 7.094003 3.779777 35 H 2.120372 4.267242 4.332032 9.797812 5.703130 36 H 3.489436 1.079299 2.205186 6.597052 2.932813 37 H 4.820156 2.742005 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673056 3.401434 39 H 6.184581 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022194 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289963 9.773815 6.919522 42 H 7.639158 10.054633 9.629207 13.927024 10.618567 43 H 6.511065 8.775828 8.659599 13.610898 9.864587 44 H 3.387167 5.160340 5.010090 9.858278 6.122573 45 H 2.569932 3.956507 3.547403 8.105385 4.479177 46 H 2.769309 4.791205 4.198036 8.597413 5.102101 47 H 2.685092 4.464674 4.392275 9.448357 5.588347 48 H 3.436943 5.698704 5.407161 10.257757 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397451 0.000000 25 C 2.410265 2.784563 2.405838 1.384461 0.000000 26 C 8.031451 9.070354 9.025226 7.924644 6.718108 27 C 8.701727 9.608519 9.365062 8.151018 7.068815 28 C 10.081826 10.989906 10.723909 9.488891 8.429770 29 C 10.838669 11.845702 11.705923 10.526270 9.386615 30 C 10.316420 11.422379 11.444666 10.359957 9.132593 31 C 8.962958 10.091713 10.173519 9.140096 7.882068 32 H 7.934941 8.373584 8.096587 7.338489 6.842642 33 H 9.088306 10.046652 10.107715 9.217920 8.169332 34 H 5.104246 5.995072 5.838664 4.726268 3.538418 35 H 6.797008 8.065400 8.393763 7.543024 6.170854 36 H 2.929266 4.246326 5.260330 5.271334 4.275266 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262979 9.055524 8.680461 7.413503 6.432201 42 H 11.915367 12.911654 12.743476 11.543385 10.425194 43 H 11.040868 12.198909 12.304749 11.266699 10.006842 44 H 7.076364 8.228548 8.539512 7.771674 6.543246 45 H 5.409806 6.502856 6.797639 6.086063 4.904896 46 H 6.455214 7.444988 7.325355 6.172381 4.940671 47 H 6.782780 7.941765 8.097619 7.136102 5.821978 48 H 7.837322 8.942436 8.944955 7.838063 6.554905 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611887 6.428137 7.187743 7.198975 33 H 3.166885 3.691592 4.096264 4.084707 3.606290 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037544 4.989290 5.046449 4.094398 36 H 7.308996 8.318703 9.600880 10.029839 9.215968 37 H 8.331264 9.142038 10.507928 11.150872 10.504459 38 H 10.045626 10.629552 12.012697 12.838469 12.368659 39 H 8.148540 8.190934 9.476234 10.606164 10.581247 40 H 5.904588 6.138635 7.477510 8.484023 8.322439 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921041 4.976228 4.040815 45 H 3.461033 4.488505 5.708020 6.129331 5.423660 46 H 3.319627 3.649007 4.727625 5.433284 5.217086 47 H 4.007772 4.724207 5.633686 5.956777 5.404700 48 H 2.671907 3.194778 3.927229 4.236243 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026272 4.983556 0.000000 35 H 2.828096 7.126639 4.779191 3.483164 0.000000 36 H 7.861202 8.798004 8.573838 5.229436 5.211596 37 H 9.129058 8.396047 9.261351 5.631999 6.806419 38 H 11.022553 9.126325 10.880934 7.017263 8.931436 39 H 9.437229 7.384920 9.494986 5.012483 8.081791 40 H 7.130509 6.481911 7.592209 2.756281 5.633054 41 H 3.363428 5.278302 4.255421 3.182953 4.521411 42 H 3.383810 7.965859 4.849045 6.933383 6.052599 43 H 2.132516 7.984651 4.102601 6.554029 4.562910 44 H 2.800507 5.158917 2.676935 3.644981 2.560715 45 H 4.099161 4.603029 3.783539 2.559559 3.028961 46 H 4.242058 7.415971 6.260361 2.653078 3.060131 47 H 4.428568 8.596699 6.840278 3.880968 2.513986 48 H 3.069161 7.887757 5.750829 3.754144 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744413 4.292372 4.950988 2.470143 0.000000 41 H 8.221103 8.814558 10.098922 7.350798 5.456060 42 H 11.091100 12.233122 13.909614 11.582256 9.502336 43 H 9.723648 11.145108 13.113326 11.540805 9.239045 44 H 6.055992 7.086919 9.032304 8.286606 6.107789 45 H 4.864966 5.513112 7.318622 6.655922 4.598907 46 H 5.798732 6.885342 8.468919 6.399682 4.061962 47 H 5.351617 6.963096 8.869828 7.555819 5.164767 48 H 6.691860 8.110823 9.929623 8.105709 5.719950 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479372 5.975354 4.514476 0.000000 45 H 4.571328 7.187101 6.069810 1.770076 0.000000 46 H 3.490856 6.386952 6.050414 4.763258 4.411893 47 H 4.893534 6.869831 5.982839 4.908570 4.829301 48 H 3.558064 5.131259 4.544442 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452070594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000020 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000029 0.000019 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 -0.000000162 0.000000640 0.000000226 2 9 0.000000367 0.000001112 0.000000684 3 9 -0.000000440 0.000000396 -0.000000066 4 8 -0.000000148 -0.000000086 -0.000000113 5 7 0.000000713 -0.000000088 0.000000422 6 7 0.000000771 -0.000000589 0.000000257 7 7 0.000001044 -0.000000599 0.000000432 8 7 -0.000000216 0.000000069 0.000000099 9 7 -0.000000536 -0.000002104 -0.000001232 10 6 0.000000954 -0.000000802 0.000000305 11 6 0.000001006 -0.000000103 0.000000418 12 6 0.000000483 0.000000130 0.000000379 13 6 0.000000085 0.000000331 0.000000149 14 6 -0.000000162 0.000000672 0.000000132 15 6 -0.000000713 0.000000832 -0.000000068 16 6 -0.000000132 0.000000448 0.000000153 17 6 0.000000012 0.000000305 0.000000083 18 6 -0.000000075 -0.000000053 -0.000000303 19 6 -0.000000162 -0.000001950 -0.000000732 20 6 -0.000000235 -0.000000499 -0.000000314 21 6 -0.000000122 -0.000000707 -0.000000455 22 6 -0.000000275 -0.000001025 -0.000000477 23 6 -0.000000397 -0.000001335 -0.000000832 24 6 -0.000000497 -0.000001187 -0.000000957 25 6 -0.000000506 -0.000000678 -0.000000581 26 6 -0.000000035 0.000000554 0.000000229 27 6 -0.000000169 0.000000354 0.000000006 28 6 -0.000000164 0.000000566 0.000000068 29 6 -0.000000077 0.000000959 0.000000364 30 6 0.000000162 0.000001142 0.000000546 31 6 0.000000110 0.000000997 0.000000502 32 1 0.000001031 -0.000001172 0.000000153 33 1 0.000000958 0.000000188 0.000000666 34 1 -0.000000151 -0.000000095 -0.000000149 35 1 0.000000006 0.000001069 0.000000408 36 1 -0.000000026 0.000000290 0.000000093 37 1 0.000000108 -0.000000501 -0.000000149 38 1 -0.000000005 -0.000001249 -0.000000485 39 1 -0.000000631 -0.000001404 -0.000000953 40 1 -0.000000560 -0.000000650 -0.000000555 41 1 -0.000000309 0.000000067 -0.000000157 42 1 -0.000000082 0.000001107 0.000000405 43 1 0.000000272 0.000001453 0.000000761 44 1 0.000000674 0.000000504 0.000000599 45 1 0.000000537 0.000000012 0.000000353 46 1 -0.000000808 0.000000565 -0.000000274 47 1 -0.000000808 0.000001069 -0.000000043 48 1 -0.000000687 0.000001043 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 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 0.000000280 RMS 0.000000038 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= -6.68D-11 DEPred=-3.20D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.39480719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 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 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.192791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978213 7.926413 6.673972 2 9 0 -1.988320 10.819632 2.821641 3 9 0 2.368674 9.374715 -0.053933 4 8 0 1.084351 8.418105 4.470989 5 7 0 1.125712 11.198069 5.088923 6 7 0 2.144357 10.918921 5.933752 7 7 0 2.700539 12.625073 4.565936 8 7 0 -0.492540 7.381484 6.490039 9 7 0 3.769663 4.254648 11.989603 10 6 0 3.060456 11.797914 5.581541 11 6 0 1.478446 12.214573 4.284374 12 6 0 -0.101717 10.427980 5.116298 13 6 0 -0.055011 9.191333 4.180184 14 6 0 -1.351369 8.339601 4.374187 15 6 0 -1.369587 7.118404 3.444110 16 6 0 -1.478644 7.879724 5.803595 17 6 0 -2.193970 7.228416 8.034293 18 6 0 -0.874672 7.012492 7.765513 19 6 0 2.985530 4.722326 11.278236 20 6 0 0.120903 6.429463 8.682173 21 6 0 -0.114490 6.371048 10.060124 22 6 0 0.818262 5.809754 10.914033 23 6 0 2.013895 5.301551 10.396983 24 6 0 2.264332 5.361446 9.023460 25 6 0 1.322310 5.921917 8.177768 26 6 0 0.070365 9.649150 2.730453 27 6 0 1.179525 9.294244 1.966886 28 6 0 1.284283 9.733447 0.659010 29 6 0 0.321840 10.524099 0.058198 30 6 0 -0.789953 10.885383 0.808474 31 6 0 -0.892053 10.445709 2.114866 32 1 0 4.019570 11.849413 6.077694 33 1 0 0.822169 12.620271 3.528123 34 1 0 0.911350 7.972159 5.323308 35 1 0 -2.207666 8.975397 4.141066 36 1 0 -2.744248 7.002552 8.934885 37 1 0 -1.027550 6.781788 10.475312 38 1 0 0.628944 5.770593 11.980285 39 1 0 3.191519 4.967175 8.624180 40 1 0 1.510963 5.962937 7.112294 41 1 0 1.954242 8.676494 2.399700 42 1 0 0.442364 10.846420 -0.968790 43 1 0 -1.578161 11.502500 0.394381 44 1 0 -0.929890 11.080883 4.842124 45 1 0 -0.239439 10.104754 6.147352 46 1 0 -0.487790 6.499159 3.616969 47 1 0 -2.260864 6.514999 3.627506 48 1 0 -1.377773 7.428478 2.397896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918440 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647507 4.234263 4.799948 0.000000 5 N 5.482546 3.870526 5.596296 2.848114 0.000000 6 N 5.978607 5.174370 6.187670 3.085023 1.352515 7 N 7.666123 5.318607 5.658458 4.507733 2.188592 8 N 2.551342 5.245508 7.415057 2.763644 4.375863 9 N 9.341928 12.661157 13.161482 9.004156 10.140067 10 C 7.255856 5.836456 6.173250 4.069573 2.084640 11 C 6.630257 4.012968 5.261008 3.821427 1.343503 12 C 4.118060 2.996350 5.826103 2.421317 1.449264 13 C 4.045258 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994438 5.875238 2.438906 3.849365 15 C 3.697643 3.803864 5.594804 2.960661 5.057231 16 C 1.734487 4.218397 7.165715 2.938475 4.278415 17 C 1.718345 6.333314 9.531197 4.985969 5.954296 18 C 2.539999 6.338485 8.788806 4.082574 5.355812 19 C 8.187285 11.551204 12.265532 7.975705 9.148867 20 C 3.984752 7.620251 9.489284 4.755733 6.054807 21 C 4.699584 8.700389 10.838924 6.071746 7.039253 22 C 6.072197 9.922831 11.636537 6.956085 7.941056 23 C 6.758095 10.190816 11.222218 6.759761 7.983313 24 C 6.291537 9.291900 9.925537 5.608968 7.130443 25 C 4.977338 7.977215 8.987635 4.475242 6.116975 26 C 5.273802 2.369921 3.620821 2.360742 3.012521 27 C 6.427629 3.618378 2.346115 2.654658 3.657124 28 C 7.590389 4.070221 1.346432 4.037484 4.668445 29 C 7.836248 3.613973 2.350146 4.948672 5.138933 30 C 6.924453 2.343768 3.605938 4.797342 4.699977 31 C 5.611093 1.356890 4.059933 3.683567 3.671844 32 H 8.044528 6.910649 6.815161 4.792795 3.126712 33 H 6.809668 3.411784 5.075079 4.314619 2.133282 34 H 4.117656 4.772266 5.745056 0.977366 3.241509 35 H 2.847758 2.278200 6.220960 3.355115 4.117051 36 H 2.453565 7.246604 10.609805 6.048829 6.882614 37 H 4.423283 8.706660 11.363212 6.571876 7.290628 38 H 6.768758 10.780705 12.682221 7.975352 8.786077 39 H 7.115194 9.734035 9.767964 5.796384 7.455846 40 H 4.919356 7.364928 7.983151 3.631301 5.625750 41 H 6.569714 4.507202 2.584488 2.261352 3.778455 42 H 8.867841 4.502923 2.591051 5.991665 6.106267 43 H 7.360830 2.554630 4.506213 5.763783 5.426079 44 H 4.183536 2.295839 6.145153 3.359359 2.073677 45 H 3.538839 3.824916 6.766915 2.721654 2.044321 46 H 4.193391 4.642265 5.468430 2.623610 5.181678 47 H 3.433313 4.387888 6.569900 3.940018 5.961189 48 H 4.592839 3.471636 4.882127 3.367362 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447036 6.433750 0.000000 9 N 9.150272 11.239122 7.628151 0.000000 10 C 1.317543 1.358377 5.740557 9.923058 0.000000 11 C 2.200591 1.319583 5.666435 11.312853 2.087823 12 C 2.440102 3.603158 3.364676 10.016982 3.477428 13 C 3.301027 4.419551 2.966886 9.999301 4.296999 14 C 4.615758 5.900846 2.476368 10.045216 5.734268 15 C 5.743696 6.938863 3.180583 10.374895 6.789087 16 C 4.730728 6.443268 1.300710 8.885527 6.000412 17 C 6.070681 8.069053 2.302828 7.749367 7.382770 18 C 5.265935 7.383799 1.381671 6.857002 6.569264 19 C 8.226108 10.372541 6.488060 1.157424 9.084156 20 C 5.639451 7.872960 2.467410 5.383527 6.861133 21 C 6.543125 8.787680 3.729533 4.825835 7.719382 22 C 7.257087 9.502099 4.874450 3.505135 8.325921 23 C 7.175813 9.386510 5.086507 2.591364 8.153925 24 C 6.359734 8.533468 4.254307 3.505570 7.342257 25 C 5.539080 7.738032 2.876186 4.826946 6.654989 26 C 4.021801 4.375263 4.426471 11.336547 4.656880 27 C 4.393916 4.490319 5.187809 11.513522 4.782467 28 C 5.474301 5.062741 6.533737 12.828744 5.625666 29 C 6.164380 5.512894 7.204708 13.912294 6.295232 30 C 5.905910 5.415587 6.681761 13.775862 6.200043 31 C 4.901796 4.864575 5.356418 12.552739 5.428501 32 H 2.098323 2.151024 6.363297 9.627750 1.081073 33 H 3.229524 2.146008 6.160056 12.258385 3.146860 34 H 3.252131 5.042263 1.918610 8.150419 4.395650 35 H 5.092259 6.131160 3.316607 10.936794 6.147737 36 H 6.945732 8.963602 3.345303 7.701514 8.242269 37 H 6.913944 9.108422 4.065498 5.629632 8.113095 38 H 8.084696 10.307665 5.830566 3.487448 9.120568 39 H 6.615000 8.680657 4.894460 3.488269 7.478892 40 H 5.133413 7.230705 2.532490 5.639868 6.228249 41 H 4.189767 4.565174 4.939096 10.715163 4.592503 42 H 7.109650 6.236677 8.277315 14.914500 7.118046 43 H 6.699428 6.080240 7.437633 14.682635 6.964960 44 H 3.266324 3.954847 4.073383 10.943935 4.121132 45 H 2.528038 4.182864 2.756391 9.188500 3.751832 46 H 5.641806 6.970854 3.005503 9.657366 6.672810 47 H 6.642234 7.926485 3.474459 10.554673 7.748799 48 H 6.090227 6.952526 4.187060 11.338877 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799096 2.544344 1.563211 0.000000 15 C 5.898158 3.918801 2.562606 1.535154 0.000000 16 C 5.462905 2.976897 2.526363 1.506948 2.481667 17 C 7.239496 4.809307 4.825178 3.916769 4.664921 18 C 6.687088 4.391055 4.274784 3.672812 4.350940 19 C 10.359497 8.947349 8.921841 8.919599 9.278026 20 C 7.392635 5.362197 5.284579 4.937099 5.489400 21 C 8.369201 6.395333 6.521598 6.142878 6.775357 22 C 9.241749 7.469143 7.585671 7.340096 7.892972 23 C 9.243407 7.657788 7.619670 7.538489 7.943006 24 C 8.369105 6.821574 6.595811 6.599882 6.886322 25 C 7.401379 5.630724 5.344789 5.240322 5.575429 26 C 3.313420 2.515639 1.525462 2.537342 2.997906 27 C 3.740110 3.584094 2.536407 3.621031 3.662574 28 C 4.397379 4.719193 3.806082 4.763612 4.651693 29 C 4.696382 5.076713 4.348454 5.118537 5.091569 30 C 4.358241 4.386369 3.844265 4.417069 4.633862 31 C 3.668094 3.103795 2.557271 3.122690 3.614676 32 H 3.131557 4.464275 5.221890 6.638350 7.639451 33 H 1.080373 2.860420 3.598923 4.874857 5.922955 34 H 4.404437 2.664623 1.930537 2.481076 3.076192 35 H 4.909197 2.737900 2.163811 1.091708 2.153264 36 H 8.162326 5.770453 5.884721 4.952552 5.661424 37 H 8.609465 6.547588 6.810314 6.305185 7.047560 38 H 10.073409 8.327030 8.544637 8.268867 8.870006 39 H 8.619357 7.278120 6.937764 7.076265 7.229426 40 H 6.861570 5.149888 4.633799 4.619384 4.805024 41 H 4.036878 3.830741 2.733548 3.865121 3.816580 42 H 5.526394 6.123676 5.431264 6.168389 6.054333 43 H 4.998194 5.062705 4.689753 5.088637 5.344591 44 H 2.719636 1.089644 2.184943 2.812692 4.224810 45 H 3.297446 1.089273 2.176718 2.737931 4.183664 46 H 6.080910 4.222875 2.784297 2.169418 1.091289 47 H 6.848289 4.710609 3.511980 2.171149 1.091836 48 H 5.884173 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226103 0.000000 21 C 4.717527 3.027095 2.500913 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320128 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761674 10.287680 6.766971 27 C 4.877199 7.243034 6.561265 10.529260 7.377176 28 C 6.126728 8.530429 7.909934 11.864802 8.754478 29 C 6.576020 8.989378 8.553696 12.909107 9.548788 30 C 5.870222 8.219314 7.962842 12.722164 9.092855 31 C 4.531566 6.861893 6.611890 11.478680 7.764395 32 H 6.787039 7.986862 7.085064 8.883143 7.166503 33 H 5.739712 7.646880 7.230625 11.274835 8.085920 34 H 2.439527 4.188748 3.174146 7.093998 3.779774 35 H 2.120371 4.267241 4.332030 9.797810 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742004 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673057 3.401435 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784774 4.022194 2.686915 4.590047 2.148123 41 H 4.899597 7.145155 6.289961 9.773812 6.919519 42 H 7.639159 10.054636 9.629207 13.927019 10.618565 43 H 6.511068 8.775835 8.659599 13.610890 9.864584 44 H 3.387178 5.160363 5.010095 9.858260 6.122568 45 H 2.569933 3.956521 3.547401 8.105364 4.479166 46 H 2.769311 4.791201 4.198047 8.597447 5.102122 47 H 2.685090 4.464663 4.392281 9.448386 5.588362 48 H 3.436944 5.698699 5.407167 10.257782 6.537292 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031451 9.070352 9.025220 7.924635 6.718100 27 C 8.701727 9.608518 9.365058 8.151009 7.068807 28 C 10.081827 10.989906 10.723905 9.488884 8.429764 29 C 10.838669 11.845701 11.705918 10.526262 9.386609 30 C 10.316419 11.422376 11.444660 10.359949 9.132586 31 C 8.962957 10.091709 10.173512 9.140086 7.882060 32 H 7.934903 8.373531 8.096510 7.338400 6.842567 33 H 9.088298 10.046633 10.107676 9.217869 8.169289 34 H 5.104247 5.995070 5.838658 4.726258 3.538406 35 H 6.797004 8.065396 8.393760 7.543022 6.170853 36 H 2.929264 4.246325 5.260329 5.271334 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140540 1.082823 41 H 8.262980 9.055525 8.680457 7.413495 6.432193 42 H 11.915368 12.911653 12.743472 11.543378 10.425188 43 H 11.040867 12.198905 12.304743 11.266691 10.006835 44 H 7.076365 8.228542 8.539496 7.771653 6.543229 45 H 5.409802 6.502846 6.797620 6.086037 4.904872 46 H 6.455231 7.445011 7.325386 6.172416 4.940704 47 H 6.782789 7.941780 8.097644 7.136135 5.822007 48 H 7.837332 8.942450 8.944977 7.838090 6.554928 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625068 5.611905 6.428159 7.187767 7.198996 33 H 3.166867 3.691560 4.096231 4.084684 3.606282 34 H 3.200383 3.617374 4.999688 5.880587 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094401 36 H 7.309001 8.318705 9.600882 10.029843 9.215975 37 H 8.331267 9.142042 10.507932 11.150875 10.504461 38 H 10.045625 10.629554 12.012699 12.838469 12.368658 39 H 8.148527 8.190922 9.476224 10.606154 10.581236 40 H 5.904576 6.138623 7.477500 8.484014 8.322430 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740351 3.988572 4.921035 4.976222 4.040809 45 H 3.461033 4.488506 5.708020 6.129330 5.423658 46 H 3.319622 3.649002 4.727619 5.433277 5.217078 47 H 4.007772 4.724208 5.633688 5.956777 5.404699 48 H 2.671906 3.194782 3.927232 4.236242 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465170 0.000000 33 H 3.108790 4.161478 0.000000 34 H 4.434502 5.026253 4.983532 0.000000 35 H 2.828098 7.126637 4.779195 3.483165 0.000000 36 H 7.861209 8.798001 8.573866 5.229438 5.211596 37 H 9.129060 8.396027 9.261360 5.632004 6.806414 38 H 11.022551 9.126279 10.880922 7.017263 8.931432 39 H 9.437217 7.384812 9.494919 5.012470 8.081791 40 H 7.130499 6.481829 7.592155 2.756262 5.633055 41 H 3.363428 5.278317 4.255385 3.182954 4.521413 42 H 3.383810 7.965885 4.849023 6.933384 6.052604 43 H 2.132516 7.984672 4.102601 6.554029 4.562913 44 H 2.800503 5.158916 2.676943 3.644978 2.560716 45 H 4.099158 4.603025 3.783543 2.559557 3.028951 46 H 4.242051 7.415974 6.260343 2.653095 3.060131 47 H 4.428566 8.596699 6.840272 3.880980 2.513987 48 H 3.069155 7.887768 5.750815 3.754158 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317047 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282725 4.951772 4.298338 0.000000 40 H 4.744413 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814562 10.098925 7.350786 5.456046 42 H 11.091104 12.233125 13.909614 11.582247 9.502328 43 H 9.723657 11.145110 13.113323 11.540794 9.239038 44 H 6.056019 7.086929 9.032302 8.286578 6.107766 45 H 4.864983 5.513117 7.318616 6.655890 4.598878 46 H 5.798726 6.885353 8.468940 6.399722 4.062000 47 H 5.351602 6.963095 8.869839 7.555858 5.164805 48 H 6.691852 8.110826 9.929635 8.105741 5.719978 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479368 5.975347 4.514470 0.000000 45 H 4.571331 7.187099 6.069806 1.770076 0.000000 46 H 3.490854 6.386944 6.050406 4.763261 4.411897 47 H 4.893536 6.869831 5.982838 4.908573 4.829299 48 H 3.558072 5.131258 4.544435 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724523 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4457734036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000025 -0.000010 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3136 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000122 0.000000778 0.000000307 2 9 0.000000359 0.000001130 0.000000686 3 9 -0.000000372 0.000000382 -0.000000113 4 8 -0.000000174 -0.000000094 -0.000000068 5 7 0.000000771 -0.000000037 0.000000221 6 7 0.000000817 -0.000000714 0.000000247 7 7 0.000000914 -0.000000452 0.000000340 8 7 -0.000000212 0.000000042 -0.000000168 9 7 -0.000000467 -0.000002184 -0.000001156 10 6 0.000000961 -0.000000878 0.000000338 11 6 0.000000972 -0.000000085 0.000000592 12 6 0.000000410 0.000000090 0.000000378 13 6 0.000000123 0.000000359 0.000000162 14 6 -0.000000209 0.000000575 0.000000200 15 6 -0.000000639 0.000000912 -0.000000041 16 6 -0.000000270 0.000000548 -0.000000058 17 6 -0.000000137 0.000000346 0.000000086 18 6 -0.000000214 -0.000000122 0.000000005 19 6 -0.000000469 -0.000001745 -0.000001045 20 6 -0.000000207 -0.000000496 -0.000000343 21 6 -0.000000056 -0.000000688 -0.000000279 22 6 -0.000000072 -0.000001121 -0.000000549 23 6 -0.000000402 -0.000001352 -0.000000761 24 6 -0.000000503 -0.000001215 -0.000000744 25 6 -0.000000358 -0.000000797 -0.000000568 26 6 -0.000000044 0.000000581 0.000000235 27 6 -0.000000179 0.000000395 0.000000031 28 6 -0.000000238 0.000000572 0.000000163 29 6 -0.000000078 0.000000972 0.000000327 30 6 0.000000143 0.000001146 0.000000547 31 6 0.000000216 0.000000904 0.000000500 32 1 0.000001068 -0.000001164 0.000000162 33 1 0.000001000 0.000000170 0.000000726 34 1 -0.000000167 -0.000000110 -0.000000211 35 1 -0.000000015 0.000000982 0.000000385 36 1 -0.000000020 0.000000289 0.000000095 37 1 0.000000097 -0.000000479 -0.000000134 38 1 -0.000000022 -0.000001222 -0.000000540 39 1 -0.000000676 -0.000001417 -0.000000972 40 1 -0.000000552 -0.000000659 -0.000000601 41 1 -0.000000327 0.000000092 -0.000000174 42 1 -0.000000093 0.000001105 0.000000398 43 1 0.000000255 0.000001443 0.000000747 44 1 0.000000676 0.000000473 0.000000602 45 1 0.000000541 0.000000075 0.000000350 46 1 -0.000000805 0.000000561 -0.000000263 47 1 -0.000000790 0.000001078 -0.000000053 48 1 -0.000000679 0.000001032 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 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 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.91D-11 DEPred=-1.19D-11 R=-4.12D+00 Trust test=-4.12D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.15130789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 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0.01501 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000038 0.000004 NO Predicted change in Energy=-2.430938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978194 7.926464 6.673991 2 9 0 -1.988322 10.819612 2.821629 3 9 0 2.368695 9.374723 -0.053922 4 8 0 1.084361 8.418116 4.470998 5 7 0 1.125693 11.198092 5.088914 6 7 0 2.144350 10.918954 5.933733 7 7 0 2.700488 12.625132 4.565930 8 7 0 -0.492536 7.381476 6.490039 9 7 0 3.769639 4.254571 11.989586 10 6 0 3.060430 11.797968 5.581523 11 6 0 1.478401 12.214613 4.284374 12 6 0 -0.101724 10.427985 5.116295 13 6 0 -0.055005 9.191336 4.180186 14 6 0 -1.351357 8.339595 4.374188 15 6 0 -1.369561 7.118391 3.444120 16 6 0 -1.478635 7.879731 5.803599 17 6 0 -2.193955 7.228464 8.034312 18 6 0 -0.874664 7.012505 7.765521 19 6 0 2.985512 4.722266 11.278223 20 6 0 0.120906 6.429460 8.682176 21 6 0 -0.114469 6.371076 10.060132 22 6 0 0.818277 5.809765 10.914036 23 6 0 2.013884 5.301511 10.396976 24 6 0 2.264303 5.361374 9.023449 25 6 0 1.322287 5.921865 8.177761 26 6 0 0.070373 9.649148 2.730454 27 6 0 1.179540 9.294250 1.966893 28 6 0 1.284298 9.733447 0.659015 29 6 0 0.321850 10.524086 0.058195 30 6 0 -0.789950 10.885363 0.808466 31 6 0 -0.892050 10.445694 2.114859 32 1 0 4.019547 11.849480 6.077669 33 1 0 0.822111 12.620307 3.528133 34 1 0 0.911358 7.972164 5.323313 35 1 0 -2.207658 8.975383 4.141057 36 1 0 -2.744230 7.002621 8.934910 37 1 0 -1.027508 6.781855 10.475327 38 1 0 0.628974 5.770628 11.980291 39 1 0 3.191469 4.967063 8.624160 40 1 0 1.510924 5.962860 7.112284 41 1 0 1.954262 8.676509 2.399712 42 1 0 0.442375 10.846404 -0.968794 43 1 0 -1.578162 11.502471 0.394366 44 1 0 -0.929906 11.080876 4.842120 45 1 0 -0.239441 10.104762 6.147351 46 1 0 -0.487761 6.499153 3.616990 47 1 0 -2.260835 6.514982 3.627514 48 1 0 -1.377741 7.428457 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918418 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647500 4.234263 4.799949 0.000000 5 N 5.482509 3.870519 5.596293 2.848121 0.000000 6 N 5.978581 5.174363 6.187648 3.085021 1.352516 7 N 7.666083 5.318593 5.658470 4.507756 2.188592 8 N 2.551342 5.245511 7.415059 2.763649 4.375886 9 N 9.341927 12.661173 13.161484 9.004165 10.140128 10 C 7.255826 5.836446 6.173237 4.069584 2.084640 11 C 6.630213 4.012957 5.261027 3.821450 1.343503 12 C 4.118022 2.996350 5.826103 2.421318 1.449264 13 C 4.045244 2.869612 4.882174 1.407336 2.499381 14 C 2.847168 2.994436 5.875240 2.438906 3.849366 15 C 3.697668 3.803865 5.594809 2.960659 5.057232 16 C 1.734486 4.218391 7.165717 2.938475 4.278413 17 C 1.718345 6.333299 9.531197 4.985963 5.954274 18 C 2.539999 6.338482 8.788807 4.082573 5.355818 19 C 8.187285 11.551218 12.265534 7.975713 9.148923 20 C 3.984752 7.620255 9.489286 4.755736 6.054831 21 C 4.699586 8.700386 10.838915 6.071737 7.039254 22 C 6.072198 9.922833 11.636530 6.956079 7.941072 23 C 6.758094 10.190827 11.222219 6.759767 7.983362 24 C 6.291535 9.291918 9.925549 5.608987 7.130517 25 C 4.977337 7.977230 8.987647 4.475262 6.117042 26 C 5.273792 2.369921 3.620821 2.360742 3.012517 27 C 6.427625 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037485 4.668441 29 C 7.836241 3.613972 2.350146 4.948673 5.138928 30 C 6.924441 2.343768 3.605938 4.797342 4.699971 31 C 5.611078 1.356890 4.059933 3.683567 3.671838 32 H 8.044503 6.910638 6.815140 4.792803 3.126712 33 H 6.809618 3.411771 5.075121 4.314646 2.133282 34 H 4.117649 4.772266 5.745055 0.977366 3.241527 35 H 2.847755 2.278196 6.220959 3.355115 4.117049 36 H 2.453565 7.246586 10.609806 6.048822 6.882584 37 H 4.423287 8.706648 11.363197 6.571857 7.290601 38 H 6.768760 10.780703 12.682208 7.975340 8.786078 39 H 7.115192 9.734060 9.767985 5.796415 7.455945 40 H 4.919352 7.364949 7.983175 3.631340 5.625841 41 H 6.569714 4.507202 2.584488 2.261354 3.778454 42 H 8.867834 4.502923 2.591051 5.991666 6.106262 43 H 7.360815 2.554630 4.506213 5.763784 5.426072 44 H 4.183485 2.295841 6.145157 3.359359 2.073677 45 H 3.538800 3.824921 6.766913 2.721651 2.044321 46 H 4.193414 4.642267 5.468440 2.623608 5.181681 47 H 3.433352 4.387887 6.569904 3.940016 5.961190 48 H 4.592861 3.471639 4.882130 3.367357 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447066 6.433780 0.000000 9 N 9.150351 11.239219 7.628151 0.000000 10 C 1.317543 1.358377 5.740590 9.923159 0.000000 11 C 2.200591 1.319582 5.666459 11.312927 2.087823 12 C 2.440103 3.603158 3.364688 10.017016 3.477428 13 C 3.301023 4.419559 2.966892 9.999313 4.297001 14 C 4.615760 5.900851 2.476367 10.045213 5.734272 15 C 5.743694 6.938873 3.180568 10.374865 6.789091 16 C 4.730733 6.443270 1.300711 8.885527 6.000418 17 C 6.070670 8.069032 2.302828 7.749367 7.382757 18 C 5.265951 7.383812 1.381671 6.857002 6.569282 19 C 8.226182 10.372628 6.488060 1.157424 9.084248 20 C 5.639488 7.872997 2.467409 5.383526 6.861176 21 C 6.543136 8.787688 3.729532 4.825835 7.719396 22 C 7.257115 9.502126 4.874449 3.505135 8.325955 23 C 7.175878 9.386583 5.086506 2.591364 8.154005 24 C 6.359829 8.533575 4.254308 3.505570 7.342371 25 C 5.539166 7.738124 2.876187 4.826946 6.655087 26 C 4.021788 4.375267 4.426475 11.336558 4.656873 27 C 4.393898 4.490329 5.187812 11.513529 4.782459 28 C 5.474281 5.062748 6.533739 12.828750 5.625653 29 C 6.164362 5.512893 7.204709 13.912302 6.295216 30 C 5.905896 5.415579 6.681763 13.775874 6.200029 31 C 4.901785 4.864569 5.356421 12.552752 5.428490 32 H 2.098323 2.151024 6.363332 9.627869 1.081073 33 H 3.229524 2.146008 6.160075 12.258451 3.146860 34 H 3.252146 5.042294 1.918614 8.150427 4.395676 35 H 5.092261 6.131157 3.316609 10.936797 6.147738 36 H 6.945714 8.963569 3.345303 7.701514 8.242247 37 H 6.913924 9.108393 4.065496 5.629633 8.113072 38 H 8.084707 10.307674 5.830565 3.487448 9.120583 39 H 6.615124 8.680801 4.894461 3.488268 7.479042 40 H 5.133525 7.230826 2.532492 5.639868 6.228377 41 H 4.189749 4.565192 4.939100 10.715167 4.592498 42 H 7.109631 6.236675 8.277317 14.914508 7.118029 43 H 6.699415 6.080227 7.437635 14.682648 6.964945 44 H 3.266326 3.954842 4.073388 10.943967 4.121131 45 H 2.528042 4.182863 2.756407 9.188534 3.751834 46 H 5.641803 6.970871 3.005483 9.657327 6.672818 47 H 6.642234 7.926493 3.474442 10.554635 7.748804 48 H 6.090220 6.952534 4.187047 11.338846 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391518 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898168 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976890 2.526361 1.506948 2.481668 17 C 7.239469 4.809281 4.825169 3.916770 4.664933 18 C 6.687094 4.391052 4.274783 3.672811 4.350935 19 C 10.359564 8.947380 8.921853 8.919597 9.277998 20 C 7.392662 5.362208 5.284583 4.937098 5.489385 21 C 8.369202 6.395326 6.521592 6.142875 6.775349 22 C 9.241767 7.469147 7.585669 7.340093 7.892958 23 C 9.243463 7.657815 7.619679 7.538486 7.942982 24 C 8.369190 6.821618 6.595831 6.599880 6.886290 25 C 7.401453 5.630764 5.344809 5.240321 5.575400 26 C 3.313430 2.515639 1.525462 2.537343 2.997909 27 C 3.740128 3.584094 2.536407 3.621033 3.662578 28 C 4.397395 4.719193 3.806082 4.763613 4.651698 29 C 4.696390 5.076714 4.348454 5.118537 5.091573 30 C 4.358240 4.386370 3.844265 4.417068 4.633864 31 C 3.668093 3.103795 2.557271 3.122689 3.614678 32 H 3.131557 4.464276 5.221890 6.638354 7.639454 33 H 1.080373 2.860420 3.598937 4.874860 5.922968 34 H 4.404464 2.664629 1.930538 2.481073 3.076180 35 H 4.909193 2.737901 2.163812 1.091708 2.153264 36 H 8.162289 5.770423 5.884710 4.952553 5.661440 37 H 8.609433 6.547562 6.810298 6.305182 7.047562 38 H 10.073411 8.327025 8.544630 8.268864 8.869996 39 H 8.619473 7.278180 6.937793 7.076263 7.229386 40 H 6.861672 5.149947 4.633831 4.619383 4.804985 41 H 4.036901 3.830740 2.733548 3.865124 3.816584 42 H 5.526402 6.123677 5.431264 6.168389 6.054337 43 H 4.998188 5.062707 4.689753 5.088635 5.344592 44 H 2.719629 1.089644 2.184942 2.812686 4.224806 45 H 3.297443 1.089273 2.176718 2.737933 4.183663 46 H 6.080927 4.222874 2.784298 2.169418 1.091289 47 H 6.848295 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598336 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763208 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254422 5.761673 10.287689 6.766974 27 C 4.877200 7.243032 6.561265 10.529266 7.377178 28 C 6.126729 8.530427 7.909934 11.864807 8.754480 29 C 6.576019 8.989373 8.553696 12.909115 9.548790 30 C 5.870219 8.219306 7.962840 12.722173 9.092857 31 C 4.531562 6.861883 6.611888 11.478691 7.764397 32 H 6.787048 7.986854 7.085088 8.883252 7.166553 33 H 5.739707 7.646847 7.230625 11.274894 8.085940 34 H 2.439525 4.188743 3.174145 7.094005 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597050 2.932813 37 H 4.820154 2.742009 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184583 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148122 41 H 4.899600 7.145155 6.289963 9.773816 6.919522 42 H 7.639158 10.054632 9.629206 13.927025 10.618566 43 H 6.511064 8.775825 8.659597 13.610901 9.864586 44 H 3.387163 5.160328 5.010086 9.858288 6.122573 45 H 2.569928 3.956493 3.547398 8.105395 4.479178 46 H 2.769311 4.791213 4.198039 8.597409 5.102102 47 H 2.685093 4.464683 4.392277 9.448351 5.588346 48 H 3.436944 5.698709 5.407163 10.257754 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031444 9.070349 9.025228 7.924652 6.718116 27 C 8.701720 9.608513 9.365062 8.151024 7.068822 28 C 10.081819 10.989900 10.723909 9.488897 8.429777 29 C 10.838663 11.845697 11.705924 10.526276 9.386622 30 C 10.316414 11.422375 11.444667 10.359964 9.132600 31 C 8.962952 10.091708 10.173521 9.140103 7.882075 32 H 7.934923 8.373574 8.096604 7.338530 6.842677 33 H 9.088293 10.046644 10.107724 9.217945 8.169354 34 H 5.104239 5.995066 5.838664 4.726276 3.538427 35 H 6.797007 8.065399 8.393763 7.543025 6.170856 36 H 2.929269 4.246328 5.260329 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055518 8.680461 7.413510 6.432209 42 H 11.915361 12.911649 12.743476 11.543391 10.425200 43 H 11.040862 12.198905 12.304751 11.266706 10.006848 44 H 7.076355 8.228543 8.539519 7.771691 6.543261 45 H 5.409795 6.502850 6.797647 6.086082 4.904915 46 H 6.455217 7.444990 7.325352 6.172373 4.940665 47 H 6.782785 7.941767 8.097614 7.136091 5.821967 48 H 7.837324 8.942436 8.944952 7.838058 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428140 7.187746 7.198978 33 H 3.166889 3.691596 4.096268 4.084711 3.606294 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094397 36 H 7.308992 8.318702 9.600879 10.029837 9.215964 37 H 8.331252 9.142026 10.507917 11.150860 10.504448 38 H 10.045618 10.629543 12.012688 12.838460 12.368652 39 H 8.148553 8.190947 9.476246 10.606176 10.581259 40 H 5.904603 6.138650 7.477524 8.484035 8.322451 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649011 4.727628 5.433284 5.217084 47 H 4.007773 4.724212 5.633691 5.956779 5.404699 48 H 2.671908 3.194783 3.927234 4.236245 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026278 4.983560 0.000000 35 H 2.828094 7.126638 4.779188 3.483164 0.000000 36 H 7.861197 8.797985 8.573821 5.229433 5.211595 37 H 9.129046 8.396010 9.261323 5.631987 6.806415 38 H 11.022545 9.126301 10.880918 7.017254 8.931434 39 H 9.437241 7.384984 9.495024 5.012497 8.081795 40 H 7.130522 6.481968 7.592246 2.756302 5.633057 41 H 3.363428 5.278306 4.255425 3.182954 4.521413 42 H 3.383810 7.965861 4.849049 6.933384 6.052600 43 H 2.132515 7.984653 4.102604 6.554029 4.562908 44 H 2.800507 5.158916 2.676933 3.644982 2.560711 45 H 4.099161 4.603028 3.783538 2.559560 3.028958 46 H 4.242055 7.415980 6.260366 2.653080 3.060131 47 H 4.428566 8.596704 6.840279 3.880969 2.513987 48 H 3.069158 7.887764 5.750832 3.754146 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708573 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814546 10.098912 7.350811 5.456077 42 H 11.091098 12.233111 13.909605 11.582268 9.502348 43 H 9.723644 11.145098 13.113319 11.540816 9.239056 44 H 6.055977 7.086898 9.032293 8.286632 6.107813 45 H 4.864950 5.513088 7.318610 6.655950 4.598938 46 H 5.798742 6.885349 8.468923 6.399671 4.061949 47 H 5.351628 6.963107 8.869834 7.555802 5.164749 48 H 6.691866 8.110827 9.929624 8.105702 5.719942 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490862 6.386952 6.050410 4.763257 4.411893 47 H 4.893540 6.869833 5.982837 4.908567 4.829300 48 H 3.558072 5.131261 4.544439 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724519 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449961904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3513 3435. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000078 0.000000725 0.000000293 2 9 0.000000334 0.000001173 0.000000669 3 9 -0.000000405 0.000000386 -0.000000085 4 8 -0.000000122 0.000000015 -0.000000177 5 7 0.000000626 -0.000000349 0.000000525 6 7 0.000000706 -0.000000511 0.000000181 7 7 0.000001293 -0.000000561 0.000000606 8 7 -0.000000178 0.000000075 -0.000000179 9 7 -0.000000466 -0.000002139 -0.000001162 10 6 0.000000987 -0.000000727 0.000000089 11 6 0.000000898 -0.000000189 0.000000509 12 6 0.000000609 0.000000293 0.000000374 13 6 -0.000000039 0.000000284 0.000000170 14 6 -0.000000167 0.000000746 0.000000155 15 6 -0.000000700 0.000000830 -0.000000031 16 6 -0.000000068 0.000000402 0.000000196 17 6 -0.000000056 0.000000238 0.000000031 18 6 -0.000000188 -0.000000019 -0.000000074 19 6 -0.000000408 -0.000001819 -0.000000982 20 6 -0.000000232 -0.000000518 -0.000000373 21 6 -0.000000083 -0.000000676 -0.000000324 22 6 -0.000000191 -0.000001103 -0.000000541 23 6 -0.000000316 -0.000001369 -0.000000781 24 6 -0.000000490 -0.000001183 -0.000000792 25 6 -0.000000472 -0.000000760 -0.000000576 26 6 0.000000080 0.000000551 0.000000222 27 6 -0.000000212 0.000000363 0.000000065 28 6 -0.000000240 0.000000578 0.000000075 29 6 -0.000000022 0.000000951 0.000000368 30 6 0.000000108 0.000001148 0.000000562 31 6 0.000000152 0.000000954 0.000000458 32 1 0.000000998 -0.000001197 0.000000139 33 1 0.000000909 0.000000245 0.000000599 34 1 -0.000000195 -0.000000167 -0.000000120 35 1 -0.000000013 0.000000968 0.000000384 36 1 -0.000000040 0.000000279 0.000000099 37 1 0.000000077 -0.000000495 -0.000000151 38 1 -0.000000035 -0.000001250 -0.000000516 39 1 -0.000000651 -0.000001366 -0.000000965 40 1 -0.000000531 -0.000000613 -0.000000603 41 1 -0.000000313 0.000000061 -0.000000158 42 1 -0.000000083 0.000001106 0.000000395 43 1 0.000000267 0.000001458 0.000000755 44 1 0.000000662 0.000000479 0.000000616 45 1 0.000000545 0.000000019 0.000000340 46 1 -0.000000785 0.000000565 -0.000000249 47 1 -0.000000791 0.000001079 -0.000000046 48 1 -0.000000681 0.000001039 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 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 0.000000179 RMS 0.000000039 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= -4.55D-13 DEPred=-2.43D-11 R= 1.87D-02 Trust test= 1.87D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.66614261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09404 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 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0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00000 -0.00000 3.11343 D3 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27260 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 -0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 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Maximum Force 0.000000 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=-7.421129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978204 7.926438 6.673982 2 9 0 -1.988321 10.819622 2.821635 3 9 0 2.368685 9.374718 -0.053927 4 8 0 1.084356 8.418111 4.470994 5 7 0 1.125703 11.198081 5.088917 6 7 0 2.144356 10.918938 5.933737 7 7 0 2.700512 12.625105 4.565928 8 7 0 -0.492538 7.381481 6.490040 9 7 0 3.769649 4.254608 11.989595 10 6 0 3.060445 11.797942 5.581525 11 6 0 1.478422 12.214595 4.284373 12 6 0 -0.101719 10.427983 5.116297 13 6 0 -0.055008 9.191335 4.180186 14 6 0 -1.351363 8.339599 4.374189 15 6 0 -1.369575 7.118399 3.444116 16 6 0 -1.478639 7.879728 5.803598 17 6 0 -2.193963 7.228439 8.034302 18 6 0 -0.874668 7.012498 7.765517 19 6 0 2.985519 4.722295 11.278230 20 6 0 0.120904 6.429461 8.682175 21 6 0 -0.114482 6.371058 10.060128 22 6 0 0.818266 5.809754 10.914035 23 6 0 2.013888 5.301530 10.396980 24 6 0 2.264319 5.361414 9.023456 25 6 0 1.322300 5.921895 8.177766 26 6 0 0.070370 9.649149 2.730454 27 6 0 1.179533 9.294247 1.966890 28 6 0 1.284291 9.733446 0.659013 29 6 0 0.321845 10.524092 0.058197 30 6 0 -0.789951 10.885372 0.808470 31 6 0 -0.892051 10.445701 2.114863 32 1 0 4.019561 11.849447 6.077672 33 1 0 0.822136 12.620292 3.528129 34 1 0 0.911354 7.972161 5.323311 35 1 0 -2.207661 8.975391 4.141063 36 1 0 -2.744240 7.002585 8.934897 37 1 0 -1.027533 6.781814 10.475319 38 1 0 0.628954 5.770602 11.980288 39 1 0 3.191497 4.967126 8.624172 40 1 0 1.510947 5.962906 7.112291 41 1 0 1.954252 8.676501 2.399707 42 1 0 0.442370 10.846411 -0.968792 43 1 0 -1.578161 11.502485 0.394373 44 1 0 -0.929897 11.080879 4.842124 45 1 0 -0.239437 10.104758 6.147352 46 1 0 -0.487776 6.499157 3.616981 47 1 0 -2.260850 6.514991 3.627512 48 1 0 -1.377759 7.428468 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918430 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482530 3.870522 5.596293 2.848118 0.000000 6 N 5.978598 5.174366 6.187654 3.085021 1.352516 7 N 7.666106 5.318597 5.658461 4.507746 2.188592 8 N 2.551342 5.245510 7.415058 2.763647 4.375876 9 N 9.341927 12.661166 13.161483 9.004161 10.140101 10 C 7.255845 5.836449 6.173238 4.069579 2.084640 11 C 6.630236 4.012960 5.261018 3.821441 1.343503 12 C 4.118042 2.996351 5.826103 2.421317 1.449264 13 C 4.045251 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697654 3.803865 5.594807 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278415 17 C 1.718345 6.333308 9.531197 4.985967 5.954288 18 C 2.539999 6.338484 8.788807 4.082574 5.355818 19 C 8.187285 11.551211 12.265533 7.975710 9.148898 20 C 3.984752 7.620254 9.489285 4.755735 6.054822 21 C 4.699585 8.700390 10.838921 6.071743 7.039259 22 C 6.072198 9.922834 11.636535 6.956084 7.941070 23 C 6.758095 10.190823 11.222219 6.759765 7.983341 24 C 6.291536 9.291908 9.925541 5.608977 7.130479 25 C 4.977338 7.977222 8.987640 4.475251 6.117008 26 C 5.273798 2.369921 3.620821 2.360742 3.012518 27 C 6.427627 3.618378 2.346115 2.654658 3.657121 28 C 7.590388 4.070221 1.346432 4.037484 4.668442 29 C 7.836245 3.613973 2.350146 4.948672 5.138929 30 C 6.924447 2.343768 3.605938 4.797342 4.699973 31 C 5.611086 1.356890 4.059933 3.683567 3.671839 32 H 8.044520 6.910641 6.815143 4.792798 3.126712 33 H 6.809643 3.411775 5.075104 4.314635 2.133282 34 H 4.117652 4.772266 5.745055 0.977366 3.241519 35 H 2.847756 2.278198 6.220960 3.355115 4.117049 36 H 2.453565 7.246596 10.609805 6.048826 6.882602 37 H 4.423285 8.706658 11.363207 6.571870 7.290623 38 H 6.768759 10.780707 12.682217 7.975349 8.786085 39 H 7.115193 9.734046 9.767972 5.796397 7.455893 40 H 4.919355 7.364937 7.983160 3.631317 5.625791 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867838 4.502923 2.591051 5.991665 6.106263 43 H 7.360823 2.554630 4.506214 5.763783 5.426074 44 H 4.183511 2.295842 6.145156 3.359359 2.073677 45 H 3.538822 3.824920 6.766913 2.721652 2.044321 46 H 4.193402 4.642265 5.468435 2.623608 5.181679 47 H 3.433330 4.387888 6.569903 3.940017 5.961190 48 H 4.592849 3.471637 4.882130 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447054 6.433768 0.000000 9 N 9.150316 11.239177 7.628151 0.000000 10 C 1.317543 1.358377 5.740576 9.923116 0.000000 11 C 2.200591 1.319582 5.666449 11.312894 2.087823 12 C 2.440103 3.603158 3.364682 10.017000 3.477428 13 C 3.301024 4.419555 2.966889 9.999308 4.296999 14 C 4.615760 5.900849 2.476368 10.045215 5.734270 15 C 5.743695 6.938868 3.180575 10.374880 6.789089 16 C 4.730732 6.443270 1.300711 8.885527 6.000417 17 C 6.070681 8.069046 2.302828 7.749367 7.382769 18 C 5.265947 7.383809 1.381671 6.857002 6.569278 19 C 8.226150 10.372591 6.488060 1.157424 9.084209 20 C 5.639474 7.872983 2.467410 5.383526 6.861160 21 C 6.543139 8.787692 3.729533 4.825835 7.719399 22 C 7.257109 9.502121 4.874450 3.505135 8.325948 23 C 7.175850 9.386552 5.086507 2.591364 8.153972 24 C 6.359782 8.533524 4.254307 3.505570 7.342316 25 C 5.539123 7.738079 2.876186 4.826946 6.655039 26 C 4.021792 4.375263 4.426473 11.336553 4.656874 27 C 4.393903 4.490323 5.187811 11.513526 4.782459 28 C 5.474287 5.062742 6.533738 12.828747 5.625655 29 C 6.164368 5.512890 7.204709 13.912298 6.295219 30 C 5.905900 5.415579 6.681762 13.775869 6.200032 31 C 4.901788 4.864569 5.356420 12.552746 5.428493 32 H 2.098323 2.151024 6.363317 9.627818 1.081073 33 H 3.229524 2.146008 6.160067 12.258422 3.146860 34 H 3.252139 5.042281 1.918612 8.150423 4.395664 35 H 5.092260 6.131157 3.316608 10.936796 6.147737 36 H 6.945729 8.963590 3.345303 7.701514 8.242264 37 H 6.913946 9.108418 4.065498 5.629632 8.113096 38 H 8.084713 10.307681 5.830566 3.487448 9.120589 39 H 6.615059 8.680728 4.894460 3.488268 7.478965 40 H 5.133464 7.230762 2.532490 5.639868 6.228309 41 H 4.189754 4.565183 4.939098 10.715165 4.592497 42 H 7.109636 6.236672 8.277316 14.914504 7.118032 43 H 6.699419 6.080230 7.437634 14.682642 6.964949 44 H 3.266325 3.954844 4.073384 10.943951 4.121132 45 H 2.528041 4.182864 2.756399 9.188517 3.751833 46 H 5.641804 6.970862 3.005493 9.657347 6.672813 47 H 6.642234 7.926489 3.474450 10.554653 7.748802 48 H 6.090223 6.952530 4.187054 11.338861 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976894 2.526362 1.506948 2.481667 17 C 7.239484 4.809295 4.825174 3.916770 4.664926 18 C 6.687093 4.391054 4.274784 3.672811 4.350937 19 C 10.359534 8.947365 8.921848 8.919598 9.278012 20 C 7.392651 5.362203 5.284581 4.937099 5.489392 21 C 8.369207 6.395332 6.521597 6.142877 6.775352 22 C 9.241765 7.469148 7.585672 7.340095 7.892964 23 C 9.243439 7.657802 7.619675 7.538488 7.942994 24 C 8.369148 6.821595 6.595820 6.599881 6.886306 25 C 7.401416 5.630742 5.344798 5.240321 5.575415 26 C 3.313425 2.515640 1.525462 2.537343 2.997908 27 C 3.740120 3.584094 2.536407 3.621032 3.662576 28 C 4.397387 4.719193 3.806082 4.763613 4.651696 29 C 4.696385 5.076713 4.348454 5.118537 5.091571 30 C 4.358239 4.386370 3.844265 4.417069 4.633863 31 C 3.668092 3.103796 2.557271 3.122689 3.614677 32 H 3.131557 4.464275 5.221889 6.638352 7.639452 33 H 1.080373 2.860420 3.598931 4.874858 5.922962 34 H 4.404452 2.664626 1.930537 2.481075 3.076186 35 H 4.909194 2.737900 2.163811 1.091708 2.153264 36 H 8.162310 5.770440 5.884716 4.952552 5.661431 37 H 8.609457 6.547580 6.810309 6.305185 7.047560 38 H 10.073418 8.327031 8.544636 8.268866 8.870000 39 H 8.619414 7.278146 6.937777 7.076263 7.229407 40 H 6.861618 5.149912 4.633812 4.619382 4.805005 41 H 4.036891 3.830740 2.733548 3.865123 3.816582 42 H 5.526397 6.123677 5.431264 6.168389 6.054335 43 H 4.998189 5.062707 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184943 2.812688 4.224807 45 H 3.297445 1.089273 2.176718 2.737933 4.183664 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989376 8.553696 12.909111 9.548789 30 C 5.870221 8.219311 7.962841 12.722169 9.092856 31 C 4.531564 6.861889 6.611890 11.478686 7.764397 32 H 6.787046 7.986864 7.085082 8.883206 7.166534 33 H 5.739710 7.646864 7.230626 11.274868 8.085932 34 H 2.439526 4.188746 3.174146 7.094002 3.779776 35 H 2.120371 4.267241 4.332031 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066059 4.644080 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784773 4.022193 2.686915 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919521 42 H 7.639159 10.054635 9.629207 13.927022 10.618566 43 H 6.511066 8.775830 8.659599 13.610897 9.864586 44 H 3.387170 5.160345 5.010090 9.858273 6.122570 45 H 2.569932 3.956509 3.547400 8.105379 4.479172 46 H 2.769311 4.791206 4.198043 8.597428 5.102112 47 H 2.685091 4.464671 4.392278 9.448368 5.588353 48 H 3.436944 5.698703 5.407165 10.257768 6.537285 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070352 9.025224 7.924642 6.718106 27 C 8.701725 9.608517 9.365060 8.151016 7.068813 28 C 10.081825 10.989904 10.723907 9.488889 8.429769 29 C 10.838667 11.845701 11.705922 10.526268 9.386614 30 C 10.316418 11.422377 11.444664 10.359956 9.132592 31 C 8.962956 10.091710 10.173517 9.140094 7.882066 32 H 7.934925 8.373565 8.096565 7.338467 6.842623 33 H 9.088300 10.046643 10.107703 9.217908 8.169321 34 H 5.104245 5.995070 5.838662 4.726266 3.538415 35 H 6.797006 8.065398 8.393762 7.543024 6.170854 36 H 2.929266 4.246326 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262977 9.055522 8.680459 7.413501 6.432199 42 H 11.915366 12.911652 12.743474 11.543383 10.425193 43 H 11.040866 12.198907 12.304747 11.266698 10.006841 44 H 7.076362 8.228544 8.539507 7.771669 6.543242 45 H 5.409802 6.502850 6.797633 6.086057 4.904890 46 H 6.455224 7.445000 7.325369 6.172395 4.940685 47 H 6.782785 7.941771 8.097628 7.136113 5.821988 48 H 7.837328 8.942443 8.944965 7.838074 6.554915 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625059 5.611893 6.428143 7.187750 7.198982 33 H 3.166879 3.691582 4.096253 4.084700 3.606288 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308997 8.318704 9.600881 10.029840 9.215970 37 H 8.331263 9.142037 10.507927 11.150870 10.504457 38 H 10.045624 10.629550 12.012695 12.838467 12.368657 39 H 8.148538 8.190932 9.476233 10.606163 10.581246 40 H 5.904587 6.138633 7.477509 8.484022 8.322438 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921039 4.976227 4.040814 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649006 4.727623 5.433280 5.217080 47 H 4.007773 4.724210 5.633690 5.956779 5.404699 48 H 2.671908 3.194784 3.927234 4.236243 3.849935 31 32 33 34 35 31 C 0.000000 32 H 6.465160 0.000000 33 H 3.108794 4.161478 0.000000 34 H 4.434502 5.026267 4.983548 0.000000 35 H 2.828096 7.126637 4.779190 3.483165 0.000000 36 H 7.861204 8.798001 8.573844 5.229436 5.211596 37 H 9.129056 8.396033 9.261348 5.631998 6.806415 38 H 11.022551 9.126305 10.880926 7.017261 8.931434 39 H 9.437227 7.384897 9.494971 5.012482 8.081792 40 H 7.130508 6.481894 7.592198 2.756278 5.633055 41 H 3.363428 5.278306 4.255409 3.182954 4.521414 42 H 3.383810 7.965866 4.849038 6.933384 6.052602 43 H 2.132515 7.984658 4.102601 6.554029 4.562911 44 H 2.800507 5.158916 2.676937 3.644979 2.560712 45 H 4.099161 4.603028 3.783540 2.559557 3.028956 46 H 4.242053 7.415976 6.260356 2.653087 3.060131 47 H 4.428566 8.596701 6.840276 3.880974 2.513987 48 H 3.069156 7.887765 5.750824 3.754152 2.473928 36 37 38 39 40 36 H 0.000000 37 H 2.317051 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814556 10.098921 7.350796 5.456058 42 H 11.091102 12.233121 13.909612 11.582255 9.502335 43 H 9.723651 11.145107 13.113324 11.540803 9.239045 44 H 6.055998 7.086917 9.032300 8.286601 6.107785 45 H 4.864969 5.513108 7.318617 6.655915 4.598902 46 H 5.798733 6.885350 8.468930 6.399698 4.061977 47 H 5.351612 6.963098 8.869834 7.555831 5.164779 48 H 6.691858 8.110826 9.929629 8.105723 5.719961 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975352 4.514475 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490858 6.386947 6.050407 4.763258 4.411895 47 H 4.893539 6.869833 5.982838 4.908569 4.829300 48 H 3.558073 5.131260 4.544437 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453270131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2741 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000016 0.000000816 0.000000302 2 9 0.000000355 0.000001120 0.000000684 3 9 -0.000000400 0.000000393 -0.000000088 4 8 -0.000000170 -0.000000057 -0.000000074 5 7 0.000000828 -0.000000008 0.000000279 6 7 0.000000822 -0.000000734 0.000000213 7 7 0.000000893 -0.000000465 0.000000390 8 7 -0.000000217 -0.000000050 -0.000000088 9 7 -0.000000363 -0.000002254 -0.000001067 10 6 0.000000965 -0.000000869 0.000000387 11 6 0.000000905 -0.000000099 0.000000452 12 6 0.000000460 0.000000133 0.000000371 13 6 0.000000102 0.000000348 0.000000154 14 6 -0.000000200 0.000000632 0.000000155 15 6 -0.000000627 0.000000856 -0.000000075 16 6 -0.000000208 0.000000503 0.000000063 17 6 -0.000000050 0.000000339 0.000000100 18 6 -0.000000173 -0.000000065 -0.000000132 19 6 -0.000000736 -0.000001582 -0.000001276 20 6 -0.000000231 -0.000000492 -0.000000371 21 6 -0.000000050 -0.000000656 -0.000000281 22 6 0.000000056 -0.000001141 -0.000000575 23 6 -0.000000280 -0.000001422 -0.000000665 24 6 -0.000000546 -0.000001259 -0.000000629 25 6 -0.000000397 -0.000000817 -0.000000574 26 6 -0.000000029 0.000000563 0.000000234 27 6 -0.000000180 0.000000392 0.000000034 28 6 -0.000000209 0.000000578 0.000000112 29 6 -0.000000073 0.000000962 0.000000352 30 6 0.000000137 0.000001139 0.000000534 31 6 0.000000176 0.000000939 0.000000503 32 1 0.000001070 -0.000001169 0.000000174 33 1 0.000001010 0.000000172 0.000000738 34 1 -0.000000167 -0.000000133 -0.000000184 35 1 -0.000000024 0.000000974 0.000000385 36 1 -0.000000026 0.000000302 0.000000111 37 1 0.000000100 -0.000000429 -0.000000141 38 1 -0.000000021 -0.000001181 -0.000000551 39 1 -0.000000713 -0.000001440 -0.000000989 40 1 -0.000000578 -0.000000677 -0.000000604 41 1 -0.000000315 0.000000087 -0.000000165 42 1 -0.000000091 0.000001103 0.000000398 43 1 0.000000256 0.000001437 0.000000746 44 1 0.000000678 0.000000474 0.000000601 45 1 0.000000542 0.000000053 0.000000357 46 1 -0.000000813 0.000000569 -0.000000261 47 1 -0.000000802 0.000001080 -0.000000049 48 1 -0.000000679 0.000001034 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 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 0.000000574 RMS 0.000000111 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= -2.14D-11 DEPred=-7.42D-12 R= 2.88D+00 Trust test= 2.88D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.00442139D-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= 2.88362061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 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 0.000445 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-9.782916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978170 7.926531 6.674014 2 9 0 -1.988330 10.819582 2.821610 3 9 0 2.368728 9.374740 -0.053904 4 8 0 1.084374 8.418135 4.471012 5 7 0 1.125664 11.198122 5.088908 6 7 0 2.144329 10.919000 5.933723 7 7 0 2.700427 12.625200 4.565931 8 7 0 -0.492531 7.381462 6.490037 9 7 0 3.769612 4.254474 11.989559 10 6 0 3.060389 11.798037 5.581518 11 6 0 1.478348 12.214656 4.284374 12 6 0 -0.101739 10.427993 5.116291 13 6 0 -0.054999 9.191340 4.180188 14 6 0 -1.351344 8.339585 4.374187 15 6 0 -1.369524 7.118372 3.444132 16 6 0 -1.478624 7.879736 5.803603 17 6 0 -2.193934 7.228528 8.034335 18 6 0 -0.874654 7.012523 7.765529 19 6 0 2.985491 4.722190 11.278203 20 6 0 0.120909 6.429457 8.682178 21 6 0 -0.114432 6.371131 10.060142 22 6 0 0.818306 5.809796 10.914039 23 6 0 2.013872 5.301460 10.396964 24 6 0 2.264258 5.361265 9.023428 25 6 0 1.322250 5.921780 8.177747 26 6 0 0.070382 9.649146 2.730455 27 6 0 1.179560 9.294260 1.966902 28 6 0 1.284320 9.733451 0.659024 29 6 0 0.321864 10.524073 0.058193 30 6 0 -0.789946 10.885337 0.808453 31 6 0 -0.892048 10.445675 2.114849 32 1 0 4.019505 11.849567 6.077662 33 1 0 0.822047 12.620340 3.528137 34 1 0 0.911366 7.972172 5.323320 35 1 0 -2.207649 8.975360 4.141043 36 1 0 -2.744203 7.002715 8.934945 37 1 0 -1.027437 6.781974 10.475347 38 1 0 0.629031 5.770706 11.980301 39 1 0 3.191391 4.966891 8.624128 40 1 0 1.510861 5.962732 7.112263 41 1 0 1.954287 8.676533 2.399731 42 1 0 0.442391 10.846386 -0.968797 43 1 0 -1.578165 11.502431 0.394345 44 1 0 -0.929932 11.080868 4.842112 45 1 0 -0.239452 10.104772 6.147348 46 1 0 -0.487718 6.499145 3.617017 47 1 0 -2.260792 6.514953 3.627523 48 1 0 -1.377697 7.428427 2.397913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918388 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647489 4.234263 4.799950 0.000000 5 N 5.482456 3.870516 5.596288 2.848127 0.000000 6 N 5.978536 5.174359 6.187630 3.085021 1.352516 7 N 7.666027 5.318586 5.658480 4.507775 2.188592 8 N 2.551342 5.245516 7.415061 2.763654 4.375913 9 N 9.341926 12.661193 13.161482 9.004173 10.140201 10 C 7.255777 5.836440 6.173229 4.069594 2.084640 11 C 6.630154 4.012950 5.261041 3.821468 1.343503 12 C 4.117969 2.996352 5.826102 2.421317 1.449264 13 C 4.045224 2.869612 4.882174 1.407336 2.499382 14 C 2.847170 2.994434 5.875242 2.438907 3.849367 15 C 3.697702 3.803868 5.594817 2.960656 5.057233 16 C 1.734486 4.218385 7.165720 2.938475 4.278409 17 C 1.718345 6.333281 9.531197 4.985954 5.954238 18 C 2.539999 6.338478 8.788807 4.082570 5.355820 19 C 8.187283 11.551236 12.265532 7.975720 9.148990 20 C 3.984752 7.620259 9.489284 4.755736 6.054857 21 C 4.699588 8.700377 10.838897 6.071716 7.039236 22 C 6.072200 9.922831 11.636512 6.956064 7.941075 23 C 6.758093 10.190842 11.222217 6.759773 7.983419 24 C 6.291532 9.291946 9.925565 5.609017 7.130619 25 C 4.977333 7.977255 8.987665 4.475294 6.117136 26 C 5.273778 2.369921 3.620821 2.360743 3.012515 27 C 6.427620 3.618378 2.346115 2.654660 3.657118 28 C 7.590381 4.070221 1.346432 4.037486 4.668437 29 C 7.836232 3.613972 2.350146 4.948673 5.138923 30 C 6.924425 2.343768 3.605937 4.797343 4.699967 31 C 5.611058 1.356890 4.059933 3.683567 3.671834 32 H 8.044458 6.910631 6.815126 4.792812 3.126712 33 H 6.809555 3.411764 5.075152 4.314667 2.133282 34 H 4.117638 4.772267 5.745054 0.977366 3.241546 35 H 2.847751 2.278192 6.220957 3.355115 4.117049 36 H 2.453566 7.246563 10.609806 6.048811 6.882537 37 H 4.423291 8.706623 11.363165 6.571820 7.290538 38 H 6.768764 10.780693 12.682180 7.975315 8.786057 39 H 7.115188 9.734100 9.768016 5.796463 7.456088 40 H 4.919346 7.364987 7.983213 3.631405 5.625980 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867827 4.502923 2.591051 5.991667 6.106257 43 H 7.360796 2.554630 4.506213 5.763784 5.426068 44 H 4.183418 2.295845 6.145161 3.359359 2.073676 45 H 3.538741 3.824926 6.766910 2.721647 2.044321 46 H 4.193448 4.642271 5.468454 2.623605 5.181684 47 H 3.433407 4.387888 6.569912 3.940014 5.961191 48 H 4.592892 3.471646 4.882135 3.367351 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447099 6.433813 0.000000 9 N 9.150443 11.239326 7.628149 0.000000 10 C 1.317543 1.358377 5.740626 9.923272 0.000000 11 C 2.200591 1.319582 5.666487 11.313012 2.087823 12 C 2.440103 3.603158 3.364706 10.017061 3.477429 13 C 3.301021 4.419566 2.966900 9.999328 4.297004 14 C 4.615762 5.900857 2.476364 10.045208 5.734276 15 C 5.743692 6.938883 3.180546 10.374823 6.789095 16 C 4.730734 6.443270 1.300711 8.885525 6.000420 17 C 6.070641 8.068994 2.302828 7.749365 7.382725 18 C 5.265960 7.383818 1.381671 6.857001 6.569293 19 C 8.226268 10.372725 6.488058 1.157424 9.084351 20 C 5.639524 7.873032 2.467409 5.383525 6.861216 21 C 6.543123 8.787671 3.729528 4.825835 7.719383 22 C 7.257124 9.502136 4.874446 3.505135 8.325968 23 C 7.175952 9.386664 5.086505 2.591363 8.154092 24 C 6.359959 8.533713 4.254309 3.505569 7.342520 25 C 5.539284 7.738244 2.876189 4.826945 6.655218 26 C 4.021779 4.375272 4.426480 11.336569 4.656870 27 C 4.393885 4.490340 5.187815 11.513534 4.782454 28 C 5.474266 5.062756 6.533741 12.828753 5.625646 29 C 6.164349 5.512895 7.204711 13.912309 6.295207 30 C 5.905886 5.415576 6.681766 13.775886 6.200020 31 C 4.901777 4.864567 5.356425 12.552766 5.428484 32 H 2.098323 2.151024 6.363371 9.628001 1.081073 33 H 3.229524 2.146008 6.160098 12.258528 3.146860 34 H 3.252166 5.042326 1.918618 8.150435 4.395704 35 H 5.092264 6.131156 3.316612 10.936801 6.147740 36 H 6.945673 8.963516 3.345303 7.701512 8.242201 37 H 6.913859 9.108319 4.065490 5.629633 8.113001 38 H 8.084688 10.307650 5.830560 3.487448 9.120562 39 H 6.615302 8.680997 4.894464 3.488267 7.479251 40 H 5.133696 7.231000 2.532497 5.639868 6.228564 41 H 4.189735 4.565208 4.939103 10.715168 4.592497 42 H 7.109617 6.236676 8.277318 14.914513 7.118019 43 H 6.699407 6.080221 7.437637 14.682663 6.964935 44 H 3.266327 3.954838 4.073400 10.944011 4.121130 45 H 2.528045 4.182861 2.756430 9.188580 3.751834 46 H 5.641801 6.970886 3.005454 9.657271 6.672825 47 H 6.642234 7.926501 3.474417 10.554582 7.748809 48 H 6.090215 6.952543 4.187028 11.338803 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391526 1.551704 0.000000 14 C 4.799104 2.544342 1.563212 0.000000 15 C 5.898177 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976881 2.526359 1.506947 2.481669 17 C 7.239429 4.809245 4.825155 3.916770 4.664950 18 C 6.687095 4.391047 4.274780 3.672809 4.350928 19 C 10.359641 8.947421 8.921866 8.919592 9.277959 20 C 7.392689 5.362221 5.284587 4.937095 5.489365 21 C 8.369183 6.395307 6.521577 6.142869 6.775339 22 C 9.241771 7.469144 7.585661 7.340087 7.892939 23 C 9.243527 7.657849 7.619691 7.538482 7.942947 24 C 8.369303 6.821685 6.595861 6.599878 6.886242 25 C 7.401554 5.630827 5.344840 5.240319 5.575356 26 C 3.313439 2.515640 1.525462 2.537343 2.997913 27 C 3.740142 3.584093 2.536407 3.621035 3.662584 28 C 4.397407 4.719192 3.806082 4.763615 4.651705 29 C 4.696396 5.076714 4.348454 5.118537 5.091579 30 C 4.358242 4.386372 3.844265 4.417067 4.633869 31 C 3.668094 3.103797 2.557271 3.122688 3.614682 32 H 3.131557 4.464276 5.221893 6.638359 7.639458 33 H 1.080373 2.860419 3.598948 4.874864 5.922981 34 H 4.404491 2.664639 1.930539 2.481068 3.076163 35 H 4.909191 2.737902 2.163812 1.091708 2.153264 36 H 8.162235 5.770379 5.884693 4.952554 5.661462 37 H 8.609364 6.547508 6.810265 6.305174 7.047565 38 H 10.073387 8.327003 8.544612 8.268856 8.869984 39 H 8.619633 7.278273 6.937839 7.076263 7.229327 40 H 6.861819 5.150043 4.633885 4.619384 4.804925 41 H 4.036919 3.830738 2.733548 3.865127 3.816590 42 H 5.526408 6.123678 5.431264 6.168389 6.054343 43 H 4.998186 5.062709 4.689753 5.088633 5.344596 44 H 2.719625 1.089644 2.184942 2.812681 4.224804 45 H 3.297441 1.089273 2.176718 2.737935 4.183662 46 H 6.080941 4.222872 2.784298 2.169418 1.091289 47 H 6.848301 4.710607 3.511980 2.171148 1.091836 48 H 5.884192 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027103 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933603 3.763207 2.452062 2.418972 25 C 4.161136 3.753892 2.487173 3.717286 1.398358 26 C 3.869686 6.254412 5.761670 10.287699 6.766976 27 C 4.877201 7.243027 6.561264 10.529270 7.377179 28 C 6.126730 8.530423 7.909933 11.864809 8.754480 29 C 6.576018 8.989366 8.553693 12.909120 9.548790 30 C 5.870216 8.219295 7.962837 12.722184 9.092858 31 C 4.531558 6.861870 6.611885 11.478704 7.764400 32 H 6.787053 7.986826 7.085103 8.883373 7.166599 33 H 5.739700 7.646803 7.230622 11.274962 8.085961 34 H 2.439522 4.188734 3.174142 7.094012 3.779778 35 H 2.120371 4.267240 4.332033 9.797817 5.703133 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820150 2.742018 2.723896 4.581580 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870654 4.631903 2.673273 3.401518 40 H 3.784775 4.022183 2.686912 4.590047 2.148122 41 H 4.899603 7.145154 6.289963 9.773816 6.919521 42 H 7.639157 10.054626 9.629204 13.927030 10.618566 43 H 6.511059 8.775812 8.659593 13.610914 9.864588 44 H 3.387148 5.160283 5.010076 9.858326 6.122582 45 H 2.569921 3.956451 3.547393 8.105438 4.479193 46 H 2.769311 4.791229 4.198027 8.597356 5.102073 47 H 2.685097 4.464712 4.392271 9.448301 5.588323 48 H 3.436945 5.698724 5.407156 10.257713 6.537259 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031429 9.070339 9.025236 7.924678 6.718141 27 C 8.701702 9.608499 9.365066 8.151047 7.068845 28 C 10.081802 10.989886 10.723911 9.488917 8.429797 29 C 10.838647 11.845686 11.705928 10.526296 9.386641 30 C 10.316401 11.422367 11.444676 10.359987 9.132621 31 C 8.962939 10.091701 10.173531 9.140128 7.882098 32 H 7.934913 8.373592 8.096705 7.338698 6.842821 33 H 9.088272 10.046645 10.107780 9.218045 8.169442 34 H 5.104221 5.995054 5.838671 4.726303 3.538458 35 H 6.797007 8.065401 8.393767 7.543031 6.170861 36 H 2.929277 4.246333 5.260327 5.271325 4.275255 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155210 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262952 9.055500 8.680461 7.413531 6.432232 42 H 11.915346 12.911637 12.743480 11.543410 10.425218 43 H 11.040851 12.198899 12.304761 11.266729 10.006868 44 H 7.076334 8.228538 8.539550 7.771751 6.543315 45 H 5.409775 6.502847 6.797684 6.086152 4.904983 46 H 6.455199 7.444961 7.325304 6.172311 4.940607 47 H 6.782782 7.941752 8.097570 7.136026 5.821906 48 H 7.837313 8.942416 8.944917 7.838012 6.554859 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382897 0.000000 30 C 2.441807 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625053 5.611883 6.428128 7.187733 7.198967 33 H 3.166906 3.691623 4.096295 4.084732 3.606306 34 H 3.200382 3.617373 4.999686 5.880585 5.636046 35 H 2.762820 4.037545 4.989290 5.046445 4.094392 36 H 7.308980 8.318696 9.600875 10.029829 9.215951 37 H 8.331221 9.141994 10.507885 11.150831 10.504420 38 H 10.045598 10.629519 12.012663 12.838439 12.368635 39 H 8.148594 8.190985 9.476281 10.606211 10.581296 40 H 5.904648 6.138695 7.477563 8.484071 8.322486 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988578 4.921044 4.976233 4.040820 45 H 3.461033 4.488502 5.708017 6.129331 5.423663 46 H 3.319634 3.649021 4.727640 5.433295 5.217092 47 H 4.007776 4.724217 5.633697 5.956784 5.404702 48 H 2.671911 3.194787 3.927240 4.236251 3.849943 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108806 4.161478 0.000000 34 H 4.434502 5.026306 4.983586 0.000000 35 H 2.828090 7.126641 4.779184 3.483163 0.000000 36 H 7.861181 8.797942 8.573764 5.229423 5.211595 37 H 9.129018 8.395937 9.261255 5.631955 6.806413 38 H 11.022530 9.126282 10.880892 7.017233 8.931435 39 H 9.437281 7.385221 9.495167 5.012540 8.081801 40 H 7.130561 6.482169 7.592376 2.756367 5.633063 41 H 3.363428 5.278300 4.255454 3.182952 4.521414 42 H 3.383810 7.965847 4.849070 6.933382 6.052596 43 H 2.132515 7.984641 4.102608 6.554028 4.562903 44 H 2.800512 5.158915 2.676926 3.644987 2.560708 45 H 4.099164 4.603029 3.783534 2.559568 3.028966 46 H 4.242062 7.415986 6.260384 2.653058 3.060132 47 H 4.428568 8.596710 6.840287 3.880954 2.513986 48 H 3.069164 7.887764 5.750848 3.754128 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317078 0.000000 38 H 4.708582 2.455898 0.000000 39 H 6.282712 4.951773 4.298338 0.000000 40 H 4.744397 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814512 10.098884 7.350850 5.456126 42 H 11.091091 12.233082 13.909584 11.582300 9.502381 43 H 9.723628 11.145072 13.113305 11.540852 9.239089 44 H 6.055923 7.086843 9.032272 8.286717 6.107895 45 H 4.864899 5.513029 7.318588 6.656046 4.599038 46 H 5.798764 6.885346 8.468901 6.399594 4.061872 47 H 5.351666 6.963129 8.869830 7.555717 5.164662 48 H 6.691888 8.110828 9.929610 8.105645 5.719889 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975359 4.514482 0.000000 45 H 4.571323 7.187101 6.069814 1.770076 0.000000 46 H 3.490873 6.386963 6.050418 4.763255 4.411888 47 H 4.893546 6.869838 5.982838 4.908564 4.829300 48 H 3.558074 5.131267 4.544445 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724514 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4442971226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000023 0.000032 -0.000034 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1719. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000157 0.000000718 0.000000278 2 9 0.000000322 0.000001208 0.000000659 3 9 -0.000000382 0.000000369 -0.000000107 4 8 -0.000000120 -0.000000007 -0.000000187 5 7 0.000000594 -0.000000278 0.000000480 6 7 0.000000679 -0.000000483 0.000000292 7 7 0.000001278 -0.000000495 0.000000502 8 7 -0.000000248 0.000000182 -0.000000191 9 7 -0.000000525 -0.000002089 -0.000001208 10 6 0.000001000 -0.000000817 0.000000032 11 6 0.000000889 -0.000000265 0.000000562 12 6 0.000000626 0.000000269 0.000000332 13 6 -0.000000120 0.000000319 0.000000153 14 6 -0.000000128 0.000000790 0.000000108 15 6 -0.000000691 0.000000787 -0.000000045 16 6 0.000000102 0.000000367 0.000000198 17 6 0.000000033 0.000000172 0.000000032 18 6 -0.000000204 -0.000000039 0.000000038 19 6 -0.000000209 -0.000001951 -0.000000825 20 6 -0.000000251 -0.000000519 -0.000000440 21 6 -0.000000056 -0.000000693 -0.000000330 22 6 -0.000000295 -0.000001078 -0.000000527 23 6 -0.000000401 -0.000001310 -0.000000817 24 6 -0.000000488 -0.000001130 -0.000000913 25 6 -0.000000530 -0.000000740 -0.000000540 26 6 0.000000160 0.000000526 0.000000252 27 6 -0.000000240 0.000000355 0.000000096 28 6 -0.000000316 0.000000586 0.000000100 29 6 0.000000021 0.000000948 0.000000368 30 6 0.000000095 0.000001164 0.000000541 31 6 0.000000173 0.000000925 0.000000461 32 1 0.000001027 -0.000001203 0.000000145 33 1 0.000000946 0.000000246 0.000000648 34 1 -0.000000177 -0.000000176 -0.000000117 35 1 -0.000000025 0.000000957 0.000000406 36 1 -0.000000052 0.000000262 0.000000107 37 1 0.000000052 -0.000000505 -0.000000142 38 1 -0.000000044 -0.000001268 -0.000000518 39 1 -0.000000623 -0.000001354 -0.000000964 40 1 -0.000000509 -0.000000596 -0.000000606 41 1 -0.000000323 0.000000054 -0.000000165 42 1 -0.000000087 0.000001106 0.000000394 43 1 0.000000265 0.000001469 0.000000750 44 1 0.000000678 0.000000479 0.000000636 45 1 0.000000556 0.000000024 0.000000325 46 1 -0.000000804 0.000000587 -0.000000246 47 1 -0.000000804 0.000001085 -0.000000032 48 1 -0.000000685 0.000001043 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002089 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 0.000000413 RMS 0.000000085 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= 2.27D-11 DEPred=-9.78D-11 R=-2.32D-01 Trust test=-2.32D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.61700941D-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: 0.58251 0.41749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 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0.00000 0.00000 -0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 -0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00431 -0.00000 0.00000 -0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 -0.00000 0.00000 -3.12683 D102 0.01501 0.00000 0.00000 -0.00000 -0.00000 0.01501 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00021 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 -0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 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 0.000031 0.000004 NO Predicted change in Energy=-4.135175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978184 7.926490 6.674000 2 9 0 -1.988326 10.819599 2.821621 3 9 0 2.368710 9.374731 -0.053913 4 8 0 1.084367 8.418124 4.471004 5 7 0 1.125680 11.198105 5.088911 6 7 0 2.144342 10.918974 5.933727 7 7 0 2.700461 12.625161 4.565928 8 7 0 -0.492534 7.381470 6.490038 9 7 0 3.769627 4.254530 11.989575 10 6 0 3.060413 11.797998 5.581518 11 6 0 1.478377 12.214631 4.284374 12 6 0 -0.101730 10.427988 5.116294 13 6 0 -0.055002 9.191337 4.180187 14 6 0 -1.351352 8.339591 4.374188 15 6 0 -1.369545 7.118383 3.444125 16 6 0 -1.478630 7.879732 5.803601 17 6 0 -2.193946 7.228489 8.034321 18 6 0 -0.874660 7.012512 7.765524 19 6 0 2.985502 4.722234 11.278215 20 6 0 0.120907 6.429458 8.682177 21 6 0 -0.114453 6.371101 10.060137 22 6 0 0.818290 5.809780 10.914038 23 6 0 2.013878 5.301490 10.396971 24 6 0 2.264282 5.361326 9.023440 25 6 0 1.322270 5.921827 8.177755 26 6 0 0.070377 9.649147 2.730455 27 6 0 1.179549 9.294254 1.966898 28 6 0 1.284308 9.733450 0.659020 29 6 0 0.321857 10.524081 0.058195 30 6 0 -0.789948 10.885353 0.808461 31 6 0 -0.892049 10.445687 2.114855 32 1 0 4.019530 11.849517 6.077661 33 1 0 0.822081 12.620321 3.528135 34 1 0 0.911361 7.972167 5.323316 35 1 0 -2.207654 8.975373 4.141051 36 1 0 -2.744219 7.002658 8.934924 37 1 0 -1.027477 6.781909 10.475336 38 1 0 0.628999 5.770665 11.980296 39 1 0 3.191434 4.966987 8.624147 40 1 0 1.510896 5.962802 7.112275 41 1 0 1.954273 8.676520 2.399721 42 1 0 0.442383 10.846397 -0.968794 43 1 0 -1.578163 11.502455 0.394358 44 1 0 -0.929918 11.080872 4.842119 45 1 0 -0.239444 10.104765 6.147350 46 1 0 -0.487742 6.499150 3.617001 47 1 0 -2.260816 6.514969 3.627518 48 1 0 -1.377723 7.428444 2.397908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918406 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482488 3.870517 5.596290 2.848124 0.000000 6 N 5.978565 5.174361 6.187638 3.085021 1.352516 7 N 7.666061 5.318588 5.658470 4.507763 2.188592 8 N 2.551342 5.245514 7.415060 2.763651 4.375897 9 N 9.341926 12.661182 13.161483 9.004168 10.140160 10 C 7.255808 5.836442 6.173229 4.069588 2.084640 11 C 6.630189 4.012952 5.261032 3.821458 1.343503 12 C 4.118001 2.996352 5.826102 2.421317 1.449264 13 C 4.045236 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994435 5.875241 2.438906 3.849366 15 C 3.697681 3.803867 5.594813 2.960657 5.057233 16 C 1.734486 4.218390 7.165718 2.938475 4.278412 17 C 1.718345 6.333293 9.531197 4.985960 5.954260 18 C 2.539999 6.338481 8.788807 4.082572 5.355820 19 C 8.187284 11.551226 12.265533 7.975716 9.148952 20 C 3.984752 7.620257 9.489285 4.755736 6.054843 21 C 4.699587 8.700382 10.838906 6.071728 7.039245 22 C 6.072199 9.922832 11.636521 6.956072 7.941073 23 C 6.758094 10.190834 11.222218 6.759770 7.983387 24 C 6.291534 9.291931 9.925556 5.609001 7.130562 25 C 4.977335 7.977242 8.987655 4.475277 6.117084 26 C 5.273786 2.369921 3.620821 2.360742 3.012516 27 C 6.427623 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037484 4.668438 29 C 7.836238 3.613972 2.350146 4.948673 5.138925 30 C 6.924435 2.343768 3.605938 4.797342 4.699968 31 C 5.611070 1.356890 4.059933 3.683567 3.671835 32 H 8.044487 6.910634 6.815128 4.792806 3.126712 33 H 6.809591 3.411766 5.075134 4.314656 2.133282 34 H 4.117645 4.772267 5.745054 0.977366 3.241536 35 H 2.847753 2.278195 6.220959 3.355115 4.117049 36 H 2.453566 7.246578 10.609805 6.048818 6.882566 37 H 4.423289 8.706637 11.363181 6.571840 7.290572 38 H 6.768762 10.780698 12.682195 7.975329 8.786068 39 H 7.115190 9.734079 9.767999 5.796437 7.456009 40 H 4.919349 7.364967 7.983192 3.631370 5.625903 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867832 4.502923 2.591051 5.991666 6.106258 43 H 7.360808 2.554630 4.506214 5.763784 5.426069 44 H 4.183457 2.295844 6.145160 3.359359 2.073676 45 H 3.538777 3.824925 6.766911 2.721648 2.044321 46 H 4.193428 4.642269 5.468446 2.623606 5.181682 47 H 3.433374 4.387888 6.569908 3.940015 5.961190 48 H 4.592873 3.471643 4.882133 3.367355 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447081 6.433795 0.000000 9 N 9.150391 11.239267 7.628150 0.000000 10 C 1.317543 1.358377 5.740606 9.923209 0.000000 11 C 2.200591 1.319582 5.666471 11.312964 2.087823 12 C 2.440103 3.603158 3.364695 10.017035 3.477429 13 C 3.301022 4.419561 2.966895 9.999320 4.297001 14 C 4.615761 5.900853 2.476366 10.045211 5.734273 15 C 5.743693 6.938876 3.180558 10.374847 6.789092 16 C 4.730735 6.443271 1.300711 8.885526 6.000420 17 C 6.070661 8.069018 2.302828 7.749366 7.382747 18 C 5.265957 7.383816 1.381671 6.857002 6.569289 19 C 8.226220 10.372671 6.488059 1.157424 9.084294 20 C 5.639505 7.873014 2.467409 5.383526 6.861195 21 C 6.543131 8.787681 3.729530 4.825835 7.719391 22 C 7.257119 9.502131 4.874448 3.505135 8.325962 23 C 7.175911 9.386620 5.086506 2.591364 8.154045 24 C 6.359887 8.533637 4.254308 3.505569 7.342438 25 C 5.539219 7.738178 2.876188 4.826946 6.655147 26 C 4.021783 4.375267 4.426477 11.336562 4.656870 27 C 4.393891 4.490331 5.187813 11.513531 4.782454 28 C 5.474273 5.062748 6.533740 12.828751 5.625646 29 C 6.164355 5.512890 7.204710 13.912305 6.295209 30 C 5.905890 5.415575 6.681764 13.775879 6.200022 31 C 4.901780 4.864566 5.356423 12.552758 5.428485 32 H 2.098323 2.151024 6.363350 9.627928 1.081073 33 H 3.229524 2.146008 6.160085 12.258485 3.146860 34 H 3.252155 5.042308 1.918615 8.150430 4.395688 35 H 5.092263 6.131156 3.316611 10.936799 6.147738 36 H 6.945700 8.963549 3.345303 7.701512 8.242231 37 H 6.913896 9.108360 4.065493 5.629633 8.113041 38 H 8.084699 10.307664 5.830562 3.487448 9.120574 39 H 6.615203 8.680889 4.894463 3.488268 7.479136 40 H 5.133602 7.230904 2.532494 5.639868 6.228461 41 H 4.189741 4.565197 4.939101 10.715167 4.592495 42 H 7.109622 6.236671 8.277317 14.914510 7.118021 43 H 6.699410 6.080221 7.437636 14.682654 6.964938 44 H 3.266327 3.954840 4.073392 10.943984 4.121131 45 H 2.528044 4.182862 2.756416 9.188552 3.751834 46 H 5.641802 6.970876 3.005471 9.657303 6.672819 47 H 6.642234 7.926496 3.474431 10.554611 7.748806 48 H 6.090218 6.952537 4.187039 11.338828 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544343 1.563211 0.000000 15 C 5.898171 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976886 2.526360 1.506947 2.481668 17 C 7.239453 4.809267 4.825164 3.916770 4.664939 18 C 6.687095 4.391050 4.274782 3.672810 4.350932 19 C 10.359598 8.947397 8.921858 8.919594 9.277981 20 C 7.392674 5.362213 5.284585 4.937096 5.489376 21 C 8.369193 6.395317 6.521585 6.142872 6.775345 22 C 9.241769 7.469144 7.585665 7.340090 7.892950 23 C 9.243492 7.657829 7.619684 7.538484 7.942967 24 C 8.369241 6.821647 6.595845 6.599880 6.886269 25 C 7.401498 5.630791 5.344823 5.240320 5.575381 26 C 3.313433 2.515640 1.525462 2.537343 2.997911 27 C 3.740133 3.584094 2.536407 3.621034 3.662581 28 C 4.397399 4.719193 3.806082 4.763614 4.651701 29 C 4.696391 5.076714 4.348454 5.118537 5.091576 30 C 4.358239 4.386371 3.844265 4.417068 4.633867 31 C 3.668092 3.103796 2.557271 3.122689 3.614680 32 H 3.131557 4.464276 5.221891 6.638356 7.639455 33 H 1.080373 2.860420 3.598941 4.874861 5.922973 34 H 4.404476 2.664633 1.930538 2.481071 3.076173 35 H 4.909191 2.737902 2.163812 1.091708 2.153264 36 H 8.162267 5.770405 5.884703 4.952553 5.661448 37 H 8.609401 6.547536 6.810282 6.305178 7.047563 38 H 10.073399 8.327013 8.544622 8.268860 8.869991 39 H 8.619544 7.278221 6.937814 7.076264 7.229361 40 H 6.861738 5.149989 4.633855 4.619384 4.804959 41 H 4.036908 3.830739 2.733548 3.865125 3.816587 42 H 5.526402 6.123677 5.431264 6.168389 6.054340 43 H 4.998185 5.062708 4.689753 5.088635 5.344594 44 H 2.719627 1.089644 2.184942 2.812684 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183663 46 H 6.080932 4.222872 2.784298 2.169418 1.091289 47 H 6.848297 4.710608 3.511980 2.171149 1.091836 48 H 5.884186 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792162 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753893 2.487173 3.717286 1.398358 26 C 3.869687 6.254418 5.761672 10.287693 6.766975 27 C 4.877200 7.243030 6.561264 10.529268 7.377178 28 C 6.126729 8.530425 7.909934 11.864807 8.754480 29 C 6.576019 8.989370 8.553695 12.909117 9.548790 30 C 5.870218 8.219302 7.962839 12.722178 9.092858 31 C 4.531561 6.861878 6.611887 11.478697 7.764399 32 H 6.787051 7.986846 7.085097 8.883307 7.166575 33 H 5.739704 7.646829 7.230624 11.274924 8.085949 34 H 2.439524 4.188740 3.174144 7.094008 3.779777 35 H 2.120371 4.267240 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742014 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184583 5.870656 4.631903 2.673274 3.401518 40 H 3.784774 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289962 9.773816 6.919521 42 H 7.639158 10.054630 9.629206 13.927027 10.618566 43 H 6.511063 8.775820 8.659596 13.610907 9.864587 44 H 3.387156 5.160308 5.010080 9.858303 6.122576 45 H 2.569926 3.956476 3.547396 8.105412 4.479183 46 H 2.769311 4.791219 4.198034 8.597387 5.102089 47 H 2.685094 4.464694 4.392274 9.448329 5.588335 48 H 3.436944 5.698715 5.407159 10.257737 6.537270 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031437 9.070344 9.025231 7.924663 6.718127 27 C 8.701711 9.608506 9.365064 8.151034 7.068832 28 C 10.081811 10.989893 10.723910 9.488906 8.429786 29 C 10.838655 11.845692 11.705926 10.526285 9.386631 30 C 10.316408 11.422371 11.444671 10.359975 9.132609 31 C 8.962946 10.091705 10.173526 9.140115 7.882086 32 H 7.934920 8.373584 8.096650 7.338605 6.842742 33 H 9.088283 10.046644 10.107749 9.217989 8.169393 34 H 5.104231 5.995060 5.838667 4.726288 3.538441 35 H 6.797006 8.065399 8.393765 7.543028 6.170858 36 H 2.929273 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055509 8.680460 7.413519 6.432219 42 H 11.915354 12.911643 12.743478 11.543399 10.425208 43 H 11.040857 12.198902 12.304755 11.266717 10.006857 44 H 7.076343 8.228538 8.539531 7.771716 6.543284 45 H 5.409784 6.502846 6.797661 6.086112 4.904943 46 H 6.455210 7.444978 7.325332 6.172347 4.940640 47 H 6.782784 7.941760 8.097594 7.136062 5.821940 48 H 7.837319 8.942428 8.944937 7.838039 6.554883 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625053 5.611884 6.428130 7.187736 7.198970 33 H 3.166896 3.691608 4.096279 4.084719 3.606298 34 H 3.200382 3.617373 4.999687 5.880585 5.636047 35 H 2.762821 4.037546 4.989291 5.046448 4.094396 36 H 7.308988 8.318700 9.600878 10.029834 9.215959 37 H 8.331238 9.142011 10.507902 11.150847 10.504434 38 H 10.045608 10.629531 12.012676 12.838450 12.368644 39 H 8.148572 8.190964 9.476262 10.606192 10.581276 40 H 5.904624 6.138670 7.477541 8.484051 8.322467 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921043 4.976232 4.040819 45 H 3.461033 4.488502 5.708018 6.129331 5.423662 46 H 3.319630 3.649015 4.727633 5.433288 5.217087 47 H 4.007775 4.724214 5.633694 5.956782 5.404701 48 H 2.671910 3.194786 3.927237 4.236248 3.849940 31 32 33 34 35 31 C 0.000000 32 H 6.465151 0.000000 33 H 3.108800 4.161478 0.000000 34 H 4.434502 5.026290 4.983571 0.000000 35 H 2.828093 7.126639 4.779185 3.483164 0.000000 36 H 7.861191 8.797971 8.573798 5.229429 5.211595 37 H 9.129033 8.395979 9.261291 5.631972 6.806413 38 H 11.022538 9.126294 10.880905 7.017244 8.931434 39 H 9.437259 7.385090 9.495088 5.012517 8.081798 40 H 7.130540 6.482059 7.592304 2.756331 5.633060 41 H 3.363428 5.278300 4.255438 3.182952 4.521414 42 H 3.383810 7.965850 4.849057 6.933383 6.052599 43 H 2.132515 7.984645 4.102604 6.554029 4.562906 44 H 2.800511 5.158916 2.676931 3.644984 2.560709 45 H 4.099163 4.603029 3.783536 2.559562 3.028962 46 H 4.242058 7.415981 6.260373 2.653070 3.060131 47 H 4.428568 8.596706 6.840282 3.880962 2.513987 48 H 3.069161 7.887763 5.750838 3.754138 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317068 0.000000 38 H 4.708577 2.455898 0.000000 39 H 6.282716 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814530 10.098899 7.350828 5.456099 42 H 11.091096 12.233097 13.909595 11.582282 9.502363 43 H 9.723638 11.145085 13.113312 11.540833 9.239072 44 H 6.055954 7.086871 9.032281 8.286668 6.107849 45 H 4.864929 5.513060 7.318598 6.655991 4.598981 46 H 5.798751 6.885348 8.468914 6.399638 4.061916 47 H 5.351642 6.963116 8.869832 7.555764 5.164710 48 H 6.691875 8.110827 9.929618 8.105678 5.719920 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975358 4.514480 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490866 6.386956 6.050414 4.763256 4.411890 47 H 4.893543 6.869836 5.982839 4.908566 4.829300 48 H 3.558074 5.131265 4.544442 4.417570 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724517 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447154134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000012 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3003 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2209 1157. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 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 0.000000045 0.000000752 0.000000285 2 9 0.000000343 0.000001150 0.000000684 3 9 -0.000000416 0.000000383 -0.000000083 4 8 -0.000000157 -0.000000041 -0.000000114 5 7 0.000000621 -0.000000117 0.000000352 6 7 0.000000891 -0.000000686 0.000000321 7 7 0.000000949 -0.000000560 0.000000481 8 7 -0.000000179 0.000000048 -0.000000236 9 7 -0.000000407 -0.000002198 -0.000001105 10 6 0.000000968 -0.000000778 0.000000188 11 6 0.000001099 -0.000000044 0.000000421 12 6 0.000000442 0.000000129 0.000000356 13 6 0.000000044 0.000000334 0.000000196 14 6 -0.000000176 0.000000667 0.000000189 15 6 -0.000000637 0.000000814 -0.000000078 16 6 -0.000000207 0.000000530 0.000000084 17 6 -0.000000054 0.000000290 0.000000066 18 6 -0.000000275 -0.000000061 0.000000040 19 6 -0.000000595 -0.000001687 -0.000001163 20 6 -0.000000218 -0.000000506 -0.000000396 21 6 -0.000000046 -0.000000695 -0.000000238 22 6 -0.000000031 -0.000001148 -0.000000582 23 6 -0.000000343 -0.000001369 -0.000000717 24 6 -0.000000520 -0.000001202 -0.000000684 25 6 -0.000000382 -0.000000810 -0.000000555 26 6 0.000000027 0.000000552 0.000000257 27 6 -0.000000183 0.000000366 0.000000038 28 6 -0.000000222 0.000000583 0.000000067 29 6 -0.000000049 0.000000953 0.000000374 30 6 0.000000127 0.000001152 0.000000529 31 6 0.000000159 0.000000960 0.000000469 32 1 0.000001034 -0.000001197 0.000000164 33 1 0.000000965 0.000000187 0.000000699 34 1 -0.000000158 -0.000000142 -0.000000162 35 1 -0.000000019 0.000000961 0.000000398 36 1 -0.000000029 0.000000283 0.000000102 37 1 0.000000073 -0.000000455 -0.000000149 38 1 -0.000000033 -0.000001210 -0.000000556 39 1 -0.000000690 -0.000001401 -0.000000980 40 1 -0.000000555 -0.000000642 -0.000000623 41 1 -0.000000315 0.000000070 -0.000000159 42 1 -0.000000088 0.000001103 0.000000398 43 1 0.000000263 0.000001446 0.000000751 44 1 0.000000689 0.000000481 0.000000612 45 1 0.000000553 0.000000049 0.000000344 46 1 -0.000000823 0.000000581 -0.000000260 47 1 -0.000000804 0.000001087 -0.000000042 48 1 -0.000000684 0.000001039 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002198 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 0.000000181 RMS 0.000000038 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= -2.14D-11 DEPred=-4.14D-11 R= 5.17D-01 Trust test= 5.17D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.34827158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 -0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 -0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93268 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 0.00000 0.00000 0.00000 0.00000 3.11344 D3 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27261 -0.00000 0.00000 0.00000 0.00000 1.27261 D6 -0.83467 0.00000 0.00000 0.00001 0.00001 -0.83467 D7 -2.93358 -0.00000 0.00000 0.00001 0.00001 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 0.00000 0.00000 0.00000 0.00000 3.11844 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 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D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 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=-6.451321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978176 7.926512 6.674007 2 9 0 -1.988328 10.819590 2.821615 3 9 0 2.368721 9.374737 -0.053907 4 8 0 1.084371 8.418130 4.471008 5 7 0 1.125671 11.198114 5.088910 6 7 0 2.144334 10.918988 5.933724 7 7 0 2.700441 12.625184 4.565930 8 7 0 -0.492533 7.381465 6.490037 9 7 0 3.769619 4.254500 11.989566 10 6 0 3.060399 11.798020 5.581518 11 6 0 1.478360 12.214645 4.284375 12 6 0 -0.101735 10.427990 5.116293 13 6 0 -0.055001 9.191338 4.180188 14 6 0 -1.351347 8.339587 4.374187 15 6 0 -1.369533 7.118376 3.444128 16 6 0 -1.478627 7.879734 5.803602 17 6 0 -2.193940 7.228510 8.034329 18 6 0 -0.874657 7.012518 7.765527 19 6 0 2.985496 4.722210 11.278208 20 6 0 0.120908 6.429457 8.682177 21 6 0 -0.114440 6.371121 10.060140 22 6 0 0.818301 5.809792 10.914039 23 6 0 2.013874 5.301474 10.396967 24 6 0 2.264267 5.361289 9.023432 25 6 0 1.322257 5.921798 8.177750 26 6 0 0.070380 9.649146 2.730455 27 6 0 1.179555 9.294258 1.966901 28 6 0 1.284316 9.733451 0.659023 29 6 0 0.321861 10.524077 0.058194 30 6 0 -0.789946 10.885345 0.808457 31 6 0 -0.892048 10.445680 2.114852 32 1 0 4.019516 11.849545 6.077661 33 1 0 0.822060 12.620332 3.528138 34 1 0 0.911364 7.972170 5.323319 35 1 0 -2.207651 8.975365 4.141046 36 1 0 -2.744211 7.002689 8.934936 37 1 0 -1.027452 6.781951 10.475343 38 1 0 0.629020 5.770693 11.980299 39 1 0 3.191407 4.966928 8.624135 40 1 0 1.510874 5.962758 7.112267 41 1 0 1.954281 8.676527 2.399727 42 1 0 0.442388 10.846392 -0.968795 43 1 0 -1.578163 11.502442 0.394351 44 1 0 -0.929926 11.080869 4.842116 45 1 0 -0.239448 10.104768 6.147349 46 1 0 -0.487728 6.499147 3.617010 47 1 0 -2.260802 6.514959 3.627521 48 1 0 -1.377708 7.428434 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918396 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647492 4.234263 4.799949 0.000000 5 N 5.482469 3.870516 5.596289 2.848126 0.000000 6 N 5.978549 5.174360 6.187632 3.085021 1.352516 7 N 7.666041 5.318585 5.658475 4.507770 2.188592 8 N 2.551342 5.245515 7.415060 2.763653 4.375906 9 N 9.341926 12.661188 13.161481 9.004170 10.140182 10 C 7.255791 5.836440 6.173227 4.069591 2.084640 11 C 6.630169 4.012950 5.261037 3.821464 1.343503 12 C 4.117982 2.996352 5.826102 2.421317 1.449264 13 C 4.045229 2.869613 4.882174 1.407336 2.499382 14 C 2.847170 2.994435 5.875241 2.438907 3.849367 15 C 3.697693 3.803868 5.594815 2.960656 5.057233 16 C 1.734486 4.218387 7.165719 2.938475 4.278411 17 C 1.718345 6.333286 9.531197 4.985957 5.954247 18 C 2.539999 6.338479 8.788807 4.082571 5.355820 19 C 8.187283 11.551230 12.265531 7.975717 9.148972 20 C 3.984752 7.620258 9.489284 4.755736 6.054850 21 C 4.699588 8.700378 10.838900 6.071720 7.039238 22 C 6.072200 9.922830 11.636515 6.956067 7.941072 23 C 6.758093 10.190838 11.222217 6.759771 7.983404 24 C 6.291532 9.291940 9.925561 5.609010 7.130595 25 C 4.977334 7.977250 8.987661 4.475288 6.117115 26 C 5.273781 2.369921 3.620821 2.360742 3.012515 27 C 6.427621 3.618378 2.346115 2.654659 3.657118 28 C 7.590382 4.070221 1.346432 4.037485 4.668437 29 C 7.836235 3.613972 2.350146 4.948673 5.138924 30 C 6.924429 2.343768 3.605937 4.797342 4.699967 31 C 5.611064 1.356890 4.059933 3.683567 3.671834 32 H 8.044471 6.910631 6.815125 4.792809 3.126712 33 H 6.809570 3.411763 5.075145 4.314663 2.133282 34 H 4.117641 4.772267 5.745054 0.977366 3.241542 35 H 2.847752 2.278194 6.220958 3.355115 4.117049 36 H 2.453566 7.246570 10.609806 6.048814 6.882549 37 H 4.423290 8.706627 11.363170 6.571827 7.290548 38 H 6.768763 10.780694 12.682185 7.975319 8.786057 39 H 7.115188 9.734092 9.768009 5.796452 7.456056 40 H 4.919347 7.364980 7.983205 3.631392 5.625950 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867829 4.502923 2.591051 5.991666 6.106257 43 H 7.360801 2.554630 4.506213 5.763784 5.426068 44 H 4.183434 2.295845 6.145161 3.359359 2.073676 45 H 3.538756 3.824926 6.766910 2.721647 2.044321 46 H 4.193440 4.642270 5.468450 2.623605 5.181683 47 H 3.433393 4.387889 6.569910 3.940015 5.961191 48 H 4.592884 3.471645 4.882134 3.367353 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447092 6.433806 0.000000 9 N 9.150419 11.239299 7.628149 0.000000 10 C 1.317543 1.358377 5.740618 9.923244 0.000000 11 C 2.200592 1.319582 5.666480 11.312990 2.087823 12 C 2.440103 3.603158 3.364701 10.017048 3.477429 13 C 3.301021 4.419564 2.966898 9.999323 4.297002 14 C 4.615762 5.900855 2.476365 10.045209 5.734275 15 C 5.743693 6.938880 3.180551 10.374833 6.789094 16 C 4.730735 6.443270 1.300711 8.885525 6.000420 17 C 6.070650 8.069004 2.302828 7.749365 7.382735 18 C 5.265959 7.383817 1.381671 6.857001 6.569292 19 C 8.226246 10.372701 6.488058 1.157424 9.084326 20 C 5.639516 7.873024 2.467409 5.383525 6.861207 21 C 6.543124 8.787673 3.729528 4.825835 7.719384 22 C 7.257120 9.502131 4.874446 3.505135 8.325963 23 C 7.175934 9.386644 5.086505 2.591363 8.154071 24 C 6.359929 8.533682 4.254309 3.505569 7.342486 25 C 5.539258 7.738218 2.876189 4.826945 6.655190 26 C 4.021781 4.375269 4.426478 11.336565 4.656869 27 C 4.393887 4.490336 5.187814 11.513531 4.782453 28 C 5.474268 5.062751 6.533740 12.828751 5.625644 29 C 6.164351 5.512891 7.204711 13.912306 6.295206 30 C 5.905887 5.415574 6.681765 13.775882 6.200019 31 C 4.901778 4.864565 5.356424 12.552762 5.428484 32 H 2.098323 2.151024 6.363362 9.627969 1.081073 33 H 3.229524 2.146007 6.160092 12.258508 3.146860 34 H 3.252161 5.042318 1.918617 8.150432 4.395697 35 H 5.092264 6.131156 3.316611 10.936800 6.147739 36 H 6.945685 8.963531 3.345303 7.701512 8.242215 37 H 6.913871 9.108332 4.065491 5.629633 8.113014 38 H 8.084688 10.307652 5.830561 3.487448 9.120563 39 H 6.615262 8.680953 4.894463 3.488267 7.479205 40 H 5.133659 7.230963 2.532496 5.639868 6.228524 41 H 4.189736 4.565203 4.939102 10.715166 4.592495 42 H 7.109618 6.236673 8.277318 14.914511 7.118018 43 H 6.699408 6.080219 7.437637 14.682658 6.964935 44 H 3.266327 3.954839 4.073396 10.943997 4.121131 45 H 2.528045 4.182861 2.756423 9.188566 3.751834 46 H 5.641801 6.970882 3.005461 9.657284 6.672822 47 H 6.642234 7.926499 3.474422 10.554594 7.748808 48 H 6.090216 6.952540 4.187033 11.338813 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391524 1.551704 0.000000 14 C 4.799102 2.544342 1.563212 0.000000 15 C 5.898174 3.918799 2.562606 1.535153 0.000000 16 C 5.462900 2.976883 2.526359 1.506947 2.481669 17 C 7.239439 4.809254 4.825159 3.916770 4.664945 18 C 6.687095 4.391048 4.274781 3.672809 4.350930 19 C 10.359621 8.947409 8.921862 8.919592 9.277968 20 C 7.392682 5.362217 5.284585 4.937095 5.489370 21 C 8.369185 6.395309 6.521579 6.142870 6.775342 22 C 9.241767 7.469142 7.585661 7.340088 7.892944 23 C 9.243511 7.657839 7.619687 7.538482 7.942955 24 C 8.369277 6.821669 6.595854 6.599879 6.886253 25 C 7.401531 5.630812 5.344833 5.240320 5.575366 26 C 3.313436 2.515640 1.525462 2.537343 2.997912 27 C 3.740138 3.584093 2.536407 3.621035 3.662582 28 C 4.397403 4.719193 3.806082 4.763615 4.651703 29 C 4.696393 5.076714 4.348454 5.118537 5.091578 30 C 4.358240 4.386372 3.844265 4.417068 4.633868 31 C 3.668092 3.103797 2.557271 3.122688 3.614681 32 H 3.131557 4.464276 5.221892 6.638358 7.639457 33 H 1.080373 2.860420 3.598945 4.874862 5.922977 34 H 4.404485 2.664636 1.930539 2.481070 3.076168 35 H 4.909191 2.737902 2.163812 1.091708 2.153264 36 H 8.162249 5.770389 5.884697 4.952554 5.661456 37 H 8.609375 6.547516 6.810271 6.305175 7.047565 38 H 10.073388 8.327004 8.544614 8.268857 8.869987 39 H 8.619597 7.278251 6.937829 7.076263 7.229341 40 H 6.861788 5.150022 4.633874 4.619384 4.804939 41 H 4.036914 3.830738 2.733548 3.865126 3.816588 42 H 5.526405 6.123678 5.431264 6.168389 6.054342 43 H 4.998184 5.062709 4.689753 5.088634 5.344596 44 H 2.719626 1.089644 2.184942 2.812682 4.224805 45 H 3.297442 1.089273 2.176718 2.737935 4.183662 46 H 6.080937 4.222872 2.784298 2.169418 1.091289 47 H 6.848300 4.710607 3.511980 2.171148 1.091836 48 H 5.884190 4.244414 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254415 5.761671 10.287696 6.766975 27 C 4.877200 7.243028 6.561264 10.529268 7.377178 28 C 6.126729 8.530424 7.909933 11.864807 8.754479 29 C 6.576018 8.989368 8.553694 12.909118 9.548790 30 C 5.870217 8.219298 7.962838 12.722180 9.092858 31 C 4.531559 6.861874 6.611886 11.478700 7.764399 32 H 6.787053 7.986836 7.085101 8.883343 7.166589 33 H 5.739701 7.646814 7.230622 11.274944 8.085955 34 H 2.439523 4.188737 3.174143 7.094009 3.779777 35 H 2.120371 4.267240 4.332032 9.797815 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742017 2.723896 4.581580 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673273 3.401518 40 H 3.784775 4.022184 2.686913 4.590047 2.148122 41 H 4.899602 7.145154 6.289962 9.773815 6.919521 42 H 7.639157 10.054628 9.629205 13.927027 10.618566 43 H 6.511061 8.775815 8.659594 13.610910 9.864588 44 H 3.387151 5.160293 5.010077 9.858314 6.122578 45 H 2.569923 3.956461 3.547393 8.105424 4.479187 46 H 2.769311 4.791225 4.198030 8.597369 5.102080 47 H 2.685095 4.464704 4.392272 9.448313 5.588328 48 H 3.436945 5.698720 5.407157 10.257723 6.537264 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031431 9.070340 9.025233 7.924672 6.718136 27 C 8.701705 9.608501 9.365064 8.151041 7.068840 28 C 10.081805 10.989888 10.723910 9.488912 8.429793 29 C 10.838650 11.845687 11.705926 10.526292 9.386637 30 C 10.316403 11.422367 11.444673 10.359982 9.132616 31 C 8.962941 10.091702 10.173528 9.140123 7.882093 32 H 7.934914 8.373586 8.096681 7.338660 6.842789 33 H 9.088274 10.046641 10.107765 9.218022 8.169422 34 H 5.104225 5.995055 5.838669 4.726297 3.538451 35 H 6.797006 8.065399 8.393766 7.543029 6.170859 36 H 2.929276 4.246333 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262956 9.055503 8.680460 7.413526 6.432227 42 H 11.915348 12.911638 12.743478 11.543405 10.425214 43 H 11.040852 12.198899 12.304758 11.266724 10.006864 44 H 7.076335 8.228535 8.539540 7.771735 6.543302 45 H 5.409776 6.502844 6.797672 6.086134 4.904966 46 H 6.455204 7.444969 7.325316 6.172326 4.940621 47 H 6.782784 7.941756 8.097580 7.136040 5.821919 48 H 7.837316 8.942421 8.944925 7.838023 6.554869 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625052 5.611882 6.428127 7.187732 7.198966 33 H 3.166902 3.691617 4.096289 4.084727 3.606302 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037545 4.989290 5.046447 4.094394 36 H 7.308983 8.318698 9.600876 10.029831 9.215955 37 H 8.331226 9.141999 10.507891 11.150836 10.504424 38 H 10.045601 10.629522 12.012667 12.838442 12.368637 39 H 8.148585 8.190976 9.476273 10.606203 10.581288 40 H 5.904639 6.138686 7.477555 8.484064 8.322479 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988578 4.921044 4.976233 4.040821 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319632 3.649018 4.727637 5.433292 5.217090 47 H 4.007776 4.724216 5.633696 5.956784 5.404702 48 H 2.671911 3.194787 3.927239 4.236250 3.849943 31 32 33 34 35 31 C 0.000000 32 H 6.465149 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026299 4.983580 0.000000 35 H 2.828092 7.126640 4.779184 3.483163 0.000000 36 H 7.861185 8.797956 8.573778 5.229426 5.211595 37 H 9.129023 8.395952 9.261266 5.631961 6.806412 38 H 11.022531 9.126283 10.880894 7.017236 8.931434 39 H 9.437272 7.385168 9.495135 5.012530 8.081800 40 H 7.130553 6.482127 7.592348 2.756354 5.633062 41 H 3.363428 5.278299 4.255448 3.182952 4.521413 42 H 3.383810 7.965846 4.849064 6.933382 6.052597 43 H 2.132515 7.984641 4.102605 6.554029 4.562905 44 H 2.800512 5.158916 2.676928 3.644986 2.560708 45 H 4.099164 4.603029 3.783535 2.559565 3.028965 46 H 4.242060 7.415984 6.260380 2.653063 3.060131 47 H 4.428569 8.596708 6.840285 3.880958 2.513987 48 H 3.069164 7.887764 5.750844 3.754133 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814518 10.098889 7.350841 5.456115 42 H 11.091093 12.233087 13.909587 11.582293 9.502375 43 H 9.723632 11.145076 13.113306 11.540844 9.239083 44 H 6.055935 7.086851 9.032272 8.286696 6.107877 45 H 4.864911 5.513038 7.318589 6.656022 4.599015 46 H 5.798759 6.885348 8.468907 6.399612 4.061890 47 H 5.351655 6.963125 8.869832 7.555736 5.164681 48 H 6.691882 8.110828 9.929614 8.105658 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975359 4.514482 0.000000 45 H 4.571323 7.187101 6.069814 1.770076 0.000000 46 H 3.490870 6.386960 6.050416 4.763255 4.411889 47 H 4.893545 6.869838 5.982839 4.908564 4.829300 48 H 3.558074 5.131267 4.544445 4.417571 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724516 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445306945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000004 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 5.46D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1508. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000213 0.000000737 0.000000295 2 9 0.000000352 0.000001165 0.000000666 3 9 -0.000000391 0.000000369 -0.000000109 4 8 -0.000000120 -0.000000010 -0.000000157 5 7 0.000000776 -0.000000333 0.000000565 6 7 0.000000527 -0.000000417 0.000000023 7 7 0.000001427 -0.000000479 0.000000496 8 7 -0.000000243 0.000000163 -0.000000060 9 7 -0.000000536 -0.000002086 -0.000001220 10 6 0.000000975 -0.000000849 0.000000208 11 6 0.000000706 -0.000000347 0.000000636 12 6 0.000000733 0.000000353 0.000000385 13 6 -0.000000075 0.000000318 0.000000114 14 6 -0.000000173 0.000000731 0.000000100 15 6 -0.000000667 0.000000853 -0.000000029 16 6 0.000000107 0.000000336 0.000000272 17 6 -0.000000060 0.000000226 0.000000074 18 6 -0.000000080 -0.000000025 -0.000000282 19 6 -0.000000217 -0.000001941 -0.000000815 20 6 -0.000000244 -0.000000521 -0.000000317 21 6 -0.000000124 -0.000000667 -0.000000403 22 6 -0.000000301 -0.000001062 -0.000000506 23 6 -0.000000325 -0.000001358 -0.000000806 24 6 -0.000000458 -0.000001151 -0.000000907 25 6 -0.000000522 -0.000000718 -0.000000592 26 6 0.000000075 0.000000553 0.000000194 27 6 -0.000000246 0.000000370 0.000000075 28 6 -0.000000257 0.000000566 0.000000128 29 6 -0.000000029 0.000000954 0.000000354 30 6 0.000000109 0.000001159 0.000000578 31 6 0.000000185 0.000000926 0.000000490 32 1 0.000001040 -0.000001187 0.000000131 33 1 0.000000915 0.000000265 0.000000588 34 1 -0.000000206 -0.000000181 -0.000000104 35 1 -0.000000026 0.000000969 0.000000384 36 1 -0.000000051 0.000000266 0.000000099 37 1 0.000000082 -0.000000535 -0.000000150 38 1 -0.000000043 -0.000001279 -0.000000481 39 1 -0.000000622 -0.000001355 -0.000000960 40 1 -0.000000528 -0.000000602 -0.000000574 41 1 -0.000000326 0.000000058 -0.000000175 42 1 -0.000000086 0.000001108 0.000000387 43 1 0.000000271 0.000001467 0.000000750 44 1 0.000000649 0.000000471 0.000000607 45 1 0.000000536 0.000000030 0.000000332 46 1 -0.000000803 0.000000566 -0.000000252 47 1 -0.000000810 0.000001078 -0.000000041 48 1 -0.000000685 0.000001046 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 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 0.000000403 RMS 0.000000085 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= -2.14D-11 DEPred=-6.45D-12 R= 3.31D+00 Trust test= 3.31D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.54996721D-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= 2.88362068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 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R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -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 0.000314 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.895241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978201 7.926445 6.673983 2 9 0 -1.988321 10.819619 2.821633 3 9 0 2.368690 9.374722 -0.053924 4 8 0 1.084358 8.418112 4.470995 5 7 0 1.125698 11.198085 5.088917 6 7 0 2.144355 10.918941 5.933734 7 7 0 2.700502 12.625116 4.565932 8 7 0 -0.492537 7.381478 6.490039 9 7 0 3.769645 4.254597 11.989592 10 6 0 3.060440 11.797949 5.581524 11 6 0 1.478412 12.214603 4.284377 12 6 0 -0.101721 10.427982 5.116297 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351361 8.339597 4.374188 15 6 0 -1.369569 7.118395 3.444116 16 6 0 -1.478637 7.879727 5.803598 17 6 0 -2.193960 7.228446 8.034304 18 6 0 -0.874667 7.012500 7.765518 19 6 0 2.985516 4.722286 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114475 6.371071 10.060130 22 6 0 0.818273 5.809765 10.914036 23 6 0 2.013887 5.301525 10.396979 24 6 0 2.264311 5.361395 9.023453 25 6 0 1.322293 5.921879 8.177763 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179536 9.294249 1.966891 28 6 0 1.284294 9.733448 0.659015 29 6 0 0.321848 10.524092 0.058197 30 6 0 -0.789950 10.885370 0.808469 31 6 0 -0.892051 10.445699 2.114862 32 1 0 4.019557 11.849455 6.077668 33 1 0 0.822123 12.620301 3.528137 34 1 0 0.911356 7.972162 5.323311 35 1 0 -2.207660 8.975387 4.141060 36 1 0 -2.744237 7.002596 8.934901 37 1 0 -1.027519 6.781840 10.475322 38 1 0 0.628966 5.770623 11.980290 39 1 0 3.191482 4.967094 8.624167 40 1 0 1.510935 5.962879 7.112287 41 1 0 1.954256 8.676505 2.399709 42 1 0 0.442373 10.846411 -0.968792 43 1 0 -1.578161 11.502481 0.394371 44 1 0 -0.929901 11.080877 4.842125 45 1 0 -0.239438 10.104757 6.147352 46 1 0 -0.487770 6.499155 3.616983 47 1 0 -2.260844 6.514987 3.627512 48 1 0 -1.377752 7.428463 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647502 4.234263 4.799948 0.000000 5 N 5.482522 3.870521 5.596293 2.848120 0.000000 6 N 5.978593 5.174365 6.187648 3.085019 1.352515 7 N 7.666097 5.318595 5.658465 4.507750 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375878 9 N 9.341927 12.661168 13.161484 9.004162 10.140108 10 C 7.255839 5.836447 6.173235 4.069579 2.084640 11 C 6.630227 4.012958 5.261024 3.821446 1.343503 12 C 4.118035 2.996351 5.826103 2.421317 1.449264 13 C 4.045249 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697659 3.803866 5.594808 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938475 4.278414 17 C 1.718345 6.333305 9.531197 4.985966 5.954282 18 C 2.539999 6.338483 8.788807 4.082574 5.355816 19 C 8.187284 11.551213 12.265533 7.975711 9.148905 20 C 3.984752 7.620254 9.489285 4.755735 6.054823 21 C 4.699585 8.700386 10.838917 6.071739 7.039251 22 C 6.072198 9.922831 11.636531 6.956080 7.941064 23 C 6.758094 10.190824 11.222219 6.759766 7.983346 24 C 6.291535 9.291913 9.925546 5.608983 7.130495 25 C 4.977337 7.977227 8.987644 4.475257 6.117023 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657121 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836244 3.613972 2.350146 4.948672 5.138929 30 C 6.924445 2.343768 3.605938 4.797342 4.699972 31 C 5.611083 1.356890 4.059933 3.683567 3.671839 32 H 8.044515 6.910639 6.815137 4.792798 3.126712 33 H 6.809632 3.411774 5.075117 4.314643 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241522 35 H 2.847756 2.278198 6.220960 3.355115 4.117049 36 H 2.453565 7.246593 10.609805 6.048825 6.882595 37 H 4.423285 8.706650 11.363199 6.571861 7.290605 38 H 6.768759 10.780702 12.682211 7.975343 8.786074 39 H 7.115192 9.734054 9.767980 5.796407 7.455917 40 H 4.919353 7.364945 7.983170 3.631330 5.625816 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106263 43 H 7.360820 2.554630 4.506214 5.763783 5.426074 44 H 4.183501 2.295843 6.145158 3.359359 2.073677 45 H 3.538814 3.824921 6.766913 2.721650 2.044321 46 H 4.193406 4.642267 5.468437 2.623608 5.181680 47 H 3.433337 4.387889 6.569904 3.940016 5.961190 48 H 4.592853 3.471639 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447057 6.433772 0.000000 9 N 9.150326 11.239190 7.628150 0.000000 10 C 1.317543 1.358377 5.740580 9.923129 0.000000 11 C 2.200591 1.319583 5.666452 11.312904 2.087823 12 C 2.440103 3.603158 3.364683 10.017003 3.477428 13 C 3.301022 4.419557 2.966890 9.999309 4.296999 14 C 4.615759 5.900850 2.476367 10.045214 5.734270 15 C 5.743693 6.938870 3.180573 10.374875 6.789088 16 C 4.730732 6.443270 1.300710 8.885526 6.000417 17 C 6.070677 8.069040 2.302828 7.749366 7.382765 18 C 5.265947 7.383809 1.381671 6.857002 6.569279 19 C 8.226159 10.372602 6.488059 1.157424 9.084220 20 C 5.639477 7.872987 2.467409 5.383526 6.861164 21 C 6.543132 8.787684 3.729531 4.825835 7.719392 22 C 7.257105 9.502116 4.874449 3.505135 8.325944 23 C 7.175858 9.386562 5.086506 2.591364 8.153982 24 C 6.359801 8.533546 4.254308 3.505570 7.342338 25 C 5.539141 7.738099 2.876187 4.826946 6.655060 26 C 4.021789 4.375265 4.426474 11.336554 4.656872 27 C 4.393899 4.490326 5.187811 11.513527 4.782456 28 C 5.474282 5.062745 6.533738 12.828748 5.625652 29 C 6.164364 5.512891 7.204709 13.912299 6.295216 30 C 5.905897 5.415579 6.681763 13.775870 6.200029 31 C 4.901786 4.864569 5.356420 12.552748 5.428491 32 H 2.098323 2.151024 6.363321 9.627833 1.081073 33 H 3.229524 2.146008 6.160070 12.258431 3.146860 34 H 3.252139 5.042286 1.918613 8.150424 4.395667 35 H 5.092260 6.131157 3.316609 10.936796 6.147737 36 H 6.945724 8.963582 3.345303 7.701513 8.242258 37 H 6.913929 9.108398 4.065496 5.629632 8.113078 38 H 8.084702 10.307669 5.830564 3.487448 9.120577 39 H 6.615087 8.680762 4.894461 3.488268 7.478999 40 H 5.133493 7.230794 2.532492 5.639868 6.228342 41 H 4.189749 4.565187 4.939098 10.715166 4.592495 42 H 7.109632 6.236674 8.277316 14.914505 7.118029 43 H 6.699417 6.080229 7.437635 14.682643 6.964946 44 H 3.266326 3.954843 4.073384 10.943954 4.121132 45 H 2.528042 4.182863 2.756400 9.188520 3.751834 46 H 5.641801 6.970866 3.005490 9.657340 6.672813 47 H 6.642233 7.926491 3.474447 10.554647 7.748801 48 H 6.090220 6.952532 4.187052 11.338857 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391516 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462904 2.976892 2.526362 1.506948 2.481668 17 C 7.239477 4.809290 4.825172 3.916770 4.664929 18 C 6.687092 4.391052 4.274783 3.672811 4.350937 19 C 10.359543 8.947368 8.921849 8.919597 9.278007 20 C 7.392653 5.362203 5.284582 4.937098 5.489390 21 C 8.369198 6.395325 6.521593 6.142876 6.775352 22 C 9.241759 7.469143 7.585669 7.340093 7.892963 23 C 9.243446 7.657804 7.619676 7.538487 7.942990 24 C 8.369166 6.821604 6.595825 6.599881 6.886300 25 C 7.401433 5.630752 5.344804 5.240322 5.575409 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740125 3.584094 2.536407 3.621032 3.662577 28 C 4.397393 4.719193 3.806082 4.763613 4.651697 29 C 4.696389 5.076714 4.348454 5.118537 5.091572 30 C 4.358241 4.386371 3.844265 4.417069 4.633864 31 C 3.668093 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221888 6.638352 7.639451 33 H 1.080373 2.860420 3.598935 4.874860 5.922967 34 H 4.404457 2.664627 1.930538 2.481074 3.076184 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162300 5.770433 5.884713 4.952553 5.661434 37 H 8.609437 6.547565 6.810301 6.305182 7.047562 38 H 10.073406 8.327022 8.544631 8.268864 8.870000 39 H 8.619441 7.278162 6.937786 7.076264 7.229399 40 H 6.861646 5.149930 4.633823 4.619384 4.804997 41 H 4.036897 3.830740 2.733548 3.865123 3.816583 42 H 5.526401 6.123677 5.431264 6.168389 6.054336 43 H 4.998190 5.062707 4.689753 5.088636 5.344592 44 H 2.719630 1.089644 2.184943 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080923 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884182 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027097 2.500913 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753896 2.487174 3.717286 1.398358 26 C 3.869689 6.254424 5.761673 10.287686 6.766973 27 C 4.877199 7.243033 6.561265 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989375 8.553696 12.909112 9.548789 30 C 5.870221 8.219309 7.962841 12.722170 9.092856 31 C 4.531564 6.861887 6.611889 11.478688 7.764397 32 H 6.787046 7.986861 7.085083 8.883220 7.166539 33 H 5.739709 7.646856 7.230624 11.274876 8.085933 34 H 2.439526 4.188745 3.174146 7.094002 3.779776 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858705 5.066059 4.644079 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773815 6.919521 42 H 7.639159 10.054634 9.629207 13.927023 10.618566 43 H 6.511066 8.775829 8.659598 13.610898 9.864586 44 H 3.387167 5.160337 5.010087 9.858275 6.122569 45 H 2.569930 3.956502 3.547397 8.105382 4.479171 46 H 2.769311 4.791209 4.198042 8.597422 5.102109 47 H 2.685091 4.464675 4.392277 9.448362 5.588351 48 H 3.436944 5.698705 5.407164 10.257764 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070349 9.025225 7.924648 6.718112 27 C 8.701721 9.608514 9.365061 8.151021 7.068818 28 C 10.081821 10.989901 10.723908 9.488894 8.429774 29 C 10.838663 11.845698 11.705922 10.526273 9.386619 30 C 10.316414 11.422374 11.444665 10.359960 9.132597 31 C 8.962952 10.091707 10.173518 9.140099 7.882071 32 H 7.934918 8.373562 8.096577 7.338492 6.842646 33 H 9.088291 10.046637 10.107709 9.217924 8.169337 34 H 5.104241 5.995067 5.838663 4.726271 3.538422 35 H 6.797005 8.065397 8.393762 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055519 8.680460 7.413506 6.432205 42 H 11.915362 12.911649 12.743475 11.543388 10.425197 43 H 11.040862 12.198904 12.304748 11.266702 10.006845 44 H 7.076353 8.228538 8.539508 7.771677 6.543250 45 H 5.409793 6.502844 6.797635 6.086066 4.904900 46 H 6.455223 7.444998 7.325364 6.172387 4.940678 47 H 6.782786 7.941771 8.097623 7.136104 5.821979 48 H 7.837327 8.942441 8.944961 7.838069 6.554910 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625056 5.611888 6.428138 7.187745 7.198978 33 H 3.166887 3.691593 4.096265 4.084710 3.606295 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308996 8.318703 9.600880 10.029839 9.215968 37 H 8.331255 9.142029 10.507919 11.150863 10.504449 38 H 10.045618 10.629545 12.012690 12.838461 12.368652 39 H 8.148547 8.190941 9.476241 10.606171 10.581254 40 H 5.904597 6.138644 7.477518 8.484030 8.322446 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976229 4.040816 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319625 3.649008 4.727625 5.433282 5.217082 47 H 4.007774 4.724211 5.633691 5.956780 5.404700 48 H 2.671909 3.194784 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465157 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026269 4.983554 0.000000 35 H 2.828096 7.126637 4.779190 3.483165 0.000000 36 H 7.861202 8.797996 8.573834 5.229435 5.211595 37 H 9.129048 8.396015 9.261328 5.631991 6.806413 38 H 11.022545 9.126294 10.880914 7.017256 8.931432 39 H 9.437235 7.384934 9.494997 5.012490 8.081794 40 H 7.130517 6.481929 7.592224 2.756292 5.633058 41 H 3.363428 5.278302 4.255421 3.182953 4.521414 42 H 3.383810 7.965861 4.849048 6.933384 6.052602 43 H 2.132516 7.984655 4.102606 6.554029 4.562911 44 H 2.800508 5.158917 2.676935 3.644980 2.560712 45 H 4.099161 4.603028 3.783538 2.559557 3.028957 46 H 4.242054 7.415975 6.260363 2.653084 3.060131 47 H 4.428567 8.596701 6.840280 3.880972 2.513987 48 H 3.069158 7.887763 5.750831 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317056 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814549 10.098915 7.350805 5.456069 42 H 11.091101 12.233113 13.909606 11.582263 9.502344 43 H 9.723649 11.145099 13.113318 11.540811 9.239053 44 H 6.055989 7.086901 9.032290 8.286615 6.107800 45 H 4.864961 5.513091 7.318607 6.655930 4.598919 46 H 5.798737 6.885351 8.468929 6.399688 4.061966 47 H 5.351617 6.963103 8.869836 7.555819 5.164765 48 H 6.691861 8.110827 9.929628 8.105716 5.719955 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975354 4.514477 0.000000 45 H 4.571327 7.187101 6.069811 1.770076 0.000000 46 H 3.490859 6.386949 6.050409 4.763258 4.411893 47 H 4.893540 6.869834 5.982838 4.908569 4.829299 48 H 3.558074 5.131261 4.544438 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452628529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000019 -0.000023 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3403 3291. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 0.000000032 0.000000761 0.000000267 2 9 0.000000366 0.000001113 0.000000699 3 9 -0.000000427 0.000000386 -0.000000081 4 8 -0.000000194 -0.000000081 -0.000000063 5 7 0.000000883 0.000000031 0.000000285 6 7 0.000000798 -0.000000754 0.000000204 7 7 0.000000860 -0.000000490 0.000000294 8 7 -0.000000239 -0.000000031 0.000000022 9 7 -0.000000453 -0.000002174 -0.000001154 10 6 0.000000956 -0.000000896 0.000000459 11 6 0.000000939 -0.000000060 0.000000433 12 6 0.000000407 0.000000130 0.000000437 13 6 0.000000176 0.000000383 0.000000195 14 6 -0.000000208 0.000000631 0.000000175 15 6 -0.000000612 0.000000865 -0.000000067 16 6 -0.000000283 0.000000573 0.000000006 17 6 -0.000000060 0.000000313 0.000000119 18 6 -0.000000131 -0.000000055 -0.000000209 19 6 -0.000000424 -0.000001782 -0.000000983 20 6 -0.000000230 -0.000000500 -0.000000325 21 6 -0.000000073 -0.000000701 -0.000000336 22 6 -0.000000115 -0.000001107 -0.000000515 23 6 -0.000000401 -0.000001346 -0.000000771 24 6 -0.000000504 -0.000001197 -0.000000807 25 6 -0.000000403 -0.000000766 -0.000000571 26 6 -0.000000082 0.000000560 0.000000251 27 6 -0.000000168 0.000000375 0.000000006 28 6 -0.000000156 0.000000568 0.000000078 29 6 -0.000000103 0.000000963 0.000000353 30 6 0.000000156 0.000001151 0.000000550 31 6 0.000000163 0.000000958 0.000000488 32 1 0.000001075 -0.000001165 0.000000164 33 1 0.000001029 0.000000148 0.000000732 34 1 -0.000000161 -0.000000115 -0.000000215 35 1 -0.000000035 0.000000983 0.000000377 36 1 -0.000000022 0.000000286 0.000000086 37 1 0.000000106 -0.000000485 -0.000000141 38 1 -0.000000010 -0.000001226 -0.000000531 39 1 -0.000000664 -0.000001415 -0.000000964 40 1 -0.000000565 -0.000000657 -0.000000575 41 1 -0.000000314 0.000000072 -0.000000163 42 1 -0.000000086 0.000001103 0.000000403 43 1 0.000000268 0.000001444 0.000000757 44 1 0.000000692 0.000000462 0.000000594 45 1 0.000000526 0.000000065 0.000000352 46 1 -0.000000819 0.000000559 -0.000000270 47 1 -0.000000805 0.000001078 -0.000000052 48 1 -0.000000683 0.000001039 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002174 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 0.000000201 RMS 0.000000040 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= 4.64D-11 DEPred=-4.90D-11 R=-9.48D-01 Trust test=-9.48D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.69790197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Quartic linear search produced a step of -0.80647. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 -0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.12683 D102 0.01501 -0.00000 -0.00000 -0.00000 -0.00000 0.01500 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D109 3.14084 -0.00000 -0.00000 0.00000 0.00000 3.14084 D110 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D117 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 0.00000 -0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 -0.00000 0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 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 0.000257 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.704066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978177 7.926516 6.674009 2 9 0 -1.988325 10.819597 2.821620 3 9 0 2.368713 9.374728 -0.053911 4 8 0 1.084371 8.418133 4.471010 5 7 0 1.125674 11.198117 5.088906 6 7 0 2.144342 10.918989 5.933715 7 7 0 2.700444 12.625183 4.565917 8 7 0 -0.492533 7.381466 6.490040 9 7 0 3.769617 4.254502 11.989569 10 6 0 3.060407 11.798019 5.581502 11 6 0 1.478360 12.214647 4.284369 12 6 0 -0.101732 10.427994 5.116294 13 6 0 -0.055000 9.191341 4.180190 14 6 0 -1.351346 8.339589 4.374190 15 6 0 -1.369527 7.118376 3.444134 16 6 0 -1.478626 7.879738 5.803604 17 6 0 -2.193942 7.228508 8.034329 18 6 0 -0.874659 7.012516 7.765528 19 6 0 2.985494 4.722210 11.278211 20 6 0 0.120905 6.429455 8.682179 21 6 0 -0.114451 6.371101 10.060139 22 6 0 0.818289 5.809773 10.914038 23 6 0 2.013872 5.301472 10.396969 24 6 0 2.264273 5.361305 9.023437 25 6 0 1.322263 5.921812 8.177754 26 6 0 0.070380 9.649148 2.730456 27 6 0 1.179552 9.294255 1.966900 28 6 0 1.284311 9.733447 0.659021 29 6 0 0.321857 10.524076 0.058194 30 6 0 -0.789947 10.885347 0.808459 31 6 0 -0.892048 10.445684 2.114854 32 1 0 4.019527 11.849542 6.077640 33 1 0 0.822058 12.620336 3.528136 34 1 0 0.911363 7.972169 5.323318 35 1 0 -2.207652 8.975364 4.141046 36 1 0 -2.744215 7.002686 8.934934 37 1 0 -1.027471 6.781917 10.475340 38 1 0 0.629001 5.770660 11.980297 39 1 0 3.191420 4.966958 8.624141 40 1 0 1.510886 5.962786 7.112273 41 1 0 1.954277 8.676523 2.399725 42 1 0 0.442383 10.846389 -0.968796 43 1 0 -1.578163 11.502447 0.394354 44 1 0 -0.929924 11.080873 4.842120 45 1 0 -0.239441 10.104772 6.147351 46 1 0 -0.487723 6.499148 3.617020 47 1 0 -2.260797 6.514959 3.627524 48 1 0 -1.377699 7.428431 2.397915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918397 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647493 4.234263 4.799950 0.000000 5 N 5.482473 3.870511 5.596290 2.848125 0.000000 6 N 5.978556 5.174355 6.187628 3.085017 1.352515 7 N 7.666046 5.318578 5.658472 4.507768 2.188592 8 N 2.551342 5.245517 7.415060 2.763655 4.375910 9 N 9.341927 12.661188 13.161484 9.004171 10.140186 10 C 7.255797 5.836433 6.173221 4.069587 2.084640 11 C 6.630171 4.012943 5.261040 3.821464 1.343503 12 C 4.117985 2.996351 5.826104 2.421317 1.449264 13 C 4.045229 2.869612 4.882174 1.407336 2.499381 14 C 2.847170 2.994438 5.875238 2.438906 3.849367 15 C 3.697693 3.803876 5.594808 2.960652 5.057231 16 C 1.734486 4.218388 7.165717 2.938475 4.278413 17 C 1.718345 6.333288 9.531196 4.985959 5.954255 18 C 2.539999 6.338481 8.788807 4.082573 5.355827 19 C 8.187284 11.551231 12.265534 7.975719 9.148977 20 C 3.984752 7.620260 9.489285 4.755739 6.054858 21 C 4.699587 8.700384 10.838906 6.071728 7.039258 22 C 6.072199 9.922835 11.636521 6.956073 7.941089 23 C 6.758094 10.190839 11.222220 6.759773 7.983410 24 C 6.291534 9.291936 9.925559 5.609006 7.130590 25 C 4.977335 7.977247 8.987658 4.475283 6.117109 26 C 5.273781 2.369921 3.620821 2.360742 3.012513 27 C 6.427619 3.618378 2.346115 2.654659 3.657118 28 C 7.590380 4.070221 1.346432 4.037485 4.668437 29 C 7.836233 3.613972 2.350146 4.948673 5.138922 30 C 6.924428 2.343768 3.605938 4.797343 4.699964 31 C 5.611063 1.356890 4.059932 3.683567 3.671831 32 H 8.044479 6.910625 6.815115 4.792803 3.126712 33 H 6.809570 3.411756 5.075152 4.314665 2.133282 34 H 4.117641 4.772267 5.745053 0.977366 3.241545 35 H 2.847753 2.278198 6.220954 3.355115 4.117053 36 H 2.453566 7.246572 10.609805 6.048816 6.882559 37 H 4.423289 8.706638 11.363180 6.571839 7.290578 38 H 6.768762 10.780702 12.682195 7.975329 8.786082 39 H 7.115190 9.734085 9.768002 5.796444 7.456040 40 H 4.919349 7.364972 7.983196 3.631380 5.625931 41 H 6.569711 4.507202 2.584488 2.261354 3.778454 42 H 8.867827 4.502923 2.591051 5.991666 6.106255 43 H 7.360800 2.554630 4.506214 5.763784 5.426064 44 H 4.183434 2.295844 6.145165 3.359359 2.073676 45 H 3.538762 3.824926 6.766911 2.721645 2.044321 46 H 4.193438 4.642278 5.468448 2.623600 5.181680 47 H 3.433394 4.387896 6.569902 3.940011 5.961190 48 H 4.592885 3.471656 4.882123 3.367346 5.264868 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447098 6.433811 0.000000 9 N 9.150426 11.239308 7.628149 0.000000 10 C 1.317543 1.358377 5.740623 9.923253 0.000000 11 C 2.200591 1.319582 5.666484 11.312996 2.087823 12 C 2.440103 3.603158 3.364704 10.017048 3.477429 13 C 3.301019 4.419562 2.966899 9.999325 4.296999 14 C 4.615762 5.900854 2.476364 10.045208 5.734274 15 C 5.743688 6.938875 3.180547 10.374827 6.789088 16 C 4.730738 6.443272 1.300711 8.885525 6.000423 17 C 6.070662 8.069015 2.302828 7.749366 7.382748 18 C 5.265970 7.383827 1.381671 6.857002 6.569303 19 C 8.226254 10.372710 6.488058 1.157424 9.084336 20 C 5.639528 7.873035 2.467409 5.383526 6.861220 21 C 6.543150 8.787699 3.729530 4.825835 7.719413 22 C 7.257144 9.502156 4.874447 3.505135 8.325991 23 C 7.175943 9.386655 5.086505 2.591364 8.154083 24 C 6.359923 8.533677 4.254307 3.505569 7.342481 25 C 5.539251 7.738212 2.876187 4.826946 6.655184 26 C 4.021776 4.375264 4.426479 11.336566 4.656862 27 C 4.393882 4.490332 5.187815 11.513533 4.782446 28 C 5.474263 5.062747 6.533741 12.828753 5.625637 29 C 6.164345 5.512884 7.204711 13.912308 6.295198 30 C 5.905881 5.415566 6.681766 13.775884 6.200011 31 C 4.901773 4.864558 5.356425 12.552763 5.428476 32 H 2.098323 2.151024 6.363368 9.627980 1.081073 33 H 3.229524 2.146008 6.160096 12.258513 3.146860 34 H 3.252164 5.042321 1.918617 8.150434 4.395699 35 H 5.092268 6.131158 3.316612 10.936801 6.147742 36 H 6.945699 8.963543 3.345303 7.701514 8.242230 37 H 6.913908 9.108370 4.065493 5.629633 8.113056 38 H 8.084721 10.307686 5.830562 3.487448 9.120601 39 H 6.615243 8.680936 4.894461 3.488268 7.479185 40 H 5.133637 7.230942 2.532492 5.639868 6.228501 41 H 4.189733 4.565202 4.939102 10.715169 4.592490 42 H 7.109612 6.236665 8.277318 14.914513 7.118009 43 H 6.699402 6.080210 7.437638 14.682659 6.964926 44 H 3.266328 3.954840 4.073396 10.943997 4.121131 45 H 2.528046 4.182862 2.756426 9.188565 3.751835 46 H 5.641794 6.970876 3.005454 9.657275 6.672814 47 H 6.642232 7.926495 3.474419 10.554589 7.748803 48 H 6.090209 6.952533 4.187029 11.338806 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391523 1.551704 0.000000 14 C 4.799102 2.544344 1.563211 0.000000 15 C 5.898172 3.918800 2.562605 1.535153 0.000000 16 C 5.462901 2.976885 2.526360 1.506947 2.481668 17 C 7.239446 4.809259 4.825161 3.916770 4.664941 18 C 6.687102 4.391052 4.274783 3.672809 4.350925 19 C 10.359628 8.947410 8.921863 8.919592 9.277962 20 C 7.392690 5.362221 5.284588 4.937095 5.489364 21 C 8.369205 6.395322 6.521587 6.142872 6.775335 22 C 9.241787 7.469153 7.585668 7.340089 7.892937 23 C 9.243518 7.657841 7.619689 7.538482 7.942949 24 C 8.369272 6.821662 6.595851 6.599877 6.886249 25 C 7.401526 5.630805 5.344829 5.240318 5.575362 26 C 3.313433 2.515640 1.525462 2.537343 2.997912 27 C 3.740139 3.584095 2.536407 3.621032 3.662577 28 C 4.397403 4.719194 3.806082 4.763612 4.651699 29 C 4.696391 5.076715 4.348454 5.118536 5.091578 30 C 4.358235 4.386372 3.844265 4.417068 4.633872 31 C 3.668087 3.103796 2.557271 3.122689 3.614685 32 H 3.131557 4.464276 5.221888 6.638356 7.639449 33 H 1.080373 2.860419 3.598945 4.874862 5.922978 34 H 4.404489 2.664638 1.930539 2.481067 3.076159 35 H 4.909193 2.737908 2.163813 1.091708 2.153264 36 H 8.162257 5.770395 5.884699 4.952553 5.661452 37 H 8.609406 6.547537 6.810283 6.305178 7.047558 38 H 10.073415 8.327020 8.544623 8.268859 8.869979 39 H 8.619582 7.278238 6.937821 7.076260 7.229337 40 H 6.861769 5.150005 4.633863 4.619380 4.804937 41 H 4.036918 3.830740 2.733548 3.865123 3.816580 42 H 5.526402 6.123679 5.431264 6.168388 6.054342 43 H 4.998178 5.062708 4.689753 5.088635 5.344601 44 H 2.719626 1.089644 2.184942 2.812684 4.224807 45 H 3.297441 1.089273 2.176718 2.737938 4.183663 46 H 6.080935 4.222871 2.784297 2.169418 1.091289 47 H 6.848298 4.710609 3.511980 2.171148 1.091836 48 H 5.884186 4.244414 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933605 3.763207 2.452062 2.418972 25 C 4.161134 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254415 5.761673 10.287697 6.766977 27 C 4.877199 7.243028 6.561265 10.529270 7.377180 28 C 6.126728 8.530423 7.909934 11.864810 8.754481 29 C 6.576018 8.989368 8.553695 12.909120 9.548791 30 C 5.870217 8.219298 7.962839 12.722182 9.092860 31 C 4.531560 6.861875 6.611887 11.478702 7.764401 32 H 6.787056 7.986850 7.085113 8.883356 7.166604 33 H 5.739702 7.646819 7.230628 11.274950 8.085962 34 H 2.439522 4.188738 3.174145 7.094012 3.779780 35 H 2.120372 4.267241 4.332033 9.797817 5.703133 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184581 5.870657 4.631903 2.673274 3.401518 40 H 3.784773 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289963 9.773818 6.919523 42 H 7.639156 10.054627 9.629205 13.927030 10.618568 43 H 6.511061 8.775816 8.659596 13.610912 9.864589 44 H 3.387151 5.160295 5.010079 9.858314 6.122580 45 H 2.569926 3.956469 3.547399 8.105424 4.479192 46 H 2.769308 4.791218 4.198021 8.597360 5.102070 47 H 2.685095 4.464700 4.392268 9.448308 5.588322 48 H 3.436944 5.698718 5.407153 10.257716 6.537258 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031438 9.070347 9.025235 7.924668 6.718132 27 C 8.701712 9.608507 9.365066 8.151038 7.068836 28 C 10.081812 10.989894 10.723912 9.488909 8.429789 29 C 10.838656 11.845693 11.705929 10.526289 9.386634 30 C 10.316409 11.422373 11.444675 10.359979 9.132613 31 C 8.962948 10.091708 10.173530 9.140119 7.882090 32 H 7.934947 8.373618 8.096695 7.338654 6.842784 33 H 9.088292 10.046658 10.107772 9.218017 8.169417 34 H 5.104232 5.995062 5.838671 4.726294 3.538447 35 H 6.797010 8.065402 8.393767 7.543028 6.170858 36 H 2.929273 4.246331 5.260329 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055510 8.680462 7.413523 6.432223 42 H 11.915355 12.911644 12.743480 11.543403 10.425211 43 H 11.040859 12.198905 12.304759 11.266721 10.006861 44 H 7.076346 8.228544 8.539540 7.771728 6.543294 45 H 5.409790 6.502854 6.797673 6.086126 4.904957 46 H 6.455193 7.444957 7.325306 6.172318 4.940613 47 H 6.782774 7.941747 8.097575 7.136038 5.821918 48 H 7.837309 8.942414 8.944918 7.838017 6.554863 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625045 5.611873 6.428117 7.187721 7.198957 33 H 3.166902 3.691622 4.096294 4.084728 3.606299 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762820 4.037542 4.989287 5.046444 4.094393 36 H 7.308984 8.318698 9.600876 10.029831 9.215955 37 H 8.331238 9.142010 10.507901 11.150846 10.504435 38 H 10.045610 10.629532 12.012677 12.838451 12.368646 39 H 8.148578 8.190969 9.476266 10.606196 10.581281 40 H 5.904629 6.138676 7.477546 8.484055 8.322471 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740359 3.988581 4.921047 4.976236 4.040822 45 H 3.461034 4.488502 5.708018 6.129332 5.423664 46 H 3.319635 3.649017 4.727637 5.433296 5.217096 47 H 4.007775 4.724210 5.633690 5.956781 5.404703 48 H 2.671910 3.194778 3.927231 4.236249 3.849947 31 32 33 34 35 31 C 0.000000 32 H 6.465141 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026301 4.983584 0.000000 35 H 2.828092 7.126643 4.779186 3.483162 0.000000 36 H 7.861186 8.797973 8.573783 5.229428 5.211596 37 H 9.129034 8.395997 9.261293 5.631972 6.806418 38 H 11.022540 9.126326 10.880917 7.017246 8.931438 39 H 9.437265 7.385146 9.495122 5.012523 8.081797 40 H 7.130545 6.482101 7.592332 2.756340 5.633059 41 H 3.363428 5.278292 4.255455 3.182952 4.521410 42 H 3.383810 7.965835 4.849065 6.933382 6.052595 43 H 2.132515 7.984631 4.102600 6.554028 4.562904 44 H 2.800513 5.158917 2.676928 3.644986 2.560714 45 H 4.099164 4.603030 3.783534 2.559565 3.028973 46 H 4.242066 7.415973 6.260380 2.653052 3.060131 47 H 4.428571 8.596703 6.840285 3.880950 2.513985 48 H 3.069169 7.887752 5.750844 3.754123 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950989 2.470144 0.000000 41 H 8.221102 8.814529 10.098899 7.350833 5.456105 42 H 11.091093 12.233097 13.909596 11.582286 9.502366 43 H 9.723633 11.145086 13.113315 11.540838 9.239075 44 H 6.055938 7.086869 9.032285 8.286683 6.107861 45 H 4.864920 5.513061 7.318604 6.656007 4.598997 46 H 5.798751 6.885335 8.468894 6.399607 4.061886 47 H 5.351651 6.963113 8.869821 7.555737 5.164684 48 H 6.691879 8.110822 9.929607 8.105652 5.719896 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479375 5.975362 4.514483 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490864 6.386964 6.050424 4.763256 4.411886 47 H 4.893536 6.869835 5.982843 4.908567 4.829302 48 H 3.558061 5.131265 4.544452 4.417575 4.745177 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298763 0.0724515 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445112955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000041 0.000020 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000038 0.000021 -0.000020 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3039. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3136 1665. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3039. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2426 565. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000554 0.000000201 2 9 0.000000353 0.000001116 0.000000684 3 9 -0.000000442 0.000000392 -0.000000067 4 8 -0.000000144 -0.000000102 -0.000000100 5 7 0.000000680 -0.000000064 0.000000536 6 7 0.000000760 -0.000000632 0.000000212 7 7 0.000001061 -0.000000606 0.000000495 8 7 -0.000000190 0.000000174 -0.000000118 9 7 -0.000000465 -0.000002146 -0.000001165 10 6 0.000000987 -0.000000744 0.000000246 11 6 0.000001021 -0.000000139 0.000000352 12 6 0.000000508 0.000000142 0.000000360 13 6 0.000000054 0.000000289 0.000000098 14 6 -0.000000174 0.000000656 0.000000188 15 6 -0.000000759 0.000000815 -0.000000076 16 6 -0.000000223 0.000000532 0.000000049 17 6 -0.000000078 0.000000340 0.000000106 18 6 -0.000000191 -0.000000096 -0.000000104 19 6 -0.000000427 -0.000001793 -0.000000974 20 6 -0.000000212 -0.000000504 -0.000000299 21 6 -0.000000110 -0.000000754 -0.000000335 22 6 -0.000000123 -0.000001111 -0.000000547 23 6 -0.000000348 -0.000001364 -0.000000800 24 6 -0.000000491 -0.000001199 -0.000000738 25 6 -0.000000406 -0.000000692 -0.000000572 26 6 -0.000000013 0.000000562 0.000000219 27 6 -0.000000206 0.000000355 0.000000030 28 6 -0.000000154 0.000000554 0.000000065 29 6 -0.000000076 0.000000956 0.000000363 30 6 0.000000135 0.000001145 0.000000558 31 6 0.000000148 0.000000990 0.000000505 32 1 0.000001027 -0.000001186 0.000000142 33 1 0.000000950 0.000000203 0.000000679 34 1 -0.000000098 -0.000000070 -0.000000140 35 1 0.000000053 0.000001081 0.000000454 36 1 -0.000000008 0.000000286 0.000000094 37 1 0.000000079 -0.000000506 -0.000000157 38 1 -0.000000026 -0.000001261 -0.000000523 39 1 -0.000000655 -0.000001364 -0.000000956 40 1 -0.000000556 -0.000000623 -0.000000604 41 1 -0.000000309 0.000000061 -0.000000161 42 1 -0.000000080 0.000001105 0.000000397 43 1 0.000000277 0.000001457 0.000000757 44 1 0.000000687 0.000000510 0.000000606 45 1 0.000000525 -0.000000003 0.000000355 46 1 -0.000000818 0.000000568 -0.000000282 47 1 -0.000000801 0.000001077 -0.000000043 48 1 -0.000000690 0.000001038 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002146 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 0.000000262 RMS 0.000000044 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= -2.27D-12 DEPred=-8.70D-12 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-7.65628163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362070D-03 Quartic linear search produced a step of -0.37847. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 -0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 -0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 -0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 -0.00000 0.00000 -0.00000 2.05843 R21 2.95404 0.00000 -0.00000 0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 -0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 -0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 -0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 0.00000 2.61467 R46 2.04329 0.00000 -0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 -0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 -0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 -0.00000 0.00000 0.00000 1.56253 A2 1.86250 0.00000 -0.00000 0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 0.00000 0.00000 1.90973 A4 2.11344 0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 -0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 -0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 -0.00000 0.00000 0.00000 2.12464 A11 2.15220 0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 -0.00000 0.00000 1.89712 A17 1.85734 0.00000 -0.00000 0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 0.00000 -0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A23 1.86997 0.00000 -0.00000 0.00000 -0.00000 1.86997 A24 1.91177 0.00000 -0.00000 0.00000 -0.00000 1.91177 A25 1.91413 -0.00000 -0.00000 0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 -0.00000 0.00000 1.93268 A29 1.88247 0.00000 -0.00000 0.00000 -0.00000 1.88246 A30 1.90807 -0.00000 -0.00000 0.00000 -0.00000 1.90807 A31 1.90139 0.00000 -0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 -0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 0.00000 -0.00000 0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 -0.00000 0.00000 1.93362 A36 1.89589 -0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 0.00000 1.89565 A38 1.88805 0.00000 -0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 -0.00000 -0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 0.00000 -0.00000 0.00000 -0.00000 2.14218 A41 2.15730 -0.00000 0.00000 -0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 -0.00000 0.00000 1.92820 A43 2.10933 0.00000 -0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 -0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 -0.00000 -0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 0.00000 2.08641 A47 2.20646 0.00000 -0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 -0.00000 0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 -0.00000 0.00000 2.09404 A50 2.07675 -0.00000 -0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 -0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 -0.00000 -0.00000 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2.09977 -0.00000 -0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 -0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 -0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 -0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 -0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 A85 3.14179 -0.00000 -0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 -0.00000 0.00000 -0.00000 3.11343 D3 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 -0.00000 -0.00000 -0.00000 -3.11461 D5 1.27262 -0.00000 -0.00001 0.00000 -0.00001 1.27261 D6 -0.83466 -0.00000 -0.00001 0.00000 -0.00001 -0.83467 D7 -2.93357 -0.00000 -0.00001 0.00000 -0.00001 -2.93358 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 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0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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=-2.546115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978185 7.926493 6.674000 2 9 0 -1.988323 10.819606 2.821626 3 9 0 2.368703 9.374724 -0.053917 4 8 0 1.084367 8.418124 4.471004 5 7 0 1.125684 11.198106 5.088909 6 7 0 2.144349 10.918973 5.933719 7 7 0 2.700464 12.625160 4.565919 8 7 0 -0.492535 7.381470 6.490040 9 7 0 3.769627 4.254536 11.989578 10 6 0 3.060420 11.797995 5.581506 11 6 0 1.478378 12.214631 4.284370 12 6 0 -0.101727 10.427989 5.116296 13 6 0 -0.055002 9.191339 4.180188 14 6 0 -1.351351 8.339592 4.374189 15 6 0 -1.369542 7.118383 3.444128 16 6 0 -1.478630 7.879735 5.803602 17 6 0 -2.193949 7.228488 8.034321 18 6 0 -0.874662 7.012511 7.765525 19 6 0 2.985502 4.722237 11.278217 20 6 0 0.120904 6.429457 8.682178 21 6 0 -0.114463 6.371084 10.060136 22 6 0 0.818280 5.809764 10.914037 23 6 0 2.013877 5.301491 10.396973 24 6 0 2.264289 5.361343 9.023444 25 6 0 1.322275 5.921842 8.177759 26 6 0 0.070377 9.649148 2.730456 27 6 0 1.179546 9.294252 1.966897 28 6 0 1.284304 9.733446 0.659019 29 6 0 0.321854 10.524081 0.058195 30 6 0 -0.789948 10.885356 0.808463 31 6 0 -0.892048 10.445690 2.114858 32 1 0 4.019540 11.849512 6.077645 33 1 0 0.822079 12.620323 3.528135 34 1 0 0.911361 7.972166 5.323316 35 1 0 -2.207654 8.975373 4.141051 36 1 0 -2.744223 7.002657 8.934923 37 1 0 -1.027494 6.781878 10.475333 38 1 0 0.628983 5.770636 11.980293 39 1 0 3.191447 4.967017 8.624152 40 1 0 1.510908 5.962829 7.112280 41 1 0 1.954268 8.676514 2.399718 42 1 0 0.442379 10.846397 -0.968794 43 1 0 -1.578162 11.502461 0.394362 44 1 0 -0.929915 11.080873 4.842123 45 1 0 -0.239438 10.104766 6.147352 46 1 0 -0.487741 6.499149 3.617009 47 1 0 -2.260816 6.514971 3.627519 48 1 0 -1.377716 7.428442 2.397911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918407 0.000000 3 F 8.715013 5.416651 0.000000 4 O 4.647496 4.234263 4.799949 0.000000 5 N 5.482491 3.870513 5.596291 2.848124 0.000000 6 N 5.978571 5.174357 6.187634 3.085018 1.352516 7 N 7.666064 5.318581 5.658469 4.507763 2.188592 8 N 2.551342 5.245514 7.415060 2.763653 4.375900 9 N 9.341927 12.661180 13.161484 9.004168 10.140159 10 C 7.255813 5.836436 6.173225 4.069585 2.084640 11 C 6.630190 4.012945 5.261034 3.821458 1.343503 12 C 4.118002 2.996351 5.826104 2.421317 1.449264 13 C 4.045236 2.869613 4.882174 1.407336 2.499381 14 C 2.847169 2.994438 5.875238 2.438906 3.849367 15 C 3.697681 3.803873 5.594808 2.960654 5.057232 16 C 1.734486 4.218390 7.165717 2.938475 4.278414 17 C 1.718345 6.333293 9.531197 4.985962 5.954265 18 C 2.539999 6.338482 8.788807 4.082574 5.355825 19 C 8.187284 11.551224 12.265534 7.975716 9.148952 20 C 3.984752 7.620257 9.489286 4.755738 6.054847 21 C 4.699586 8.700386 10.838912 6.071734 7.039261 22 C 6.072199 9.922835 11.636527 6.956078 7.941086 23 C 6.758094 10.190833 11.222220 6.759770 7.983389 24 C 6.291534 9.291926 9.925553 5.608996 7.130553 25 C 4.977336 7.977237 8.987652 4.475272 6.117074 26 C 5.273786 2.369921 3.620821 2.360742 3.012514 27 C 6.427621 3.618378 2.346115 2.654659 3.657119 28 C 7.590382 4.070221 1.346432 4.037485 4.668438 29 C 7.836236 3.613972 2.350146 4.948673 5.138923 30 C 6.924434 2.343768 3.605938 4.797342 4.699965 31 C 5.611070 1.356890 4.059933 3.683567 3.671832 32 H 8.044493 6.910627 6.815121 4.792802 3.126712 33 H 6.809590 3.411758 5.075141 4.314658 2.133282 34 H 4.117646 4.772267 5.745054 0.977366 3.241538 35 H 2.847754 2.278198 6.220955 3.355115 4.117052 36 H 2.453566 7.246578 10.609805 6.048820 6.882572 37 H 4.423287 8.706646 11.363191 6.571851 7.290597 38 H 6.768761 10.780704 12.682204 7.975337 8.786087 39 H 7.115191 9.734070 9.767991 5.796427 7.455990 40 H 4.919351 7.364958 7.983183 3.631356 5.625882 41 H 6.569712 4.507202 2.584488 2.261353 3.778455 42 H 8.867830 4.502923 2.591051 5.991666 6.106257 43 H 7.360807 2.554630 4.506214 5.763784 5.426065 44 H 4.183456 2.295843 6.145163 3.359359 2.073676 45 H 3.538781 3.824925 6.766912 2.721647 2.044321 46 H 4.193425 4.642276 5.468446 2.623604 5.181681 47 H 3.433375 4.387893 6.569901 3.940014 5.961190 48 H 4.592875 3.471652 4.882123 3.367349 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447086 6.433799 0.000000 9 N 9.150392 11.239269 7.628149 0.000000 10 C 1.317543 1.358377 5.740611 9.923212 0.000000 11 C 2.200591 1.319582 5.666474 11.312965 2.087823 12 C 2.440103 3.603158 3.364696 10.017031 3.477428 13 C 3.301020 4.419560 2.966896 9.999318 4.296999 14 C 4.615762 5.900852 2.476365 10.045210 5.734273 15 C 5.743690 6.938873 3.180556 10.374844 6.789088 16 C 4.730737 6.443272 1.300711 8.885525 6.000422 17 C 6.070670 8.069025 2.302828 7.749367 7.382756 18 C 5.265965 7.383823 1.381671 6.857002 6.569297 19 C 8.226222 10.372675 6.488058 1.157424 9.084298 20 C 5.639513 7.873021 2.467409 5.383526 6.861204 21 C 6.543152 8.787702 3.729531 4.825835 7.719415 22 C 7.257137 9.502150 4.874448 3.505135 8.325983 23 C 7.175915 9.386625 5.086505 2.591364 8.154051 24 C 6.359877 8.533628 4.254307 3.505569 7.342428 25 C 5.539209 7.738169 2.876186 4.826946 6.655137 26 C 4.021779 4.375263 4.426478 11.336562 4.656864 27 C 4.393887 4.490329 5.187814 11.513531 4.782449 28 C 5.474268 5.062745 6.533740 12.828751 5.625641 29 C 6.164350 5.512884 7.204711 13.912305 6.295201 30 C 5.905885 5.415567 6.681765 13.775878 6.200015 31 C 4.901776 4.864559 5.356423 12.552757 5.428479 32 H 2.098323 2.151024 6.363355 9.627932 1.081073 33 H 3.229524 2.146008 6.160087 12.258485 3.146860 34 H 3.252157 5.042310 1.918617 8.150430 4.395690 35 H 5.092266 6.131157 3.316611 10.936799 6.147740 36 H 6.945710 8.963557 3.345303 7.701514 8.242242 37 H 6.913928 9.108391 4.065496 5.629633 8.113077 38 H 8.084724 10.307691 5.830564 3.487448 9.120605 39 H 6.615181 8.680868 4.894460 3.488268 7.479112 40 H 5.133577 7.230881 2.532490 5.639868 6.228436 41 H 4.189739 4.565198 4.939101 10.715168 4.592492 42 H 7.109617 6.236665 8.277317 14.914510 7.118013 43 H 6.699405 6.080212 7.437637 14.682653 6.964930 44 H 3.266327 3.954841 4.073391 10.943980 4.121132 45 H 2.528045 4.182863 2.756417 9.188547 3.751835 46 H 5.641798 6.970875 3.005465 9.657297 6.672815 47 H 6.642233 7.926494 3.474430 10.554611 7.748804 48 H 6.090212 6.952531 4.187036 11.338822 6.994664 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544344 1.563211 0.000000 15 C 5.898170 3.918800 2.562606 1.535154 0.000000 16 C 5.462902 2.976887 2.526360 1.506947 2.481668 17 C 7.239457 4.809269 4.825165 3.916770 4.664937 18 C 6.687099 4.391052 4.274783 3.672810 4.350929 19 C 10.359599 8.947394 8.921858 8.919593 9.277978 20 C 7.392679 5.362214 5.284586 4.937096 5.489373 21 C 8.369209 6.395326 6.521591 6.142874 6.775340 22 C 9.241783 7.469152 7.585670 7.340091 7.892945 23 C 9.243494 7.657827 7.619684 7.538484 7.942963 24 C 8.369232 6.821637 6.595839 6.599877 6.886267 25 C 7.401489 5.630782 5.344817 5.240318 5.575379 26 C 3.313430 2.515640 1.525462 2.537343 2.997911 27 C 3.740134 3.584095 2.536407 3.621032 3.662577 28 C 4.397399 4.719194 3.806082 4.763612 4.651698 29 C 4.696388 5.076715 4.348454 5.118536 5.091576 30 C 4.358234 4.386371 3.844265 4.417068 4.633870 31 C 3.668086 3.103796 2.557271 3.122689 3.614683 32 H 3.131557 4.464276 5.221888 6.638356 7.639450 33 H 1.080373 2.860420 3.598942 4.874861 5.922973 34 H 4.404479 2.664634 1.930539 2.481070 3.076168 35 H 4.909193 2.737906 2.163813 1.091708 2.153264 36 H 8.162272 5.770408 5.884704 4.952553 5.661446 37 H 8.609427 6.547553 6.810293 6.305181 7.047558 38 H 10.073420 8.327025 8.544629 8.268862 8.869985 39 H 8.619526 7.278205 6.937804 7.076260 7.229360 40 H 6.861717 5.149970 4.633843 4.619379 4.804959 41 H 4.036912 3.830741 2.733548 3.865123 3.816580 42 H 5.526400 6.123678 5.431264 6.168388 6.054340 43 H 4.998178 5.062708 4.689753 5.088635 5.344599 44 H 2.719627 1.089644 2.184942 2.812684 4.224807 45 H 3.297442 1.089273 2.176718 2.737937 4.183664 46 H 6.080932 4.222872 2.784299 2.169418 1.091289 47 H 6.848296 4.710609 3.511980 2.171149 1.091836 48 H 5.884183 4.244414 2.834412 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027099 2.500914 3.716477 1.399133 22 C 5.973033 4.402166 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792163 24 C 5.542483 4.933606 3.763207 2.452062 2.418972 25 C 4.161134 3.753895 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761673 10.287693 6.766976 27 C 4.877199 7.243030 6.561265 10.529268 7.377179 28 C 6.126728 8.530425 7.909934 11.864808 8.754481 29 C 6.576018 8.989370 8.553695 12.909117 9.548791 30 C 5.870218 8.219302 7.962839 12.722178 9.092858 31 C 4.531561 6.861879 6.611888 11.478696 7.764399 32 H 6.787054 7.986857 7.085106 8.883312 7.166586 33 H 5.739703 7.646831 7.230627 11.274925 8.085953 34 H 2.439524 4.188741 3.174146 7.094008 3.779779 35 H 2.120372 4.267241 4.332032 9.797815 5.703131 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742010 2.723896 4.581580 2.158339 38 H 6.858706 5.066061 4.644080 2.673057 3.401434 39 H 6.184581 5.870659 4.631903 2.673274 3.401518 40 H 3.784772 4.022190 2.686914 4.590047 2.148122 41 H 4.899600 7.145154 6.289963 9.773817 6.919522 42 H 7.639157 10.054629 9.629206 13.927027 10.618567 43 H 6.511063 8.775820 8.659596 13.610906 9.864588 44 H 3.387155 5.160308 5.010080 9.858299 6.122575 45 H 2.569927 3.956481 3.547398 8.105407 4.479184 46 H 2.769308 4.791213 4.198027 8.597380 5.102082 47 H 2.685095 4.464692 4.392272 9.448329 5.588334 48 H 3.436944 5.698714 5.407157 10.257731 6.537266 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384460 0.000000 26 C 8.031443 9.070349 9.025231 7.924659 6.718122 27 C 8.701717 9.608511 9.365064 8.151030 7.068828 28 C 10.081817 10.989899 10.723911 9.488902 8.429782 29 C 10.838661 11.845697 11.705926 10.526281 9.386627 30 C 10.316413 11.422375 11.444671 10.359970 9.132605 31 C 8.962951 10.091709 10.173525 9.140110 7.882081 32 H 7.934947 8.373609 8.096658 7.338595 6.842733 33 H 9.088296 10.046655 10.107751 9.217981 8.169385 34 H 5.104238 5.995066 5.838668 4.726283 3.538435 35 H 6.797009 8.065401 8.393765 7.543026 6.170856 36 H 2.929270 4.246329 5.260329 5.271331 4.275262 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262969 9.055515 8.680462 7.413515 6.432215 42 H 11.915359 12.911648 12.743478 11.543396 10.425204 43 H 11.040862 12.198906 12.304755 11.266712 10.006853 44 H 7.076350 8.228543 8.539527 7.771705 6.543274 45 H 5.409794 6.502853 6.797658 6.086100 4.904931 46 H 6.455201 7.444969 7.325325 6.172342 4.940636 47 H 6.782779 7.941756 8.097594 7.136065 5.821943 48 H 7.837315 8.942423 8.944932 7.838034 6.554879 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611878 6.428122 7.187727 7.198961 33 H 3.166896 3.691612 4.096284 4.084720 3.606294 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037543 4.989288 5.046446 4.094395 36 H 7.308988 8.318700 9.600877 10.029833 9.215959 37 H 8.331247 9.142021 10.507911 11.150856 10.504444 38 H 10.045616 10.629539 12.012684 12.838458 12.368651 39 H 8.148563 8.190956 9.476254 10.606184 10.581268 40 H 5.904613 6.138660 7.477532 8.484042 8.322458 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740357 3.988580 4.921046 4.976234 4.040820 45 H 3.461034 4.488503 5.708018 6.129331 5.423663 46 H 3.319634 3.649016 4.727635 5.433293 5.217094 47 H 4.007774 4.724210 5.633689 5.956780 5.404701 48 H 2.671909 3.194778 3.927231 4.236247 3.849944 31 32 33 34 35 31 C 0.000000 32 H 6.465144 0.000000 33 H 3.108796 4.161478 0.000000 34 H 4.434502 5.026291 4.983574 0.000000 35 H 2.828093 7.126641 4.779186 3.483164 0.000000 36 H 7.861191 8.797985 8.573800 5.229431 5.211596 37 H 9.129042 8.396019 9.261313 5.631983 6.806418 38 H 11.022545 9.126329 10.880923 7.017252 8.931437 39 H 9.437251 7.385064 9.495071 5.012507 8.081794 40 H 7.130531 6.482032 7.592286 2.756317 5.633056 41 H 3.363428 5.278295 4.255444 3.182952 4.521411 42 H 3.383810 7.965841 4.849058 6.933383 6.052596 43 H 2.132516 7.984636 4.102598 6.554029 4.562906 44 H 2.800512 5.158917 2.676930 3.644984 2.560713 45 H 4.099163 4.603030 3.783536 2.559562 3.028969 46 H 4.242064 7.415976 6.260376 2.653064 3.060131 47 H 4.428569 8.596703 6.840281 3.880960 2.513985 48 H 3.069166 7.887754 5.750838 3.754131 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317059 0.000000 38 H 4.708574 2.455897 0.000000 39 H 6.282721 4.951772 4.298338 0.000000 40 H 4.744408 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814540 10.098908 7.350820 5.456088 42 H 11.091095 12.233106 13.909602 11.582275 9.502355 43 H 9.723638 11.145094 13.113318 11.540825 9.239063 44 H 6.055954 7.086885 9.032290 8.286652 6.107831 45 H 4.864934 5.513079 7.318609 6.655972 4.598960 46 H 5.798745 6.885338 8.468904 6.399635 4.061915 47 H 5.351641 6.963108 8.869825 7.555770 5.164718 48 H 6.691873 8.110823 9.929613 8.105673 5.719916 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479375 5.975360 4.514481 0.000000 45 H 4.571325 7.187102 6.069813 1.770076 0.000000 46 H 3.490864 6.386962 6.050421 4.763257 4.411889 47 H 4.893536 6.869833 5.982841 4.908567 4.829302 48 H 3.558062 5.131263 4.544449 4.417573 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724517 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4447997003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3509 3339. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000037 0.000000727 0.000000261 2 9 0.000000345 0.000001124 0.000000690 3 9 -0.000000426 0.000000399 -0.000000070 4 8 -0.000000168 -0.000000090 -0.000000114 5 7 0.000000738 -0.000000151 0.000000351 6 7 0.000000781 -0.000000658 0.000000240 7 7 0.000001002 -0.000000558 0.000000404 8 7 -0.000000186 0.000000020 -0.000000013 9 7 -0.000000576 -0.000002123 -0.000001262 10 6 0.000000945 -0.000000770 0.000000293 11 6 0.000001030 -0.000000048 0.000000525 12 6 0.000000446 0.000000118 0.000000347 13 6 0.000000114 0.000000301 0.000000177 14 6 -0.000000167 0.000000595 0.000000154 15 6 -0.000000720 0.000000873 -0.000000062 16 6 -0.000000240 0.000000466 0.000000071 17 6 -0.000000033 0.000000343 0.000000090 18 6 -0.000000135 -0.000000081 -0.000000169 19 6 -0.000000097 -0.000001966 -0.000000684 20 6 -0.000000209 -0.000000493 -0.000000325 21 6 -0.000000086 -0.000000650 -0.000000404 22 6 -0.000000289 -0.000000995 -0.000000469 23 6 -0.000000454 -0.000001319 -0.000000858 24 6 -0.000000501 -0.000001228 -0.000000985 25 6 -0.000000487 -0.000000741 -0.000000583 26 6 -0.000000031 0.000000541 0.000000228 27 6 -0.000000166 0.000000385 0.000000024 28 6 -0.000000182 0.000000572 0.000000079 29 6 -0.000000072 0.000000950 0.000000354 30 6 0.000000141 0.000001135 0.000000548 31 6 0.000000161 0.000000958 0.000000476 32 1 0.000001041 -0.000001176 0.000000152 33 1 0.000000972 0.000000189 0.000000692 34 1 -0.000000171 -0.000000068 -0.000000170 35 1 0.000000022 0.000001071 0.000000414 36 1 -0.000000022 0.000000313 0.000000098 37 1 0.000000131 -0.000000455 -0.000000138 38 1 0.000000011 -0.000001214 -0.000000485 39 1 -0.000000652 -0.000001457 -0.000000959 40 1 -0.000000566 -0.000000683 -0.000000565 41 1 -0.000000313 0.000000090 -0.000000158 42 1 -0.000000089 0.000001101 0.000000400 43 1 0.000000260 0.000001437 0.000000751 44 1 0.000000677 0.000000507 0.000000609 45 1 0.000000542 0.000000024 0.000000342 46 1 -0.000000799 0.000000569 -0.000000272 47 1 -0.000000794 0.000001077 -0.000000035 48 1 -0.000000690 0.000001036 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 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 0.000000430 RMS 0.000000087 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= -3.27D-11 DEPred=-2.55D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.63905349D-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= 2.88362067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 -0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 -0.00000 0.00000 -0.00000 -0.00000 2.04161 R18 2.93230 0.00000 0.00000 -0.00000 -0.00000 2.93229 R19 2.05913 0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 0.00000 0.00000 -0.00000 -0.00000 2.90102 R24 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 -0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 -0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 -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 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.959521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978167 7.926538 6.674016 2 9 0 -1.988331 10.819579 2.821609 3 9 0 2.368731 9.374743 -0.053902 4 8 0 1.084376 8.418138 4.471013 5 7 0 1.125661 11.198125 5.088907 6 7 0 2.144328 10.919004 5.933720 7 7 0 2.700420 12.625207 4.565929 8 7 0 -0.492531 7.381459 6.490036 9 7 0 3.769609 4.254465 11.989558 10 6 0 3.060386 11.798044 5.581514 11 6 0 1.478342 12.214661 4.284374 12 6 0 -0.101740 10.427993 5.116291 13 6 0 -0.054998 9.191340 4.180188 14 6 0 -1.351342 8.339584 4.374187 15 6 0 -1.369518 7.118369 3.444133 16 6 0 -1.478623 7.879737 5.803603 17 6 0 -2.193932 7.228534 8.034337 18 6 0 -0.874653 7.012524 7.765530 19 6 0 2.985489 4.722183 11.278202 20 6 0 0.120909 6.429456 8.682178 21 6 0 -0.114429 6.371137 10.060143 22 6 0 0.818309 5.809800 10.914040 23 6 0 2.013870 5.301455 10.396963 24 6 0 2.264252 5.361254 9.023426 25 6 0 1.322246 5.921771 8.177746 26 6 0 0.070383 9.649146 2.730455 27 6 0 1.179562 9.294262 1.966904 28 6 0 1.284322 9.733453 0.659025 29 6 0 0.321865 10.524072 0.058193 30 6 0 -0.789946 10.885335 0.808453 31 6 0 -0.892048 10.445674 2.114848 32 1 0 4.019503 11.849574 6.077656 33 1 0 0.822038 12.620345 3.528140 34 1 0 0.911367 7.972173 5.323321 35 1 0 -2.207648 8.975357 4.141041 36 1 0 -2.744201 7.002724 8.934948 37 1 0 -1.027431 6.781986 10.475349 38 1 0 0.629035 5.770714 11.980302 39 1 0 3.191383 4.966872 8.624125 40 1 0 1.510854 5.962718 7.112262 41 1 0 1.954290 8.676536 2.399733 42 1 0 0.442392 10.846385 -0.968797 43 1 0 -1.578165 11.502428 0.394344 44 1 0 -0.929935 11.080867 4.842113 45 1 0 -0.239451 10.104772 6.147348 46 1 0 -0.487713 6.499144 3.617020 47 1 0 -2.260787 6.514950 3.627524 48 1 0 -1.377691 7.428423 2.397914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918384 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647488 4.234263 4.799950 0.000000 5 N 5.482450 3.870515 5.596287 2.848127 0.000000 6 N 5.978533 5.174359 6.187626 3.085019 1.352516 7 N 7.666021 5.318584 5.658478 4.507776 2.188592 8 N 2.551342 5.245517 7.415061 2.763655 4.375916 9 N 9.341926 12.661196 13.161483 9.004175 10.140210 10 C 7.255773 5.836438 6.173224 4.069594 2.084640 11 C 6.630148 4.012948 5.261043 3.821470 1.343503 12 C 4.117963 2.996353 5.826102 2.421317 1.449264 13 C 4.045222 2.869612 4.882174 1.407336 2.499382 14 C 2.847170 2.994434 5.875242 2.438907 3.849367 15 C 3.697706 3.803869 5.594817 2.960655 5.057233 16 C 1.734486 4.218384 7.165720 2.938475 4.278409 17 C 1.718345 6.333278 9.531197 4.985954 5.954234 18 C 2.539999 6.338478 8.788807 4.082570 5.355821 19 C 8.187284 11.551238 12.265533 7.975722 9.148998 20 C 3.984752 7.620259 9.489284 4.755737 6.054860 21 C 4.699588 8.700375 10.838895 6.071715 7.039235 22 C 6.072200 9.922830 11.636511 6.956063 7.941076 23 C 6.758093 10.190843 11.222218 6.759774 7.983426 24 C 6.291532 9.291949 9.925567 5.609020 7.130630 25 C 4.977333 7.977258 8.987668 4.475298 6.117146 26 C 5.273776 2.369921 3.620821 2.360742 3.012514 27 C 6.427619 3.618378 2.346115 2.654660 3.657117 28 C 7.590381 4.070221 1.346432 4.037485 4.668436 29 C 7.836231 3.613973 2.350146 4.948673 5.138922 30 C 6.924423 2.343768 3.605938 4.797343 4.699966 31 C 5.611056 1.356890 4.059933 3.683567 3.671833 32 H 8.044454 6.910629 6.815119 4.792810 3.126712 33 H 6.809547 3.411762 5.075157 4.314671 2.133282 34 H 4.117637 4.772267 5.745053 0.977366 3.241549 35 H 2.847751 2.278192 6.220957 3.355115 4.117050 36 H 2.453566 7.246561 10.609805 6.048811 6.882532 37 H 4.423291 8.706619 11.363161 6.571816 7.290531 38 H 6.768764 10.780692 12.682178 7.975312 8.786054 39 H 7.115187 9.734105 9.768021 5.796468 7.456103 40 H 4.919345 7.364991 7.983218 3.631413 5.625995 41 H 6.569713 4.507202 2.584488 2.261354 3.778451 42 H 8.867825 4.502923 2.591051 5.991667 6.106256 43 H 7.360793 2.554630 4.506213 5.763784 5.426067 44 H 4.183410 2.295846 6.145163 3.359359 2.073676 45 H 3.538735 3.824928 6.766909 2.721645 2.044321 46 H 4.193452 4.642273 5.468456 2.623605 5.181684 47 H 3.433413 4.387889 6.569912 3.940014 5.961191 48 H 4.592896 3.471648 4.882134 3.367350 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447104 6.433818 0.000000 9 N 9.150454 11.239339 7.628149 0.000000 10 C 1.317543 1.358377 5.740631 9.923286 0.000000 11 C 2.200591 1.319582 5.666491 11.313022 2.087823 12 C 2.440103 3.603158 3.364708 10.017065 3.477429 13 C 3.301020 4.419566 2.966901 9.999330 4.297003 14 C 4.615762 5.900857 2.476364 10.045208 5.734276 15 C 5.743691 6.938883 3.180543 10.374819 6.789094 16 C 4.730735 6.443270 1.300711 8.885526 6.000421 17 C 6.070639 8.068991 2.302828 7.749366 7.382724 18 C 5.265963 7.383820 1.381670 6.857002 6.569296 19 C 8.226278 10.372737 6.488059 1.157424 9.084364 20 C 5.639530 7.873037 2.467409 5.383526 6.861222 21 C 6.543123 8.787671 3.729527 4.825836 7.719384 22 C 7.257127 9.502138 4.874446 3.505136 8.325972 23 C 7.175961 9.386674 5.086505 2.591364 8.154103 24 C 6.359973 8.533729 4.254309 3.505570 7.342537 25 C 5.539297 7.738258 2.876190 4.826946 6.655233 26 C 4.021777 4.375271 4.426480 11.336571 4.656867 27 C 4.393881 4.490338 5.187816 11.513535 4.782450 28 C 5.474262 5.062754 6.533741 12.828754 5.625641 29 C 6.164346 5.512892 7.204712 13.912311 6.295203 30 C 5.905883 5.415574 6.681766 13.775888 6.200017 31 C 4.901775 4.864565 5.356426 12.552769 5.428481 32 H 2.098323 2.151024 6.363376 9.628017 1.081073 33 H 3.229524 2.146008 6.160102 12.258537 3.146860 34 H 3.252168 5.042329 1.918618 8.150436 4.395706 35 H 5.092265 6.131156 3.316613 10.936802 6.147740 36 H 6.945670 8.963512 3.345303 7.701512 8.242198 37 H 6.913853 9.108312 4.065489 5.629634 8.112995 38 H 8.084687 10.307649 5.830560 3.487449 9.120562 39 H 6.615322 8.681019 4.894464 3.488268 7.479274 40 H 5.133715 7.231019 2.532497 5.639869 6.228584 41 H 4.189730 4.565207 4.939103 10.715169 4.592493 42 H 7.109613 6.236673 8.277318 14.914515 7.118014 43 H 6.699405 6.080218 7.437638 14.682665 6.964932 44 H 3.266328 3.954838 4.073401 10.944014 4.121130 45 H 2.528046 4.182861 2.756432 9.188584 3.751834 46 H 5.641799 6.970887 3.005449 9.657264 6.672824 47 H 6.642234 7.926501 3.474413 10.554576 7.748809 48 H 6.090213 6.952542 4.187025 11.338798 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391527 1.551704 0.000000 14 C 4.799104 2.544342 1.563212 0.000000 15 C 5.898178 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976880 2.526358 1.506947 2.481669 17 C 7.239425 4.809241 4.825154 3.916770 4.664951 18 C 6.687096 4.391047 4.274780 3.672808 4.350926 19 C 10.359650 8.947425 8.921868 8.919592 9.277954 20 C 7.392692 5.362222 5.284587 4.937094 5.489362 21 C 8.369181 6.395305 6.521576 6.142868 6.775337 22 C 9.241772 7.469143 7.585660 7.340086 7.892937 23 C 9.243535 7.657852 7.619692 7.538481 7.942942 24 C 8.369316 6.821691 6.595865 6.599878 6.886236 25 C 7.401565 5.630833 5.344843 5.240319 5.575350 26 C 3.313439 2.515640 1.525462 2.537343 2.997914 27 C 3.740143 3.584093 2.536407 3.621035 3.662584 28 C 4.397408 4.719193 3.806082 4.763615 4.651705 29 C 4.696397 5.076715 4.348454 5.118537 5.091580 30 C 4.358241 4.386372 3.844265 4.417067 4.633870 31 C 3.668093 3.103797 2.557271 3.122688 3.614683 32 H 3.131557 4.464276 5.221891 6.638359 7.639456 33 H 1.080373 2.860419 3.598950 4.874864 5.922983 34 H 4.404495 2.664639 1.930540 2.481068 3.076161 35 H 4.909191 2.737904 2.163812 1.091708 2.153264 36 H 8.162229 5.770374 5.884691 4.952554 5.661464 37 H 8.609356 6.547501 6.810261 6.305173 7.047565 38 H 10.073384 8.327000 8.544610 8.268855 8.869982 39 H 8.619651 7.278283 6.937845 7.076263 7.229320 40 H 6.861836 5.150053 4.633891 4.619384 4.804918 41 H 4.036920 3.830738 2.733548 3.865127 3.816590 42 H 5.526408 6.123678 5.431264 6.168389 6.054344 43 H 4.998185 5.062709 4.689753 5.088633 5.344597 44 H 2.719624 1.089644 2.184942 2.812681 4.224805 45 H 3.297441 1.089273 2.176717 2.737936 4.183662 46 H 6.080943 4.222872 2.784299 2.169418 1.091289 47 H 6.848302 4.710607 3.511981 2.171148 1.091836 48 H 5.884193 4.244414 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717524 3.027103 2.500914 3.716478 1.399133 22 C 5.973031 4.402168 3.771708 2.451978 2.418997 23 C 6.320126 5.196270 4.265649 1.433940 2.792162 24 C 5.542484 4.933603 3.763207 2.452063 2.418972 25 C 4.161135 3.753891 2.487173 3.717287 1.398358 26 C 3.869686 6.254411 5.761670 10.287701 6.766976 27 C 4.877201 7.243027 6.561264 10.529272 7.377179 28 C 6.126730 8.530422 7.909933 11.864811 8.754480 29 C 6.576018 8.989365 8.553693 12.909122 9.548790 30 C 5.870215 8.219293 7.962836 12.722186 9.092859 31 C 4.531558 6.861868 6.611884 11.478706 7.764400 32 H 6.787054 7.986825 7.085106 8.883388 7.166607 33 H 5.739699 7.646798 7.230622 11.274971 8.085964 34 H 2.439522 4.188734 3.174142 7.094014 3.779778 35 H 2.120371 4.267240 4.332033 9.797818 5.703133 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820149 2.742019 2.723896 4.581581 2.158338 38 H 6.858703 5.066066 4.644080 2.673057 3.401434 39 H 6.184584 5.870654 4.631903 2.673274 3.401518 40 H 3.784775 4.022182 2.686912 4.590048 2.148122 41 H 4.899603 7.145154 6.289963 9.773817 6.919521 42 H 7.639156 10.054625 9.629204 13.927031 10.618566 43 H 6.511059 8.775810 8.659593 13.610916 9.864588 44 H 3.387146 5.160277 5.010073 9.858329 6.122581 45 H 2.569920 3.956446 3.547392 8.105441 4.479193 46 H 2.769311 4.791230 4.198024 8.597350 5.102068 47 H 2.685097 4.464715 4.392270 9.448296 5.588320 48 H 3.436945 5.698726 5.407154 10.257709 6.537256 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422059 1.397452 0.000000 25 C 2.410266 2.784564 2.405839 1.384461 0.000000 26 C 8.031428 9.070338 9.025237 7.924681 6.718144 27 C 8.701701 9.608497 9.365066 8.151049 7.068848 28 C 10.081800 10.989884 10.723912 9.488919 8.429800 29 C 10.838645 11.845684 11.705929 10.526299 9.386644 30 C 10.316399 11.422366 11.444677 10.359990 9.132623 31 C 8.962938 10.091701 10.173533 9.140131 7.882101 32 H 7.934915 8.373597 8.096718 7.338717 6.842837 33 H 9.088270 10.046645 10.107787 9.218056 8.169452 34 H 5.104220 5.995053 5.838672 4.726307 3.538462 35 H 6.797007 8.065401 8.393767 7.543031 6.170861 36 H 2.929277 4.246333 5.260327 5.271324 4.275254 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868139 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262950 9.055499 8.680462 7.413534 6.432235 42 H 11.915344 12.911635 12.743481 11.543412 10.425220 43 H 11.040849 12.198898 12.304762 11.266732 10.006871 44 H 7.076330 8.228536 8.539552 7.771756 6.543320 45 H 5.409772 6.502845 6.797686 6.086158 4.904988 46 H 6.455196 7.444957 7.325298 6.172303 4.940600 47 H 6.782781 7.941749 8.097565 7.136018 5.821899 48 H 7.837311 8.942413 8.944912 7.838006 6.554854 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625050 5.611878 6.428122 7.187727 7.198962 33 H 3.166909 3.691628 4.096300 4.084736 3.606307 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762820 4.037544 4.989289 5.046445 4.094392 36 H 7.308979 8.318696 9.600874 10.029827 9.215949 37 H 8.331217 9.141990 10.507882 11.150827 10.504416 38 H 10.045596 10.629516 12.012661 12.838437 12.368633 39 H 8.148599 8.190990 9.476285 10.606215 10.581300 40 H 5.904654 6.138700 7.477568 8.484075 8.322491 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988579 4.921046 4.976235 4.040823 45 H 3.461033 4.488501 5.708017 6.129331 5.423664 46 H 3.319636 3.649023 4.727642 5.433297 5.217094 47 H 4.007777 4.724218 5.633698 5.956784 5.404702 48 H 2.671912 3.194787 3.927240 4.236252 3.849945 31 32 33 34 35 31 C 0.000000 32 H 6.465146 0.000000 33 H 3.108807 4.161478 0.000000 34 H 4.434502 5.026308 4.983590 0.000000 35 H 2.828090 7.126641 4.779183 3.483163 0.000000 36 H 7.861179 8.797941 8.573757 5.229423 5.211594 37 H 9.129014 8.395933 9.261247 5.631951 6.806412 38 H 11.022528 9.126283 10.880889 7.017231 8.931435 39 H 9.437285 7.385247 9.495183 5.012545 8.081802 40 H 7.130566 6.482191 7.592391 2.756375 5.633064 41 H 3.363428 5.278294 4.255458 3.182952 4.521413 42 H 3.383810 7.965841 4.849073 6.933382 6.052595 43 H 2.132515 7.984638 4.102608 6.554028 4.562902 44 H 2.800514 5.158916 2.676926 3.644988 2.560709 45 H 4.099165 4.603030 3.783533 2.559567 3.028968 46 H 4.242064 7.415984 6.260388 2.653055 3.060132 47 H 4.428569 8.596709 6.840288 3.880952 2.513986 48 H 3.069166 7.887761 5.750850 3.754125 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317080 0.000000 38 H 4.708583 2.455898 0.000000 39 H 6.282711 4.951773 4.298338 0.000000 40 H 4.744396 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814508 10.098882 7.350854 5.456132 42 H 11.091090 12.233078 13.909581 11.582304 9.502385 43 H 9.723626 11.145068 13.113303 11.540857 9.239093 44 H 6.055915 7.086835 9.032268 8.286725 6.107903 45 H 4.864893 5.513022 7.318585 6.656054 4.599048 46 H 5.798766 6.885344 8.468897 6.399585 4.061863 47 H 5.351669 6.963130 8.869829 7.555708 5.164652 48 H 6.691890 8.110827 9.929608 8.105638 5.719882 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479373 5.975361 4.514484 0.000000 45 H 4.571322 7.187102 6.069815 1.770076 0.000000 46 H 3.490874 6.386965 6.050420 4.763255 4.411887 47 H 4.893547 6.869838 5.982839 4.908564 4.829300 48 H 3.558073 5.131268 4.544447 4.417572 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724514 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4442361354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000002 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2388 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2438 618. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 4 cycles NFock= 4 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 -0.000000111 0.000000683 0.000000308 2 9 0.000000361 0.000001186 0.000000649 3 9 -0.000000364 0.000000361 -0.000000124 4 8 -0.000000114 -0.000000038 -0.000000196 5 7 0.000000659 -0.000000251 0.000000577 6 7 0.000000639 -0.000000483 0.000000173 7 7 0.000001318 -0.000000453 0.000000575 8 7 -0.000000257 0.000000244 -0.000000212 9 7 -0.000000424 -0.000002148 -0.000001115 10 6 0.000000988 -0.000000852 0.000000065 11 6 0.000000835 -0.000000364 0.000000504 12 6 0.000000662 0.000000316 0.000000373 13 6 -0.000000100 0.000000301 0.000000134 14 6 -0.000000169 0.000000714 0.000000119 15 6 -0.000000701 0.000000865 -0.000000030 16 6 0.000000144 0.000000375 0.000000202 17 6 -0.000000106 0.000000208 0.000000066 18 6 -0.000000191 -0.000000018 -0.000000088 19 6 -0.000000592 -0.000001724 -0.000001169 20 6 -0.000000248 -0.000000533 -0.000000371 21 6 -0.000000063 -0.000000718 -0.000000258 22 6 -0.000000067 -0.000001180 -0.000000590 23 6 -0.000000316 -0.000001357 -0.000000764 24 6 -0.000000487 -0.000001156 -0.000000640 25 6 -0.000000419 -0.000000770 -0.000000548 26 6 0.000000116 0.000000555 0.000000231 27 6 -0.000000227 0.000000348 0.000000078 28 6 -0.000000317 0.000000577 0.000000138 29 6 -0.000000003 0.000000971 0.000000355 30 6 0.000000112 0.000001158 0.000000554 31 6 0.000000152 0.000000931 0.000000482 32 1 0.000001030 -0.000001191 0.000000149 33 1 0.000000925 0.000000258 0.000000611 34 1 -0.000000188 -0.000000182 -0.000000097 35 1 -0.000000011 0.000000983 0.000000399 36 1 -0.000000051 0.000000259 0.000000106 37 1 0.000000045 -0.000000517 -0.000000140 38 1 -0.000000058 -0.000001266 -0.000000546 39 1 -0.000000657 -0.000001330 -0.000000969 40 1 -0.000000515 -0.000000590 -0.000000626 41 1 -0.000000330 0.000000050 -0.000000173 42 1 -0.000000090 0.000001106 0.000000392 43 1 0.000000267 0.000001470 0.000000750 44 1 0.000000668 0.000000473 0.000000615 45 1 0.000000536 0.000000037 0.000000328 46 1 -0.000000794 0.000000574 -0.000000244 47 1 -0.000000798 0.000001079 -0.000000040 48 1 -0.000000688 0.000001041 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 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 0.000000494 RMS 0.000000093 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= 7.28D-11 DEPred=-3.96D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.15730962D-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= 2.88362070D-03 Quartic linear search produced a step of -0.83812. Iteration 1 RMS(Cart)= 0.00004607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 -0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 -0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 -0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 -0.00000 0.00000 -0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 -0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 R17 2.04161 0.00000 0.00000 -0.00000 0.00000 2.04161 R18 2.93229 -0.00000 0.00000 0.00000 0.00000 2.93230 R19 2.05913 -0.00000 -0.00000 0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 R22 2.88270 0.00000 0.00000 -0.00000 -0.00000 2.88270 R23 2.90102 -0.00000 0.00000 0.00000 0.00000 2.90102 R24 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 -0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 -0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 -0.00000 0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 -0.00000 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1.86250 0.00000 -0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 -0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 -0.00000 0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 -0.00000 -0.00000 0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 -0.00000 -0.00000 0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 -0.00000 0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 -0.00000 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3.13787 D100 0.00431 -0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 -0.00000 0.00000 0.00000 -3.12683 D102 0.01500 0.00000 -0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 -0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 -0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 -0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000266 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.363184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978189 7.926477 6.673994 2 9 0 -1.988325 10.819602 2.821624 3 9 0 2.368707 9.374733 -0.053915 4 8 0 1.084364 8.418118 4.470999 5 7 0 1.125684 11.198097 5.088915 6 7 0 2.144343 10.918962 5.933733 7 7 0 2.700472 12.625147 4.565935 8 7 0 -0.492535 7.381470 6.490037 9 7 0 3.769634 4.254551 11.989580 10 6 0 3.060418 11.797982 5.581526 11 6 0 1.478387 12.214621 4.284378 12 6 0 -0.101728 10.427983 5.116295 13 6 0 -0.055004 9.191334 4.180185 14 6 0 -1.351355 8.339591 4.374186 15 6 0 -1.369556 7.118386 3.444119 16 6 0 -1.478633 7.879729 5.803598 17 6 0 -2.193949 7.228480 8.034317 18 6 0 -0.874661 7.012510 7.765521 19 6 0 2.985508 4.722251 11.278219 20 6 0 0.120908 6.429461 8.682176 21 6 0 -0.114457 6.371098 10.060134 22 6 0 0.818288 5.809781 10.914037 23 6 0 2.013882 5.301502 10.396973 24 6 0 2.264290 5.361344 9.023442 25 6 0 1.322276 5.921841 8.177757 26 6 0 0.070376 9.649147 2.730454 27 6 0 1.179546 9.294253 1.966895 28 6 0 1.284306 9.733452 0.659019 29 6 0 0.321855 10.524086 0.058196 30 6 0 -0.789948 10.885358 0.808463 31 6 0 -0.892049 10.445689 2.114856 32 1 0 4.019535 11.849498 6.077671 33 1 0 0.822094 12.620314 3.528139 34 1 0 0.911361 7.972164 5.323314 35 1 0 -2.207656 8.975377 4.141054 36 1 0 -2.744222 7.002646 8.934919 37 1 0 -1.027485 6.781897 10.475332 38 1 0 0.628994 5.770662 11.980295 39 1 0 3.191446 4.967013 8.624151 40 1 0 1.510905 5.962820 7.112277 41 1 0 1.954269 8.676517 2.399717 42 1 0 0.442382 10.846404 -0.968793 43 1 0 -1.578162 11.502462 0.394362 44 1 0 -0.929914 11.080870 4.842121 45 1 0 -0.239443 10.104758 6.147350 46 1 0 -0.487757 6.499148 3.616993 47 1 0 -2.260831 6.514977 3.627512 48 1 0 -1.377733 7.428450 2.397903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918410 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647497 4.234263 4.799948 0.000000 5 N 5.482494 3.870520 5.596291 2.848124 0.000000 6 N 5.978569 5.174364 6.187642 3.085022 1.352516 7 N 7.666068 5.318593 5.658469 4.507761 2.188592 8 N 2.551342 5.245512 7.415060 2.763650 4.375890 9 N 9.341927 12.661177 13.161483 9.004166 10.140141 10 C 7.255813 5.836446 6.173232 4.069587 2.084640 11 C 6.630197 4.012956 5.261029 3.821455 1.343503 12 C 4.118007 2.996353 5.826102 2.421317 1.449264 13 C 4.045239 2.869613 4.882174 1.407336 2.499382 14 C 2.847168 2.994434 5.875242 2.438907 3.849366 15 C 3.697675 3.803863 5.594816 2.960660 5.057234 16 C 1.734487 4.218390 7.165719 2.938475 4.278411 17 C 1.718345 6.333294 9.531198 4.985961 5.954260 18 C 2.539999 6.338480 8.788807 4.082572 5.355814 19 C 8.187284 11.551221 12.265533 7.975714 9.148934 20 C 3.984752 7.620254 9.489284 4.755735 6.054831 21 C 4.699586 8.700380 10.838908 6.071729 7.039239 22 C 6.072199 9.922829 11.636523 6.956073 7.941063 23 C 6.758094 10.190829 11.222218 6.759768 7.983370 24 C 6.291534 9.291925 9.925554 5.608995 7.130540 25 C 4.977335 7.977237 8.987653 4.475271 6.117064 26 C 5.273789 2.369921 3.620821 2.360742 3.012518 27 C 6.427624 3.618378 2.346115 2.654658 3.657120 28 C 7.590386 4.070221 1.346432 4.037484 4.668440 29 C 7.836240 3.613973 2.350146 4.948672 5.138927 30 C 6.924437 2.343768 3.605938 4.797342 4.699971 31 C 5.611073 1.356890 4.059933 3.683567 3.671838 32 H 8.044490 6.910637 6.815133 4.792806 3.126712 33 H 6.809600 3.411771 5.075128 4.314652 2.133282 34 H 4.117647 4.772267 5.745054 0.977366 3.241530 35 H 2.847753 2.278194 6.220961 3.355115 4.117047 36 H 2.453566 7.246579 10.609806 6.048819 6.882567 37 H 4.423288 8.706637 11.363185 6.571844 7.290572 38 H 6.768761 10.780696 12.682198 7.975331 8.786061 39 H 7.115190 9.734072 9.767995 5.796429 7.455982 40 H 4.919350 7.364961 7.983188 3.631360 5.625878 41 H 6.569715 4.507202 2.584488 2.261353 3.778453 42 H 8.867834 4.502923 2.591051 5.991665 6.106260 43 H 7.360811 2.554630 4.506213 5.763783 5.426072 44 H 4.183466 2.295845 6.145159 3.359359 2.073676 45 H 3.538783 3.824924 6.766911 2.721649 2.044321 46 H 4.193421 4.642267 5.468450 2.623612 5.181686 47 H 3.433365 4.387883 6.569911 3.940019 5.961191 48 H 4.592869 3.471638 4.882135 3.367357 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447071 6.433786 0.000000 9 N 9.150367 11.239238 7.628150 0.000000 10 C 1.317543 1.358377 5.740596 9.923179 0.000000 11 C 2.200591 1.319582 5.666463 11.312942 2.087823 12 C 2.440103 3.603158 3.364690 10.017023 3.477428 13 C 3.301023 4.419561 2.966893 9.999316 4.297002 14 C 4.615761 5.900852 2.476366 10.045212 5.734273 15 C 5.743695 6.938877 3.180565 10.374860 6.789094 16 C 4.730732 6.443269 1.300711 8.885526 6.000417 17 C 6.070658 8.069017 2.302828 7.749366 7.382744 18 C 5.265948 7.383808 1.381671 6.857002 6.569280 19 C 8.226197 10.372645 6.488060 1.157424 9.084266 20 C 5.639490 7.872999 2.467409 5.383526 6.861179 21 C 6.543121 8.787672 3.729530 4.825835 7.719381 22 C 7.257106 9.502117 4.874448 3.505136 8.325946 23 C 7.175889 9.386596 5.086506 2.591364 8.154019 24 C 6.359859 8.533607 4.254308 3.505570 7.342405 25 C 5.539193 7.738152 2.876188 4.826946 6.655118 26 C 4.021786 4.375268 4.426476 11.336559 4.656872 27 C 4.393894 4.490331 5.187813 11.513529 4.782456 28 C 5.474277 5.062748 6.533739 12.828750 5.625650 29 C 6.164359 5.512892 7.204710 13.912303 6.295213 30 C 5.905894 5.415578 6.681763 13.775876 6.200027 31 C 4.901784 4.864569 5.356421 12.552754 5.428489 32 H 2.098323 2.151024 6.363339 9.627893 1.081073 33 H 3.229524 2.146008 6.160079 12.258465 3.146860 34 H 3.252149 5.042300 1.918615 8.150428 4.395680 35 H 5.092260 6.131155 3.316609 10.936798 6.147736 36 H 6.945698 8.963550 3.345303 7.701512 8.242229 37 H 6.913893 9.108359 4.065493 5.629633 8.113039 38 H 8.084689 10.307653 5.830563 3.487448 9.120563 39 H 6.615169 8.680851 4.894462 3.488268 7.479096 40 H 5.133571 7.230873 2.532493 5.639869 6.228427 41 H 4.189744 4.565194 4.939100 10.715166 4.592496 42 H 7.109627 6.236674 8.277317 14.914508 7.118025 43 H 6.699414 6.080226 7.437635 14.682650 6.964943 44 H 3.266326 3.954841 4.073387 10.943973 4.121131 45 H 2.528043 4.182862 2.756408 9.188540 3.751833 46 H 5.641807 6.970879 3.005478 9.657318 6.672824 47 H 6.642236 7.926496 3.474440 10.554630 7.748807 48 H 6.090220 6.952537 4.187044 11.338839 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391520 1.551704 0.000000 14 C 4.799100 2.544342 1.563211 0.000000 15 C 5.898171 3.918800 2.562607 1.535154 0.000000 16 C 5.462901 2.976886 2.526360 1.506948 2.481669 17 C 7.239454 4.809268 4.825164 3.916770 4.664939 18 C 6.687089 4.391046 4.274781 3.672810 4.350936 19 C 10.359577 8.947386 8.921855 8.919596 9.277993 20 C 7.392662 5.362206 5.284582 4.937097 5.489384 21 C 8.369186 6.395313 6.521585 6.142873 6.775350 22 C 9.241758 7.469139 7.585664 7.340091 7.892957 23 C 9.243473 7.657818 7.619680 7.538485 7.942977 24 C 8.369216 6.821633 6.595839 6.599881 6.886282 25 C 7.401476 5.630778 5.344817 5.240321 5.575393 26 C 3.313432 2.515640 1.525462 2.537343 2.997911 27 C 3.740130 3.584093 2.536407 3.621035 3.662583 28 C 4.397397 4.719192 3.806082 4.763615 4.651703 29 C 4.696391 5.076714 4.348454 5.118538 5.091576 30 C 4.358241 4.386371 3.844265 4.417068 4.633865 31 C 3.668094 3.103797 2.557271 3.122688 3.614678 32 H 3.131557 4.464275 5.221891 6.638356 7.639458 33 H 1.080373 2.860420 3.598940 4.874861 5.922972 34 H 4.404469 2.664630 1.930538 2.481074 3.076181 35 H 4.909190 2.737899 2.163811 1.091708 2.153264 36 H 8.162269 5.770407 5.884704 4.952553 5.661447 37 H 8.609402 6.547537 6.810285 6.305179 7.047566 38 H 10.073391 8.327010 8.544622 8.268861 8.869997 39 H 8.619514 7.278203 6.937806 7.076265 7.229376 40 H 6.861711 5.149972 4.633847 4.619384 4.804973 41 H 4.036904 3.830738 2.733548 3.865126 3.816591 42 H 5.526402 6.123677 5.431264 6.168390 6.054340 43 H 4.998188 5.062708 4.689753 5.088635 5.344592 44 H 2.719629 1.089644 2.184942 2.812683 4.224805 45 H 3.297443 1.089273 2.176718 2.737932 4.183662 46 H 6.080934 4.222875 2.784300 2.169418 1.091289 47 H 6.848297 4.710607 3.511981 2.171149 1.091836 48 H 5.884185 4.244412 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027099 2.500914 3.716478 1.399133 22 C 5.973032 4.402166 3.771708 2.451978 2.418997 23 C 6.320127 5.196270 4.265649 1.433940 2.792163 24 C 5.542484 4.933605 3.763207 2.452063 2.418972 25 C 4.161135 3.753894 2.487173 3.717287 1.398358 26 C 3.869688 6.254419 5.761671 10.287691 6.766973 27 C 4.877200 7.243030 6.561264 10.529266 7.377177 28 C 6.126730 8.530426 7.909933 11.864806 8.754479 29 C 6.576019 8.989371 8.553695 12.909115 9.548789 30 C 5.870219 8.219303 7.962838 12.722175 9.092856 31 C 4.531561 6.861879 6.611886 11.478693 7.764397 32 H 6.787048 7.986842 7.085086 8.883274 7.166557 33 H 5.739704 7.646831 7.230619 11.274906 8.085940 34 H 2.439526 4.188741 3.174144 7.094006 3.779776 35 H 2.120371 4.267239 4.332030 9.797814 5.703129 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742012 2.723896 4.581581 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022188 2.686913 4.590047 2.148122 41 H 4.899601 7.145155 6.289962 9.773815 6.919520 42 H 7.639158 10.054631 9.629205 13.927025 10.618565 43 H 6.511063 8.775821 8.659595 13.610903 9.864585 44 H 3.387157 5.160311 5.010078 9.858292 6.122569 45 H 2.569924 3.956477 3.547390 8.105399 4.479174 46 H 2.769311 4.791217 4.198038 8.597401 5.102098 47 H 2.685095 4.464694 4.392281 9.448347 5.588347 48 H 3.436945 5.698715 5.407163 10.257748 6.537277 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422059 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031437 9.070344 9.025228 7.924659 6.718123 27 C 8.701713 9.608507 9.365062 8.151031 7.068829 28 C 10.081812 10.989894 10.723908 9.488903 8.429783 29 C 10.838656 11.845691 11.705924 10.526282 9.386627 30 C 10.316407 11.422370 11.444668 10.359970 9.132605 31 C 8.962945 10.091703 10.173522 9.140110 7.882081 32 H 7.934908 8.373565 8.096620 7.338568 6.842710 33 H 9.088278 10.046634 10.107732 9.217968 8.169374 34 H 5.104232 5.995060 5.838665 4.726283 3.538435 35 H 6.797004 8.065397 8.393763 7.543027 6.170857 36 H 2.929271 4.246329 5.260327 5.271328 4.275259 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390922 3.867366 3.388149 2.140541 1.082824 41 H 8.262964 9.055511 8.680460 7.413516 6.432215 42 H 11.915355 12.911643 12.743476 11.543396 10.425205 43 H 11.040856 12.198900 12.304752 11.266712 10.006853 44 H 7.076340 8.228533 8.539520 7.771703 6.543272 45 H 5.409780 6.502840 6.797649 6.086096 4.904928 46 H 6.455217 7.444987 7.325345 6.172362 4.940655 47 H 6.782792 7.941771 8.097611 7.136081 5.821958 48 H 7.837324 8.942434 8.944947 7.838050 6.554893 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625057 5.611888 6.428135 7.187741 7.198975 33 H 3.166894 3.691603 4.096274 4.084717 3.606298 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037547 4.989293 5.046450 4.094397 36 H 7.308989 8.318700 9.600878 10.029835 9.215960 37 H 8.331239 9.142013 10.507904 11.150848 10.504436 38 H 10.045609 10.629533 12.012678 12.838451 12.368643 39 H 8.148565 8.190959 9.476257 10.606187 10.581270 40 H 5.904617 6.138664 7.477536 8.484047 8.322462 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921042 4.976231 4.040818 45 H 3.461033 4.488502 5.708018 6.129331 5.423662 46 H 3.319632 3.649019 4.727636 5.433290 5.217087 47 H 4.007775 4.724216 5.633696 5.956781 5.404698 48 H 2.671910 3.194788 3.927239 4.236248 3.849938 31 32 33 34 35 31 C 0.000000 32 H 6.465155 0.000000 33 H 3.108801 4.161478 0.000000 34 H 4.434502 5.026282 4.983565 0.000000 35 H 2.828094 7.126637 4.779185 3.483165 0.000000 36 H 7.861192 8.797968 8.573802 5.229430 5.211594 37 H 9.129034 8.395976 9.261293 5.631975 6.806411 38 H 11.022537 9.126280 10.880899 7.017246 8.931432 39 H 9.437253 7.385045 9.495061 5.012509 8.081797 40 H 7.130534 6.482021 7.592281 2.756321 5.633060 41 H 3.363428 5.278302 4.255431 3.182953 4.521415 42 H 3.383810 7.965856 4.849054 6.933383 6.052601 43 H 2.132515 7.984651 4.102606 6.554029 4.562908 44 H 2.800511 5.158916 2.676932 3.644982 2.560707 45 H 4.099163 4.603028 3.783537 2.559559 3.028958 46 H 4.242058 7.415987 6.260374 2.653081 3.060132 47 H 4.428565 8.596708 6.840281 3.880972 2.513986 48 H 3.069158 7.887766 5.750836 3.754145 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317064 0.000000 38 H 4.708575 2.455898 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814533 10.098902 7.350823 5.456092 42 H 11.091097 12.233099 13.909596 11.582278 9.502359 43 H 9.723639 11.145086 13.113311 11.540827 9.239067 44 H 6.055957 7.086872 9.032277 8.286652 6.107834 45 H 4.864931 5.513061 7.318594 6.655972 4.598962 46 H 5.798748 6.885351 8.468922 6.399656 4.061934 47 H 5.351641 6.963119 8.869841 7.555787 5.164732 48 H 6.691874 8.110829 9.929624 8.105691 5.719932 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975357 4.514480 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490872 6.386958 6.050412 4.763257 4.411892 47 H 4.893547 6.869836 5.982835 4.908564 4.829299 48 H 3.558077 5.131264 4.544439 4.417568 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4449895653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000006 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000024 -0.000020 0.000020 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1364 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3283 3002. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000808 0.000000352 2 9 0.000000398 0.000001173 0.000000681 3 9 -0.000000385 0.000000355 -0.000000113 4 8 -0.000000095 -0.000000023 -0.000000155 5 7 0.000000713 -0.000000302 0.000000308 6 7 0.000000821 -0.000000554 0.000000368 7 7 0.000001176 -0.000000652 0.000000483 8 7 -0.000000230 0.000000206 -0.000000068 9 7 -0.000000455 -0.000002120 -0.000001145 10 6 0.000000950 -0.000000761 0.000000124 11 6 0.000000923 -0.000000025 0.000000514 12 6 0.000000464 0.000000259 0.000000443 13 6 -0.000000016 0.000000319 0.000000235 14 6 -0.000000184 0.000000732 0.000000152 15 6 -0.000000602 0.000000929 0.000000011 16 6 -0.000000005 0.000000346 0.000000155 17 6 -0.000000162 0.000000128 0.000000047 18 6 -0.000000136 0.000000007 -0.000000221 19 6 -0.000000469 -0.000001807 -0.000001052 20 6 -0.000000246 -0.000000530 -0.000000337 21 6 -0.000000057 -0.000000650 -0.000000272 22 6 -0.000000170 -0.000001155 -0.000000550 23 6 -0.000000333 -0.000001345 -0.000000781 24 6 -0.000000460 -0.000001131 -0.000000749 25 6 -0.000000430 -0.000000842 -0.000000586 26 6 0.000000006 0.000000552 0.000000240 27 6 -0.000000122 0.000000360 0.000000005 28 6 -0.000000298 0.000000609 0.000000101 29 6 -0.000000037 0.000000950 0.000000368 30 6 0.000000169 0.000001157 0.000000556 31 6 0.000000074 0.000000969 0.000000428 32 1 0.000001006 -0.000001199 0.000000142 33 1 0.000000963 0.000000183 0.000000620 34 1 -0.000000264 -0.000000207 -0.000000133 35 1 -0.000000060 0.000000925 0.000000328 36 1 -0.000000059 0.000000248 0.000000084 37 1 0.000000074 -0.000000541 -0.000000138 38 1 -0.000000050 -0.000001267 -0.000000525 39 1 -0.000000640 -0.000001342 -0.000000966 40 1 -0.000000516 -0.000000597 -0.000000586 41 1 -0.000000336 0.000000052 -0.000000169 42 1 -0.000000093 0.000001103 0.000000405 43 1 0.000000272 0.000001460 0.000000761 44 1 0.000000657 0.000000470 0.000000582 45 1 0.000000537 0.000000074 0.000000347 46 1 -0.000000777 0.000000557 -0.000000254 47 1 -0.000000786 0.000001081 -0.000000036 48 1 -0.000000692 0.000001044 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 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 0.000000574 RMS 0.000000100 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= -5.00D-11 DEPred=-6.36D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.00087058D-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= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27771 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 -0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92689 A19 1.91597 0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91177 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A27 1.94774 -0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14217 A41 2.15730 -0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10933 0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 0.00000 0.00000 0.00000 0.00000 2.20646 A48 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 -0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 -0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 -0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 -0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 -0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D2 3.11344 -0.00000 0.00000 -0.00001 -0.00001 3.11342 D3 0.00681 0.00000 0.00000 0.00000 0.00000 0.00682 D4 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27260 0.00000 0.00000 -0.00001 -0.00001 1.27259 D6 -0.83468 -0.00000 0.00000 -0.00001 -0.00001 -0.83469 D7 -2.93359 0.00000 0.00000 -0.00001 -0.00001 -2.93360 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 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0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000283 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.649583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978210 7.926418 6.673975 2 9 0 -1.988320 10.819631 2.821639 3 9 0 2.368677 9.374713 -0.053930 4 8 0 1.084352 8.418108 4.470991 5 7 0 1.125709 11.198075 5.088920 6 7 0 2.144356 10.918930 5.933748 7 7 0 2.700532 12.625082 4.565929 8 7 0 -0.492539 7.381486 6.490041 9 7 0 3.769658 4.254634 11.989600 10 6 0 3.060453 11.797924 5.581533 11 6 0 1.478439 12.214579 4.284370 12 6 0 -0.101717 10.427983 5.116298 13 6 0 -0.055010 9.191335 4.180185 14 6 0 -1.351367 8.339603 4.374189 15 6 0 -1.369584 7.118405 3.444113 16 6 0 -1.478642 7.879727 5.803597 17 6 0 -2.193968 7.228419 8.034295 18 6 0 -0.874671 7.012493 7.765515 19 6 0 2.985526 4.722315 11.278234 20 6 0 0.120904 6.429462 8.682174 21 6 0 -0.114489 6.371048 10.060126 22 6 0 0.818262 5.809750 10.914033 23 6 0 2.013892 5.301543 10.396982 24 6 0 2.264329 5.361437 9.023459 25 6 0 1.322308 5.921912 8.177768 26 6 0 0.070367 9.649151 2.730454 27 6 0 1.179528 9.294245 1.966888 28 6 0 1.284285 9.733445 0.659012 29 6 0 0.321842 10.524095 0.058197 30 6 0 -0.789952 10.885379 0.808472 31 6 0 -0.892052 10.445707 2.114864 32 1 0 4.019567 11.849425 6.077684 33 1 0 0.822160 12.620276 3.528120 34 1 0 0.911350 7.972162 5.323310 35 1 0 -2.207664 8.975398 4.141067 36 1 0 -2.744247 7.002556 8.934887 37 1 0 -1.027547 6.781791 10.475314 38 1 0 0.628945 5.770590 11.980285 39 1 0 3.191514 4.967163 8.624178 40 1 0 1.510960 5.962931 7.112294 41 1 0 1.954245 8.676496 2.399703 42 1 0 0.442367 10.846415 -0.968791 43 1 0 -1.578161 11.502495 0.394377 44 1 0 -0.929893 11.080884 4.842125 45 1 0 -0.239438 10.104758 6.147352 46 1 0 -0.487786 6.499161 3.616974 47 1 0 -2.260860 6.514999 3.627510 48 1 0 -1.377770 7.428476 2.397899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918441 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647506 4.234263 4.799948 0.000000 5 N 5.482544 3.870524 5.596296 2.848115 0.000000 6 N 5.978608 5.174369 6.187666 3.085024 1.352516 7 N 7.666121 5.318602 5.658455 4.507735 2.188592 8 N 2.551342 5.245510 7.415057 2.763644 4.375867 9 N 9.341927 12.661162 13.161481 9.004159 10.140080 10 C 7.255856 5.836453 6.173245 4.069574 2.084640 11 C 6.630254 4.012964 5.261008 3.821429 1.343503 12 C 4.118058 2.996351 5.826104 2.421317 1.449264 13 C 4.045257 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994438 5.875238 2.438906 3.849365 15 C 3.697645 3.803864 5.594804 2.960661 5.057231 16 C 1.734487 4.218398 7.165715 2.938474 4.278415 17 C 1.718345 6.333315 9.531196 4.985968 5.954297 18 C 2.539999 6.338487 8.788806 4.082574 5.355817 19 C 8.187285 11.551208 12.265531 7.975707 9.148879 20 C 3.984752 7.620255 9.489284 4.755734 6.054814 21 C 4.699584 8.700392 10.838923 6.071746 7.039259 22 C 6.072197 9.922835 11.636536 6.956086 7.941065 23 C 6.758094 10.190820 11.222217 6.759763 7.983325 24 C 6.291536 9.291904 9.925537 5.608970 7.130455 25 C 4.977338 7.977219 8.987635 4.475244 6.116987 26 C 5.273802 2.369922 3.620821 2.360742 3.012520 27 C 6.427629 3.618378 2.346115 2.654658 3.657123 28 C 7.590389 4.070221 1.346432 4.037484 4.668445 29 C 7.836249 3.613972 2.350146 4.948672 5.138932 30 C 6.924453 2.343768 3.605938 4.797342 4.699976 31 C 5.611093 1.356890 4.059933 3.683567 3.671842 32 H 8.044529 6.910645 6.815155 4.792795 3.126712 33 H 6.809664 3.411779 5.075083 4.314622 2.133282 34 H 4.117654 4.772266 5.745056 0.977366 3.241512 35 H 2.847758 2.278201 6.220961 3.355115 4.117049 36 H 2.453565 7.246605 10.609805 6.048828 6.882616 37 H 4.423284 8.706663 11.363211 6.571875 7.290632 38 H 6.768758 10.780709 12.682220 7.975352 8.786084 39 H 7.115194 9.734039 9.767964 5.796388 7.455861 40 H 4.919356 7.364932 7.983152 3.631304 5.625762 41 H 6.569714 4.507202 2.584488 2.261352 3.778455 42 H 8.867841 4.502923 2.591051 5.991665 6.106266 43 H 7.360830 2.554630 4.506213 5.763783 5.426078 44 H 4.183531 2.295841 6.145156 3.359359 2.073677 45 H 3.538837 3.824919 6.766915 2.721653 2.044320 46 H 4.193392 4.642264 5.468429 2.623609 5.181678 47 H 3.433314 4.387888 6.569900 3.940017 5.961189 48 H 4.592840 3.471635 4.882128 3.367362 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447042 6.433755 0.000000 9 N 9.150289 11.239143 7.628151 0.000000 10 C 1.317543 1.358377 5.740563 9.923080 0.000000 11 C 2.200591 1.319583 5.666439 11.312869 2.087823 12 C 2.440102 3.603158 3.364678 10.016990 3.477428 13 C 3.301027 4.419550 2.966887 9.999304 4.296998 14 C 4.615759 5.900846 2.476369 10.045216 5.734268 15 C 5.743696 6.938862 3.180581 10.374890 6.789087 16 C 4.730730 6.443268 1.300710 8.885527 6.000414 17 C 6.070686 8.069056 2.302828 7.749366 7.382775 18 C 5.265941 7.383805 1.381671 6.857002 6.569271 19 C 8.226125 10.372560 6.488060 1.157424 9.084176 20 C 5.639462 7.872971 2.467410 5.383526 6.861145 21 C 6.543134 8.787690 3.729533 4.825835 7.719393 22 C 7.257099 9.502111 4.874450 3.505135 8.325936 23 C 7.175828 9.386526 5.086507 2.591364 8.153944 24 C 6.359751 8.533486 4.254307 3.505570 7.342277 25 C 5.539095 7.738047 2.876186 4.826946 6.655006 26 C 4.021798 4.375260 4.426472 11.336550 4.656877 27 C 4.393913 4.490316 5.187809 11.513523 4.782463 28 C 5.474298 5.062738 6.533737 12.828745 5.625661 29 C 6.164377 5.512890 7.204708 13.912295 6.295226 30 C 5.905908 5.415582 6.681762 13.775865 6.200039 31 C 4.901794 4.864571 5.356419 12.552742 5.428498 32 H 2.098323 2.151024 6.363303 9.627776 1.081073 33 H 3.229524 2.146008 6.160059 12.258400 3.146860 34 H 3.252134 5.042267 1.918610 8.150421 4.395654 35 H 5.092259 6.131157 3.316608 10.936794 6.147736 36 H 6.945737 8.963605 3.345303 7.701514 8.242274 37 H 6.913950 9.108428 4.065498 5.629632 8.113102 38 H 8.084707 10.307678 5.830566 3.487447 9.120582 39 H 6.615019 8.680678 4.894460 3.488268 7.478914 40 H 5.133428 7.230720 2.532490 5.639868 6.228267 41 H 4.189764 4.565173 4.939095 10.715163 4.592499 42 H 7.109646 6.236673 8.277315 14.914502 7.118040 43 H 6.699426 6.080235 7.437634 14.682638 6.964956 44 H 3.266324 3.954847 4.073383 10.943942 4.121132 45 H 2.528038 4.182865 2.756394 9.188507 3.751832 46 H 5.641806 6.970853 3.005500 9.657360 6.672810 47 H 6.642234 7.926484 3.474456 10.554665 7.748799 48 H 6.090227 6.952525 4.187059 11.338872 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391508 1.551704 0.000000 14 C 4.799095 2.544343 1.563210 0.000000 15 C 5.898158 3.918801 2.562606 1.535154 0.000000 16 C 5.462904 2.976896 2.526363 1.506948 2.481667 17 C 7.239497 4.809307 4.825179 3.916770 4.664921 18 C 6.687092 4.391057 4.274785 3.672812 4.350939 19 C 10.359511 8.947356 8.921844 8.919599 9.278021 20 C 7.392643 5.362201 5.284581 4.937100 5.489397 21 C 8.369208 6.395336 6.521600 6.142878 6.775354 22 C 9.241759 7.469148 7.585673 7.340096 7.892969 23 C 9.243420 7.657795 7.619672 7.538489 7.943002 24 C 8.369119 6.821582 6.595814 6.599882 6.886317 25 C 7.401391 5.630730 5.344792 5.240322 5.575425 26 C 3.313419 2.515640 1.525462 2.537342 2.997906 27 C 3.740110 3.584095 2.536407 3.621031 3.662574 28 C 4.397379 4.719194 3.806082 4.763612 4.651693 29 C 4.696380 5.076714 4.348454 5.118537 5.091569 30 C 4.358238 4.386370 3.844265 4.417069 4.633861 31 C 3.668091 3.103796 2.557271 3.122690 3.614675 32 H 3.131557 4.464275 5.221889 6.638350 7.639451 33 H 1.080373 2.860420 3.598923 4.874855 5.922954 34 H 4.404440 2.664623 1.930537 2.481075 3.076190 35 H 4.909195 2.737899 2.163811 1.091708 2.153264 36 H 8.162327 5.770454 5.884721 4.952552 5.661424 37 H 8.609469 6.547590 6.810314 6.305186 7.047559 38 H 10.073418 8.327034 8.544639 8.268867 8.870003 39 H 8.619374 7.278128 6.937768 7.076265 7.229421 40 H 6.861583 5.149896 4.633802 4.619384 4.805019 41 H 4.036879 3.830741 2.733548 3.865121 3.816580 42 H 5.526393 6.123677 5.431264 6.168389 6.054333 43 H 4.998191 5.062707 4.689754 5.088637 5.344590 44 H 2.719636 1.089644 2.184943 2.812691 4.224809 45 H 3.297446 1.089273 2.176718 2.737931 4.183663 46 H 6.080910 4.222874 2.784296 2.169417 1.091289 47 H 6.848288 4.710609 3.511980 2.171149 1.091836 48 H 5.884172 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500913 3.716477 1.399133 22 C 5.973033 4.402163 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254429 5.761674 10.287682 6.766973 27 C 4.877198 7.243034 6.561265 10.529261 7.377176 28 C 6.126728 8.530429 7.909934 11.864802 8.754479 29 C 6.576020 8.989378 8.553697 12.909109 9.548789 30 C 5.870223 8.219315 7.962843 12.722166 9.092856 31 C 4.531566 6.861894 6.611891 11.478684 7.764397 32 H 6.787041 7.986868 7.085073 8.883168 7.166516 33 H 5.739711 7.646879 7.230627 11.274848 8.085926 34 H 2.439525 4.188747 3.174145 7.094000 3.779774 35 H 2.120372 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742005 2.723896 4.581580 2.158339 38 H 6.858706 5.066058 4.644080 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784774 4.022194 2.686915 4.590047 2.148123 41 H 4.899597 7.145155 6.289961 9.773812 6.919519 42 H 7.639159 10.054637 9.629208 13.927020 10.618566 43 H 6.511069 8.775836 8.659601 13.610894 9.864586 44 H 3.387176 5.160361 5.010096 9.858266 6.122571 45 H 2.569933 3.956522 3.547403 8.105371 4.479170 46 H 2.769310 4.791201 4.198045 8.597441 5.102118 47 H 2.685089 4.464661 4.392278 9.448379 5.588358 48 H 3.436943 5.698698 5.407166 10.257778 6.537290 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031452 9.070353 9.025222 7.924637 6.718102 27 C 8.701727 9.608519 9.365058 8.151010 7.068808 28 C 10.081827 10.989906 10.723906 9.488884 8.429764 29 C 10.838670 11.845702 11.705920 10.526263 9.386610 30 C 10.316421 11.422379 11.444662 10.359951 9.132588 31 C 8.962959 10.091712 10.173515 9.140089 7.882063 32 H 7.934916 8.373548 8.096532 7.338422 6.842586 33 H 9.088303 10.046641 10.107687 9.217882 8.169299 34 H 5.104247 5.995071 5.838660 4.726261 3.538409 35 H 6.797005 8.065397 8.393761 7.543023 6.170853 36 H 2.929265 4.246325 5.260329 5.271333 4.275265 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082823 41 H 8.262979 9.055524 8.680457 7.413496 6.432193 42 H 11.915368 12.911654 12.743473 11.543379 10.425189 43 H 11.040869 12.198908 12.304745 11.266693 10.006837 44 H 7.076367 8.228546 8.539501 7.771659 6.543234 45 H 5.409806 6.502851 6.797626 6.086044 4.904879 46 H 6.455228 7.445007 7.325380 6.172410 4.940698 47 H 6.782785 7.941775 8.097638 7.136127 5.822000 48 H 7.837330 8.942448 8.944973 7.838085 6.554924 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625064 5.611900 6.428153 7.187760 7.198991 33 H 3.166867 3.691563 4.096234 4.084685 3.606281 34 H 3.200382 3.617374 4.999688 5.880586 5.636047 35 H 2.762824 4.037547 4.989294 5.046453 4.094402 36 H 7.309001 8.318705 9.600882 10.029844 9.215976 37 H 8.331268 9.142041 10.507932 11.150875 10.504462 38 H 10.045627 10.629554 12.012699 12.838470 12.368660 39 H 8.148530 8.190924 9.476225 10.606156 10.581239 40 H 5.904579 6.138624 7.477501 8.484015 8.322432 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144124 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976225 4.040812 45 H 3.461033 4.488505 5.708020 6.129330 5.423659 46 H 3.319621 3.649002 4.727618 5.433276 5.217077 47 H 4.007772 4.724208 5.633688 5.956777 5.404699 48 H 2.671907 3.194782 3.927232 4.236242 3.849933 31 32 33 34 35 31 C 0.000000 32 H 6.465166 0.000000 33 H 3.108788 4.161478 0.000000 34 H 4.434502 5.026257 4.983535 0.000000 35 H 2.828098 7.126636 4.779192 3.483164 0.000000 36 H 7.861210 8.798008 8.573865 5.229437 5.211596 37 H 9.129061 8.396037 9.261362 5.632002 6.806414 38 H 11.022553 9.126295 10.880929 7.017264 8.931433 39 H 9.437220 7.384839 9.494934 5.012474 8.081791 40 H 7.130502 6.481848 7.592166 2.756267 5.633056 41 H 3.363428 5.278312 4.255389 3.182954 4.521414 42 H 3.383810 7.965878 4.849024 6.933384 6.052604 43 H 2.132516 7.984667 4.102599 6.554029 4.562914 44 H 2.800506 5.158916 2.676943 3.644978 2.560714 45 H 4.099160 4.603026 3.783543 2.559556 3.028952 46 H 4.242050 7.415973 6.260343 2.653092 3.060131 47 H 4.428566 8.596699 6.840270 3.880977 2.513988 48 H 3.069155 7.887766 5.750815 3.754157 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317049 0.000000 38 H 4.708568 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744413 4.292372 4.950988 2.470143 0.000000 41 H 8.221103 8.814561 10.098924 7.350787 5.456047 42 H 11.091104 12.233126 13.909615 11.582248 9.502328 43 H 9.723658 11.145112 13.113326 11.540796 9.239039 44 H 6.056017 7.086929 9.032304 8.286585 6.107772 45 H 4.864985 5.513119 7.318620 6.655898 4.598885 46 H 5.798726 6.885351 8.468936 6.399715 4.061994 47 H 5.351600 6.963093 8.869835 7.555850 5.164797 48 H 6.691851 8.110825 9.929633 8.105736 5.719974 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975351 4.514474 0.000000 45 H 4.571329 7.187100 6.069808 1.770076 0.000000 46 H 3.490853 6.386943 6.050405 4.763259 4.411895 47 H 4.893536 6.869831 5.982838 4.908571 4.829299 48 H 3.558073 5.131258 4.544434 4.417569 4.745174 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298758 0.0724522 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4455495412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000007 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3154 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2125 320. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000086 0.000000764 0.000000258 2 9 0.000000360 0.000001094 0.000000706 3 9 -0.000000406 0.000000392 -0.000000093 4 8 -0.000000219 -0.000000074 0.000000011 5 7 0.000000827 0.000000020 0.000000215 6 7 0.000000771 -0.000000703 0.000000081 7 7 0.000000857 -0.000000444 0.000000298 8 7 -0.000000174 -0.000000064 -0.000000017 9 7 -0.000000451 -0.000002192 -0.000001152 10 6 0.000001002 -0.000000919 0.000000522 11 6 0.000000974 -0.000000105 0.000000581 12 6 0.000000423 0.000000056 0.000000407 13 6 0.000000233 0.000000454 0.000000116 14 6 -0.000000224 0.000000649 0.000000251 15 6 -0.000000595 0.000000840 -0.000000075 16 6 -0.000000465 0.000000576 -0.000000085 17 6 -0.000000053 0.000000360 0.000000048 18 6 -0.000000168 -0.000000114 -0.000000034 19 6 -0.000000418 -0.000001767 -0.000000974 20 6 -0.000000200 -0.000000478 -0.000000334 21 6 -0.000000088 -0.000000679 -0.000000394 22 6 -0.000000087 -0.000001100 -0.000000509 23 6 -0.000000390 -0.000001365 -0.000000734 24 6 -0.000000502 -0.000001225 -0.000000815 25 6 -0.000000432 -0.000000754 -0.000000575 26 6 -0.000000138 0.000000589 0.000000221 27 6 -0.000000216 0.000000403 0.000000032 28 6 -0.000000135 0.000000535 0.000000146 29 6 -0.000000123 0.000000976 0.000000316 30 6 0.000000140 0.000001150 0.000000552 31 6 0.000000255 0.000000908 0.000000561 32 1 0.000001113 -0.000001151 0.000000169 33 1 0.000000994 0.000000152 0.000000720 34 1 -0.000000085 -0.000000123 -0.000000245 35 1 -0.000000043 0.000000965 0.000000384 36 1 0.000000000 0.000000307 0.000000088 37 1 0.000000106 -0.000000474 -0.000000151 38 1 -0.000000006 -0.000001222 -0.000000532 39 1 -0.000000674 -0.000001423 -0.000000963 40 1 -0.000000579 -0.000000658 -0.000000584 41 1 -0.000000313 0.000000082 -0.000000174 42 1 -0.000000085 0.000001109 0.000000394 43 1 0.000000262 0.000001445 0.000000751 44 1 0.000000689 0.000000466 0.000000572 45 1 0.000000523 0.000000080 0.000000363 46 1 -0.000000835 0.000000563 -0.000000278 47 1 -0.000000818 0.000001057 -0.000000063 48 1 -0.000000689 0.000001041 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002192 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 0.000000339 RMS 0.000000070 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= -4.55D-13 DEPred=-4.65D-11 R= 9.78D-03 Trust test= 9.78D-03 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-9.83182326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362059D-03 Quartic linear search produced a step of -0.52865. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27771 -0.00000 -0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 -0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 -0.00000 0.00000 -0.00000 2.61098 R15 2.18721 0.00000 -0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 -0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 -0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 0.00000 0.00000 -0.00000 0.00000 2.70975 R33 2.64398 -0.00000 -0.00000 0.00000 -0.00000 2.64398 R34 2.64251 -0.00000 -0.00000 0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 0.00000 0.00000 -0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 -0.00000 0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 -0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56253 A2 1.86250 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.548632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978197 7.926456 6.673988 2 9 0 -1.988322 10.819616 2.821631 3 9 0 2.368692 9.374721 -0.053923 4 8 0 1.084360 8.418117 4.470998 5 7 0 1.125695 11.198090 5.088915 6 7 0 2.144350 10.918951 5.933735 7 7 0 2.700496 12.625123 4.565928 8 7 0 -0.492536 7.381478 6.490040 9 7 0 3.769642 4.254582 11.989588 10 6 0 3.060434 11.797961 5.581524 11 6 0 1.478408 12.214607 4.284372 12 6 0 -0.101723 10.427986 5.116296 13 6 0 -0.055006 9.191337 4.180186 14 6 0 -1.351359 8.339597 4.374189 15 6 0 -1.369563 7.118393 3.444120 16 6 0 -1.478636 7.879730 5.803599 17 6 0 -2.193957 7.228455 8.034309 18 6 0 -0.874666 7.012503 7.765520 19 6 0 2.985514 4.722274 11.278225 20 6 0 0.120905 6.429460 8.682176 21 6 0 -0.114473 6.371071 10.060131 22 6 0 0.818274 5.809762 10.914036 23 6 0 2.013885 5.301516 10.396977 24 6 0 2.264307 5.361384 9.023450 25 6 0 1.322290 5.921872 8.177762 26 6 0 0.070372 9.649149 2.730455 27 6 0 1.179538 9.294249 1.966892 28 6 0 1.284296 9.733447 0.659015 29 6 0 0.321848 10.524088 0.058196 30 6 0 -0.789950 10.885366 0.808467 31 6 0 -0.892051 10.445697 2.114860 32 1 0 4.019550 11.849471 6.077670 33 1 0 0.822120 12.620300 3.528129 34 1 0 0.911356 7.972164 5.323313 35 1 0 -2.207659 8.975385 4.141059 36 1 0 -2.744233 7.002609 8.934906 37 1 0 -1.027514 6.781845 10.475325 38 1 0 0.628969 5.770622 11.980290 39 1 0 3.191476 4.967079 8.624163 40 1 0 1.510930 5.962871 7.112285 41 1 0 1.954258 8.676507 2.399711 42 1 0 0.442373 10.846405 -0.968793 43 1 0 -1.578162 11.502475 0.394368 44 1 0 -0.929905 11.080878 4.842122 45 1 0 -0.239440 10.104762 6.147351 46 1 0 -0.487764 6.499155 3.616990 47 1 0 -2.260838 6.514984 3.627514 48 1 0 -1.377743 7.428459 2.397904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918423 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647501 4.234263 4.799949 0.000000 5 N 5.482515 3.870520 5.596293 2.848119 0.000000 6 N 5.978586 5.174364 6.187651 3.085021 1.352516 7 N 7.666090 5.318594 5.658465 4.507750 2.188592 8 N 2.551342 5.245512 7.415058 2.763648 4.375883 9 N 9.341927 12.661171 13.161483 9.004163 10.140121 10 C 7.255832 5.836447 6.173237 4.069581 2.084640 11 C 6.630221 4.012957 5.261022 3.821445 1.343503 12 C 4.118028 2.996350 5.826103 2.421317 1.449264 13 C 4.045246 2.869613 4.882174 1.407336 2.499381 14 C 2.847168 2.994437 5.875239 2.438906 3.849366 15 C 3.697664 3.803867 5.594807 2.960658 5.057232 16 C 1.734487 4.218393 7.165717 2.938475 4.278414 17 C 1.718345 6.333303 9.531197 4.985964 5.954279 18 C 2.539999 6.338484 8.788807 4.082573 5.355819 19 C 8.187285 11.551217 12.265533 7.975712 9.148917 20 C 3.984752 7.620255 9.489285 4.755735 6.054830 21 C 4.699585 8.700387 10.838916 6.071738 7.039255 22 C 6.072198 9.922834 11.636530 6.956080 7.941072 23 C 6.758094 10.190827 11.222218 6.759766 7.983357 24 C 6.291535 9.291916 9.925546 5.608985 7.130508 25 C 4.977337 7.977229 8.987645 4.475260 6.117034 26 C 5.273794 2.369921 3.620821 2.360742 3.012518 27 C 6.427625 3.618378 2.346115 2.654659 3.657121 28 C 7.590386 4.070221 1.346432 4.037484 4.668442 29 C 7.836242 3.613972 2.350146 4.948673 5.138928 30 C 6.924443 2.343768 3.605938 4.797342 4.699972 31 C 5.611081 1.356890 4.059933 3.683567 3.671838 32 H 8.044508 6.910638 6.815141 4.792800 3.126712 33 H 6.809626 3.411772 5.075112 4.314640 2.133282 34 H 4.117649 4.772267 5.745055 0.977366 3.241525 35 H 2.847755 2.278198 6.220959 3.355115 4.117050 36 H 2.453565 7.246591 10.609805 6.048823 6.882591 37 H 4.423286 8.706651 11.363198 6.571860 7.290607 38 H 6.768760 10.780705 12.682210 7.975342 8.786080 39 H 7.115192 9.734057 9.767981 5.796410 7.455932 40 H 4.919353 7.364947 7.983171 3.631335 5.625829 41 H 6.569714 4.507202 2.584488 2.261353 3.778454 42 H 8.867836 4.502923 2.591051 5.991666 6.106262 43 H 7.360818 2.554630 4.506213 5.763784 5.426073 44 H 4.183493 2.295842 6.145158 3.359359 2.073677 45 H 3.538807 3.824921 6.766913 2.721651 2.044321 46 H 4.193410 4.642268 5.468439 2.623608 5.181680 47 H 3.433346 4.387888 6.569902 3.940016 5.961190 48 H 4.592858 3.471641 4.882127 3.367356 5.264870 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447063 6.433776 0.000000 9 N 9.150341 11.239207 7.628150 0.000000 10 C 1.317543 1.358377 5.740586 9.923146 0.000000 11 C 2.200591 1.319582 5.666456 11.312918 2.087823 12 C 2.440103 3.603158 3.364687 10.017012 3.477428 13 C 3.301023 4.419556 2.966891 9.999312 4.297000 14 C 4.615760 5.900850 2.476367 10.045213 5.734271 15 C 5.743694 6.938869 3.180569 10.374868 6.789089 16 C 4.730732 6.443270 1.300711 8.885526 6.000417 17 C 6.070674 8.069037 2.302828 7.749366 7.382761 18 C 5.265950 7.383812 1.381671 6.857002 6.569282 19 C 8.226174 10.372617 6.488059 1.157424 9.084237 20 C 5.639485 7.872994 2.467409 5.383526 6.861172 21 C 6.543136 8.787689 3.729531 4.825835 7.719397 22 C 7.257113 9.502125 4.874449 3.505135 8.325953 23 C 7.175871 9.386575 5.086506 2.591364 8.153996 24 C 6.359818 8.533561 4.254307 3.505570 7.342357 25 C 5.539156 7.738112 2.876187 4.826946 6.655075 26 C 4.021790 4.375264 4.426475 11.336556 4.656872 27 C 4.393901 4.490325 5.187812 11.513527 4.782458 28 C 5.474284 5.062744 6.533738 12.828748 5.625654 29 C 6.164365 5.512890 7.204709 13.912300 6.295217 30 C 5.905898 5.415578 6.681763 13.775872 6.200030 31 C 4.901786 4.864568 5.356421 12.552750 5.428491 32 H 2.098323 2.151024 6.363328 9.627854 1.081073 33 H 3.229524 2.146008 6.160073 12.258443 3.146860 34 H 3.252145 5.042289 1.918613 8.150426 4.395672 35 H 5.092261 6.131157 3.316609 10.936797 6.147738 36 H 6.945719 8.963577 3.345303 7.701514 8.242253 37 H 6.913929 9.108399 4.065496 5.629633 8.113078 38 H 8.084708 10.307676 5.830564 3.487448 9.120584 39 H 6.615108 8.680781 4.894461 3.488268 7.479022 40 H 5.133511 7.230810 2.532491 5.639868 6.228360 41 H 4.189751 4.565187 4.939098 10.715166 4.592497 42 H 7.109633 6.236673 8.277316 14.914506 7.118030 43 H 6.699417 6.080227 7.437635 14.682646 6.964946 44 H 3.266326 3.954843 4.073388 10.943964 4.121132 45 H 2.528042 4.182863 2.756406 9.188530 3.751833 46 H 5.641803 6.970866 3.005483 9.657329 6.672814 47 H 6.642234 7.926490 3.474443 10.554639 7.748802 48 H 6.090220 6.952530 4.187048 11.338848 6.994669 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898165 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976891 2.526362 1.506948 2.481668 17 C 7.239475 4.809287 4.825171 3.916770 4.664930 18 C 6.687094 4.391054 4.274783 3.672811 4.350935 19 C 10.359556 8.947377 8.921851 8.919597 9.278000 20 C 7.392660 5.362208 5.284583 4.937098 5.489386 21 C 8.369203 6.395328 6.521593 6.142875 6.775348 22 C 9.241767 7.469148 7.585670 7.340093 7.892958 23 C 9.243457 7.657812 7.619678 7.538486 7.942983 24 C 8.369179 6.821613 6.595828 6.599880 6.886292 25 C 7.401444 5.630760 5.344806 5.240321 5.575402 26 C 3.313427 2.515640 1.525462 2.537343 2.997908 27 C 3.740123 3.584094 2.536407 3.621032 3.662576 28 C 4.397390 4.719193 3.806082 4.763613 4.651696 29 C 4.696386 5.076714 4.348454 5.118537 5.091572 30 C 4.358239 4.386370 3.844265 4.417068 4.633864 31 C 3.668091 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221890 6.638353 7.639452 33 H 1.080373 2.860420 3.598933 4.874859 5.922965 34 H 4.404459 2.664629 1.930538 2.481073 3.076180 35 H 4.909194 2.737901 2.163812 1.091708 2.153264 36 H 8.162297 5.770429 5.884712 4.952553 5.661436 37 H 8.609439 6.547567 6.810300 6.305183 7.047560 38 H 10.073413 8.327027 8.544632 8.268864 8.869996 39 H 8.619457 7.278172 6.937789 7.076263 7.229390 40 H 6.861658 5.149940 4.633827 4.619383 4.804988 41 H 4.036895 3.830740 2.733548 3.865123 3.816582 42 H 5.526399 6.123677 5.431264 6.168389 6.054336 43 H 4.998188 5.062707 4.689753 5.088636 5.344593 44 H 2.719631 1.089644 2.184942 2.812687 4.224807 45 H 3.297444 1.089273 2.176718 2.737933 4.183663 46 H 6.080923 4.222874 2.784298 2.169418 1.091289 47 H 6.848293 4.710608 3.511980 2.171149 1.091836 48 H 5.884179 4.244413 2.834413 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973033 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933607 3.763207 2.452063 2.418972 25 C 4.161135 3.753896 2.487174 3.717287 1.398358 26 C 3.869688 6.254424 5.761673 10.287688 6.766974 27 C 4.877199 7.243032 6.561265 10.529265 7.377178 28 C 6.126729 8.530427 7.909934 11.864805 8.754480 29 C 6.576019 8.989374 8.553696 12.909113 9.548790 30 C 5.870220 8.219308 7.962841 12.722172 9.092857 31 C 4.531563 6.861886 6.611889 11.478690 7.764398 32 H 6.787047 7.986858 7.085086 8.883239 7.166548 33 H 5.739708 7.646854 7.230626 11.274887 8.085939 34 H 2.439525 4.188743 3.174145 7.094004 3.779776 35 H 2.120371 4.267241 4.332031 9.797813 5.703130 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820154 2.742008 2.723896 4.581580 2.158339 38 H 6.858706 5.066060 4.644080 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773815 6.919521 42 H 7.639158 10.054633 9.629207 13.927024 10.618566 43 H 6.511065 8.775827 8.659598 13.610900 9.864587 44 H 3.387166 5.160334 5.010088 9.858285 6.122574 45 H 2.569930 3.956499 3.547400 8.105392 4.479178 46 H 2.769310 4.791208 4.198037 8.597411 5.102101 47 H 2.685092 4.464679 4.392277 9.448354 5.588347 48 H 3.436944 5.698707 5.407162 10.257755 6.537279 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070350 9.025227 7.924649 6.718114 27 C 8.701721 9.608514 9.365061 8.151022 7.068819 28 C 10.081820 10.989901 10.723908 9.488895 8.429775 29 C 10.838663 11.845698 11.705923 10.526274 9.386620 30 C 10.316415 11.422375 11.444667 10.359962 9.132598 31 C 8.962953 10.091709 10.173520 9.140101 7.882073 32 H 7.934923 8.373571 8.096593 7.338513 6.842663 33 H 9.088296 10.046645 10.107719 9.217935 8.169346 34 H 5.104240 5.995067 5.838664 4.726273 3.538424 35 H 6.797006 8.065399 8.393763 7.543025 6.170855 36 H 2.929268 4.246327 5.260329 5.271331 4.275263 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262972 9.055518 8.680459 7.413507 6.432206 42 H 11.915362 12.911649 12.743475 11.543389 10.425198 43 H 11.040863 12.198905 12.304750 11.266704 10.006847 44 H 7.076357 8.228544 8.539516 7.771686 6.543258 45 H 5.409798 6.502851 6.797644 6.086077 4.904910 46 H 6.455216 7.444989 7.325353 6.172376 4.940667 47 H 6.782784 7.941768 8.097616 7.136095 5.821971 48 H 7.837324 8.942436 8.944953 7.838060 6.554902 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611891 6.428141 7.187747 7.198979 33 H 3.166883 3.691588 4.096260 4.084705 3.606290 34 H 3.200382 3.617373 4.999688 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046450 4.094398 36 H 7.308994 8.318703 9.600880 10.029838 9.215967 37 H 8.331255 9.142028 10.507919 11.150863 10.504450 38 H 10.045619 10.629544 12.012689 12.838461 12.368653 39 H 8.148550 8.190943 9.476242 10.606172 10.581256 40 H 5.904599 6.138646 7.477520 8.484032 8.322448 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988576 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129331 5.423661 46 H 3.319627 3.649010 4.727627 5.433284 5.217084 47 H 4.007773 4.724210 5.633689 5.956778 5.404699 48 H 2.671907 3.194781 3.927232 4.236244 3.849937 31 32 33 34 35 31 C 0.000000 32 H 6.465158 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026274 4.983555 0.000000 35 H 2.828095 7.126638 4.779189 3.483164 0.000000 36 H 7.861200 8.797991 8.573831 5.229434 5.211596 37 H 9.129049 8.396015 9.261331 5.631989 6.806415 38 H 11.022547 9.126301 10.880921 7.017255 8.931434 39 H 9.437238 7.384961 9.495010 5.012493 8.081794 40 H 7.130519 6.481949 7.592233 2.756296 5.633057 41 H 3.363428 5.278306 4.255416 3.182954 4.521413 42 H 3.383810 7.965863 4.849043 6.933384 6.052601 43 H 2.132515 7.984655 4.102602 6.554029 4.562910 44 H 2.800508 5.158916 2.676936 3.644981 2.560712 45 H 4.099161 4.603028 3.783539 2.559560 3.028958 46 H 4.242056 7.415977 6.260361 2.653080 3.060131 47 H 4.428566 8.596702 6.840277 3.880970 2.513986 48 H 3.069158 7.887762 5.750827 3.754145 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282721 4.951773 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470144 0.000000 41 H 8.221103 8.814548 10.098913 7.350807 5.456072 42 H 11.091100 12.233113 13.909606 11.582264 9.502344 43 H 9.723647 11.145100 13.113320 11.540813 9.239054 44 H 6.055985 7.086903 9.032295 8.286625 6.107808 45 H 4.864957 5.513093 7.318612 6.655942 4.598930 46 H 5.798737 6.885347 8.468922 6.399675 4.061953 47 H 5.351623 6.963104 8.869833 7.555808 5.164755 48 H 6.691863 8.110826 9.929624 8.105705 5.719945 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479371 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490860 6.386952 6.050411 4.763258 4.411893 47 H 4.893538 6.869832 5.982837 4.908568 4.829300 48 H 3.558070 5.131260 4.544439 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4451216727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2983 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3096 756. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000023 0.000000692 0.000000275 2 9 0.000000349 0.000001129 0.000000678 3 9 -0.000000409 0.000000388 -0.000000089 4 8 -0.000000153 -0.000000033 -0.000000096 5 7 0.000000739 -0.000000239 0.000000459 6 7 0.000000663 -0.000000534 0.000000103 7 7 0.000001219 -0.000000522 0.000000479 8 7 -0.000000201 0.000000094 -0.000000154 9 7 -0.000000468 -0.000002151 -0.000001166 10 6 0.000000961 -0.000000805 0.000000260 11 6 0.000000894 -0.000000184 0.000000577 12 6 0.000000586 0.000000211 0.000000399 13 6 0.000000035 0.000000331 0.000000137 14 6 -0.000000188 0.000000677 0.000000203 15 6 -0.000000666 0.000000850 -0.000000038 16 6 -0.000000169 0.000000482 0.000000092 17 6 -0.000000134 0.000000308 0.000000070 18 6 -0.000000168 -0.000000061 -0.000000140 19 6 -0.000000445 -0.000001779 -0.000000998 20 6 -0.000000213 -0.000000513 -0.000000296 21 6 -0.000000108 -0.000000689 -0.000000326 22 6 -0.000000106 -0.000001120 -0.000000553 23 6 -0.000000319 -0.000001382 -0.000000767 24 6 -0.000000493 -0.000001203 -0.000000730 25 6 -0.000000407 -0.000000757 -0.000000601 26 6 -0.000000014 0.000000569 0.000000210 27 6 -0.000000208 0.000000372 0.000000036 28 6 -0.000000191 0.000000555 0.000000113 29 6 -0.000000073 0.000000963 0.000000346 30 6 0.000000134 0.000001146 0.000000564 31 6 0.000000182 0.000000953 0.000000506 32 1 0.000001034 -0.000001176 0.000000135 33 1 0.000000925 0.000000223 0.000000619 34 1 -0.000000154 -0.000000135 -0.000000173 35 1 -0.000000006 0.000000989 0.000000388 36 1 -0.000000016 0.000000284 0.000000095 37 1 0.000000084 -0.000000503 -0.000000158 38 1 -0.000000033 -0.000001253 -0.000000516 39 1 -0.000000660 -0.000001370 -0.000000963 40 1 -0.000000556 -0.000000618 -0.000000599 41 1 -0.000000314 0.000000066 -0.000000166 42 1 -0.000000083 0.000001107 0.000000395 43 1 0.000000269 0.000001455 0.000000756 44 1 0.000000670 0.000000484 0.000000598 45 1 0.000000531 0.000000034 0.000000349 46 1 -0.000000811 0.000000564 -0.000000272 47 1 -0.000000799 0.000001068 -0.000000051 48 1 -0.000000689 0.000001037 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002151 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 0.000000114 RMS 0.000000023 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= -4.37D-11 DEPred=-2.55D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.12D-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 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.21552175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 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2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 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0.00000 -3.12683 D102 0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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=-4.856782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978205 7.926435 6.673981 2 9 0 -1.988321 10.819623 2.821636 3 9 0 2.368684 9.374718 -0.053927 4 8 0 1.084356 8.418110 4.470993 5 7 0 1.125704 11.198080 5.088918 6 7 0 2.144356 10.918935 5.933739 7 7 0 2.700516 12.625101 4.565930 8 7 0 -0.492538 7.381482 6.490040 9 7 0 3.769651 4.254612 11.989596 10 6 0 3.060447 11.797938 5.581528 11 6 0 1.478425 12.214593 4.284373 12 6 0 -0.101719 10.427983 5.116297 13 6 0 -0.055008 9.191335 4.180185 14 6 0 -1.351364 8.339599 4.374188 15 6 0 -1.369577 7.118399 3.444115 16 6 0 -1.478639 7.879728 5.803598 17 6 0 -2.193964 7.228436 8.034301 18 6 0 -0.874669 7.012498 7.765517 19 6 0 2.985521 4.722299 11.278231 20 6 0 0.120904 6.429462 8.682175 21 6 0 -0.114483 6.371057 10.060128 22 6 0 0.818266 5.809754 10.914034 23 6 0 2.013889 5.301533 10.396980 24 6 0 2.264321 5.361418 9.023456 25 6 0 1.322301 5.921898 8.177766 26 6 0 0.070369 9.649149 2.730454 27 6 0 1.179532 9.294246 1.966889 28 6 0 1.284290 9.733446 0.659013 29 6 0 0.321845 10.524092 0.058197 30 6 0 -0.789951 10.885373 0.808470 31 6 0 -0.892051 10.445702 2.114863 32 1 0 4.019563 11.849442 6.077675 33 1 0 0.822140 12.620290 3.528129 34 1 0 0.911354 7.972161 5.323311 35 1 0 -2.207662 8.975392 4.141063 36 1 0 -2.744241 7.002581 8.934896 37 1 0 -1.027535 6.781811 10.475318 38 1 0 0.628953 5.770601 11.980287 39 1 0 3.191499 4.967132 8.624173 40 1 0 1.510949 5.962910 7.112291 41 1 0 1.954251 8.676501 2.399706 42 1 0 0.442369 10.846412 -0.968792 43 1 0 -1.578161 11.502487 0.394374 44 1 0 -0.929897 11.080880 4.842124 45 1 0 -0.239438 10.104758 6.147352 46 1 0 -0.487778 6.499157 3.616979 47 1 0 -2.260853 6.514993 3.627511 48 1 0 -1.377760 7.428469 2.397901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918432 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647504 4.234263 4.799948 0.000000 5 N 5.482532 3.870523 5.596294 2.848117 0.000000 6 N 5.978599 5.174367 6.187656 3.085021 1.352515 7 N 7.666108 5.318599 5.658462 4.507744 2.188592 8 N 2.551342 5.245509 7.415058 2.763646 4.375874 9 N 9.341927 12.661165 13.161483 9.004161 10.140096 10 C 7.255846 5.836450 6.173240 4.069577 2.084640 11 C 6.630239 4.012962 5.261017 3.821439 1.343503 12 C 4.118045 2.996351 5.826103 2.421317 1.449264 13 C 4.045252 2.869613 4.882174 1.407336 2.499380 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697653 3.803864 5.594807 2.960660 5.057232 16 C 1.734487 4.218395 7.165716 2.938475 4.278415 17 C 1.718345 6.333308 9.531197 4.985967 5.954288 18 C 2.539999 6.338484 8.788807 4.082574 5.355817 19 C 8.187285 11.551211 12.265533 7.975709 9.148894 20 C 3.984752 7.620254 9.489285 4.755735 6.054819 21 C 4.699585 8.700390 10.838921 6.071743 7.039257 22 C 6.072198 9.922834 11.636535 6.956084 7.941068 23 C 6.758094 10.190822 11.222218 6.759764 7.983337 24 C 6.291536 9.291908 9.925541 5.608976 7.130475 25 C 4.977338 7.977222 8.987639 4.475250 6.117004 26 C 5.273798 2.369921 3.620821 2.360742 3.012519 27 C 6.427627 3.618378 2.346115 2.654658 3.657122 28 C 7.590388 4.070221 1.346432 4.037484 4.668443 29 C 7.836246 3.613973 2.350146 4.948672 5.138930 30 C 6.924448 2.343768 3.605938 4.797342 4.699974 31 C 5.611087 1.356890 4.059933 3.683567 3.671840 32 H 8.044521 6.910642 6.815145 4.792797 3.126712 33 H 6.809646 3.411777 5.075102 4.314634 2.133282 34 H 4.117653 4.772267 5.745055 0.977366 3.241518 35 H 2.847756 2.278199 6.220960 3.355115 4.117050 36 H 2.453565 7.246597 10.609805 6.048826 6.882604 37 H 4.423285 8.706658 11.363207 6.571870 7.290623 38 H 6.768759 10.780707 12.682217 7.975349 8.786083 39 H 7.115193 9.734045 9.767971 5.796396 7.455887 40 H 4.919355 7.364936 7.983159 3.631315 5.625786 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867839 4.502923 2.591051 5.991665 6.106264 43 H 7.360824 2.554630 4.506214 5.763783 5.426075 44 H 4.183514 2.295841 6.145156 3.359359 2.073677 45 H 3.538824 3.824920 6.766914 2.721652 2.044321 46 H 4.193400 4.642265 5.468435 2.623609 5.181680 47 H 3.433328 4.387887 6.569902 3.940017 5.961190 48 H 4.592848 3.471637 4.882129 3.367360 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447051 6.433765 0.000000 9 N 9.150310 11.239170 7.628151 0.000000 10 C 1.317543 1.358377 5.740573 9.923108 0.000000 11 C 2.200591 1.319583 5.666447 11.312889 2.087823 12 C 2.440102 3.603158 3.364681 10.016998 3.477428 13 C 3.301024 4.419554 2.966889 9.999307 4.296999 14 C 4.615759 5.900849 2.476368 10.045215 5.734269 15 C 5.743694 6.938867 3.180576 10.374882 6.789088 16 C 4.730731 6.443270 1.300710 8.885527 6.000416 17 C 6.070681 8.069047 2.302828 7.749367 7.382769 18 C 5.265945 7.383807 1.381671 6.857002 6.569275 19 C 8.226144 10.372584 6.488060 1.157424 9.084201 20 C 5.639470 7.872980 2.467410 5.383526 6.861156 21 C 6.543136 8.787690 3.729533 4.825835 7.719396 22 C 7.257106 9.502117 4.874450 3.505135 8.325944 23 C 7.175845 9.386546 5.086507 2.591364 8.153965 24 C 6.359775 8.533516 4.254307 3.505570 7.342308 25 C 5.539117 7.738072 2.876186 4.826946 6.655032 26 C 4.021793 4.375264 4.426473 11.336552 4.656874 27 C 4.393905 4.490322 5.187810 11.513526 4.782460 28 C 5.474289 5.062743 6.533738 12.828747 5.625657 29 C 6.164369 5.512892 7.204708 13.912298 6.295221 30 C 5.905902 5.415581 6.681762 13.775868 6.200034 31 C 4.901789 4.864571 5.356420 12.552745 5.428494 32 H 2.098323 2.151024 6.363314 9.627808 1.081073 33 H 3.229524 2.146008 6.160065 12.258417 3.146860 34 H 3.252137 5.042278 1.918612 8.150423 4.395662 35 H 5.092260 6.131158 3.316608 10.936795 6.147737 36 H 6.945729 8.963591 3.345303 7.701514 8.242265 37 H 6.913945 9.108417 4.065498 5.629632 8.113095 38 H 8.084710 10.307678 5.830566 3.487448 9.120585 39 H 6.615051 8.680719 4.894460 3.488268 7.478955 40 H 5.133457 7.230755 2.532490 5.639868 6.228301 41 H 4.189755 4.565182 4.939097 10.715165 4.592497 42 H 7.109638 6.236674 8.277316 14.914504 7.118035 43 H 6.699421 6.080232 7.437634 14.682641 6.964951 44 H 3.266325 3.954844 4.073384 10.943950 4.121132 45 H 2.528041 4.182864 2.756398 9.188515 3.751833 46 H 5.641804 6.970862 3.005494 9.657349 6.672813 47 H 6.642233 7.926489 3.474451 10.554656 7.748801 48 H 6.090223 6.952530 4.187055 11.338863 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391513 1.551704 0.000000 14 C 4.799098 2.544343 1.563211 0.000000 15 C 5.898163 3.918801 2.562606 1.535154 0.000000 16 C 5.462904 2.976894 2.526362 1.506948 2.481667 17 C 7.239486 4.809297 4.825175 3.916770 4.664926 18 C 6.687092 4.391054 4.274784 3.672812 4.350938 19 C 10.359529 8.947363 8.921847 8.919598 9.278014 20 C 7.392649 5.362203 5.284581 4.937099 5.489393 21 C 8.369206 6.395332 6.521597 6.142877 6.775353 22 C 9.241762 7.469148 7.585672 7.340095 7.892965 23 C 9.243435 7.657800 7.619674 7.538488 7.942996 24 C 8.369142 6.821592 6.595819 6.599881 6.886308 25 C 7.401411 5.630740 5.344797 5.240321 5.575417 26 C 3.313425 2.515640 1.525462 2.537343 2.997908 27 C 3.740119 3.584094 2.536407 3.621032 3.662576 28 C 4.397387 4.719193 3.806082 4.763613 4.651696 29 C 4.696385 5.076713 4.348454 5.118537 5.091571 30 C 4.358240 4.386370 3.844265 4.417069 4.633863 31 C 3.668093 3.103795 2.557271 3.122689 3.614676 32 H 3.131557 4.464275 5.221889 6.638351 7.639452 33 H 1.080373 2.860420 3.598930 4.874859 5.922962 34 H 4.404450 2.664626 1.930537 2.481075 3.076187 35 H 4.909195 2.737900 2.163812 1.091708 2.153264 36 H 8.162311 5.770442 5.884716 4.952552 5.661430 37 H 8.609457 6.547581 6.810309 6.305185 7.047560 38 H 10.073416 8.327031 8.544636 8.268866 8.870001 39 H 8.619407 7.278143 6.937775 7.076264 7.229410 40 H 6.861612 5.149910 4.633810 4.619383 4.805008 41 H 4.036890 3.830740 2.733548 3.865123 3.816582 42 H 5.526398 6.123677 5.431264 6.168389 6.054335 43 H 4.998191 5.062707 4.689753 5.088636 5.344591 44 H 2.719632 1.089644 2.184943 2.812689 4.224808 45 H 3.297445 1.089273 2.176718 2.737932 4.183664 46 H 6.080919 4.222874 2.784297 2.169418 1.091289 47 H 6.848292 4.710609 3.511980 2.171149 1.091836 48 H 5.884178 4.244413 2.834414 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737551 6.605366 5.699582 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717527 3.027096 2.500914 3.716477 1.399133 22 C 5.973033 4.402164 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433940 2.792163 24 C 5.542484 4.933608 3.763208 2.452063 2.418972 25 C 4.161135 3.753897 2.487174 3.717287 1.398358 26 C 3.869689 6.254426 5.761674 10.287685 6.766973 27 C 4.877199 7.243033 6.561265 10.529263 7.377177 28 C 6.126729 8.530428 7.909934 11.864804 8.754479 29 C 6.576020 8.989376 8.553696 12.909111 9.548789 30 C 5.870221 8.219311 7.962841 12.722169 9.092856 31 C 4.531564 6.861890 6.611890 11.478686 7.764396 32 H 6.787045 7.986863 7.085078 8.883197 7.166529 33 H 5.739710 7.646866 7.230626 11.274864 8.085930 34 H 2.439526 4.188746 3.174146 7.094001 3.779775 35 H 2.120371 4.267241 4.332030 9.797811 5.703128 36 H 3.489436 1.079299 2.205186 6.597051 2.932813 37 H 4.820155 2.742006 2.723896 4.581580 2.158339 38 H 6.858707 5.066058 4.644080 2.673057 3.401434 39 H 6.184582 5.870661 4.631904 2.673274 3.401518 40 H 3.784774 4.022193 2.686915 4.590047 2.148123 41 H 4.899598 7.145155 6.289962 9.773814 6.919520 42 H 7.639159 10.054635 9.629207 13.927022 10.618566 43 H 6.511067 8.775831 8.659599 13.610896 9.864586 44 H 3.387171 5.160348 5.010091 9.858272 6.122570 45 H 2.569932 3.956511 3.547400 8.105378 4.479171 46 H 2.769310 4.791205 4.198043 8.597430 5.102113 47 H 2.685091 4.464670 4.392279 9.448370 5.588355 48 H 3.436944 5.698703 5.407165 10.257770 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031449 9.070352 9.025224 7.924641 6.718106 27 C 8.701725 9.608517 9.365060 8.151015 7.068812 28 C 10.081825 10.989904 10.723907 9.488889 8.429768 29 C 10.838667 11.845701 11.705921 10.526267 9.386614 30 C 10.316418 11.422377 11.444664 10.359955 9.132591 31 C 8.962956 10.091710 10.173517 9.140093 7.882066 32 H 7.934921 8.373559 8.096557 7.338457 6.842615 33 H 9.088299 10.046641 10.107700 9.217903 8.169317 34 H 5.104245 5.995070 5.838661 4.726265 3.538414 35 H 6.797006 8.065398 8.393762 7.543023 6.170854 36 H 2.929266 4.246326 5.260329 5.271333 4.275264 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140540 1.082824 41 H 8.262978 9.055523 8.680459 7.413500 6.432199 42 H 11.915366 12.911652 12.743474 11.543383 10.425192 43 H 11.040866 12.198907 12.304747 11.266697 10.006840 44 H 7.076362 8.228544 8.539506 7.771668 6.543241 45 H 5.409802 6.502850 6.797632 6.086055 4.904889 46 H 6.455225 7.445001 7.325371 6.172398 4.940687 47 H 6.782786 7.941773 8.097631 7.136116 5.821991 48 H 7.837328 8.942444 8.944966 7.838076 6.554917 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625060 5.611894 6.428145 7.187753 7.198984 33 H 3.166879 3.691580 4.096251 4.084699 3.606289 34 H 3.200383 3.617374 4.999688 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046452 4.094400 36 H 7.308998 8.318704 9.600881 10.029841 9.215971 37 H 8.331263 9.142037 10.507927 11.150871 10.504457 38 H 10.045624 10.629551 12.012696 12.838467 12.368657 39 H 8.148537 8.190931 9.476232 10.606162 10.581245 40 H 5.904585 6.138632 7.477508 8.484021 8.322437 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740353 3.988574 4.921038 4.976226 4.040813 45 H 3.461033 4.488504 5.708019 6.129330 5.423660 46 H 3.319624 3.649006 4.727623 5.433280 5.217080 47 H 4.007773 4.724210 5.633689 5.956778 5.404699 48 H 2.671907 3.194783 3.927233 4.236243 3.849934 31 32 33 34 35 31 C 0.000000 32 H 6.465162 0.000000 33 H 3.108795 4.161478 0.000000 34 H 4.434502 5.026264 4.983546 0.000000 35 H 2.828097 7.126637 4.779191 3.483165 0.000000 36 H 7.861205 8.798000 8.573847 5.229436 5.211596 37 H 9.129056 8.396031 9.261348 5.631998 6.806415 38 H 11.022551 9.126301 10.880925 7.017261 8.931433 39 H 9.437226 7.384885 9.494965 5.012480 8.081792 40 H 7.130507 6.481885 7.592193 2.756276 5.633055 41 H 3.363428 5.278307 4.255407 3.182954 4.521414 42 H 3.383810 7.965869 4.849038 6.933384 6.052603 43 H 2.132516 7.984660 4.102603 6.554029 4.562911 44 H 2.800506 5.158916 2.676938 3.644979 2.560713 45 H 4.099160 4.603027 3.783540 2.559557 3.028955 46 H 4.242052 7.415975 6.260355 2.653089 3.060131 47 H 4.428566 8.596701 6.840276 3.880976 2.513987 48 H 3.069156 7.887765 5.750824 3.754153 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317050 0.000000 38 H 4.708569 2.455897 0.000000 39 H 6.282724 4.951772 4.298338 0.000000 40 H 4.744412 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814557 10.098921 7.350795 5.456057 42 H 11.091102 12.233121 13.909612 11.582254 9.502334 43 H 9.723652 11.145107 13.113324 11.540802 9.239044 44 H 6.056001 7.086918 9.032301 8.286599 6.107783 45 H 4.864971 5.513109 7.318617 6.655913 4.598899 46 H 5.798732 6.885350 8.468932 6.399701 4.061980 47 H 5.351611 6.963098 8.869835 7.555835 5.164783 48 H 6.691857 8.110826 9.929630 8.105725 5.719964 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948282 2.524123 0.000000 44 H 4.479370 5.975352 4.514474 0.000000 45 H 4.571328 7.187100 6.069809 1.770076 0.000000 46 H 3.490858 6.386947 6.050407 4.763259 4.411895 47 H 4.893539 6.869832 5.982837 4.908570 4.829299 48 H 3.558073 5.131259 4.544436 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724521 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4453754888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000008 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1110 585. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000057 0.000000804 0.000000297 2 9 0.000000355 0.000001126 0.000000685 3 9 -0.000000403 0.000000394 -0.000000087 4 8 -0.000000170 -0.000000066 -0.000000087 5 7 0.000000805 -0.000000051 0.000000267 6 7 0.000000838 -0.000000736 0.000000271 7 7 0.000000897 -0.000000514 0.000000396 8 7 -0.000000174 -0.000000068 -0.000000074 9 7 -0.000000378 -0.000002240 -0.000001084 10 6 0.000000943 -0.000000830 0.000000331 11 6 0.000000980 -0.000000033 0.000000462 12 6 0.000000418 0.000000118 0.000000391 13 6 0.000000133 0.000000340 0.000000178 14 6 -0.000000200 0.000000620 0.000000192 15 6 -0.000000639 0.000000878 -0.000000063 16 6 -0.000000297 0.000000543 0.000000016 17 6 -0.000000059 0.000000344 0.000000063 18 6 -0.000000189 -0.000000083 -0.000000063 19 6 -0.000000679 -0.000001620 -0.000001218 20 6 -0.000000226 -0.000000490 -0.000000365 21 6 -0.000000061 -0.000000659 -0.000000296 22 6 0.000000013 -0.000001128 -0.000000565 23 6 -0.000000292 -0.000001417 -0.000000678 24 6 -0.000000544 -0.000001250 -0.000000673 25 6 -0.000000387 -0.000000812 -0.000000580 26 6 -0.000000040 0.000000565 0.000000231 27 6 -0.000000170 0.000000389 0.000000025 28 6 -0.000000196 0.000000570 0.000000113 29 6 -0.000000081 0.000000965 0.000000344 30 6 0.000000141 0.000001140 0.000000542 31 6 0.000000171 0.000000934 0.000000496 32 1 0.000001049 -0.000001169 0.000000167 33 1 0.000001001 0.000000165 0.000000718 34 1 -0.000000186 -0.000000114 -0.000000209 35 1 -0.000000021 0.000000984 0.000000371 36 1 -0.000000018 0.000000301 0.000000101 37 1 0.000000109 -0.000000437 -0.000000140 38 1 -0.000000018 -0.000001186 -0.000000543 39 1 -0.000000703 -0.000001438 -0.000000986 40 1 -0.000000576 -0.000000677 -0.000000598 41 1 -0.000000315 0.000000087 -0.000000162 42 1 -0.000000089 0.000001103 0.000000400 43 1 0.000000257 0.000001438 0.000000750 44 1 0.000000676 0.000000478 0.000000601 45 1 0.000000540 0.000000057 0.000000364 46 1 -0.000000798 0.000000560 -0.000000258 47 1 -0.000000795 0.000001079 -0.000000050 48 1 -0.000000680 0.000001035 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 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 0.000000520 RMS 0.000000099 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= -6.37D-12 DEPred=-4.86D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.46775265D-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= 2.88362060D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 -0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 -0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 0.00000 -0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 0.00000 0.00000 1.78799 A8 1.96038 0.00000 0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 -0.00000 0.00000 0.00000 0.00000 2.12464 A11 2.15220 -0.00000 0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 0.00000 -0.00000 -0.00000 1.92916 A13 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A14 2.20821 0.00000 0.00000 0.00000 0.00000 2.20821 A15 1.96773 0.00000 0.00000 0.00000 0.00000 1.96773 A16 1.89712 -0.00000 0.00000 -0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 0.00000 -0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A21 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A22 1.92450 0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 -0.00000 0.00000 0.00000 0.00000 1.86997 A24 1.91176 -0.00000 0.00000 -0.00000 -0.00000 1.91176 A25 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A26 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 0.00000 0.00000 -0.00000 -0.00000 1.94774 A28 1.93268 -0.00000 0.00000 -0.00000 -0.00000 1.93267 A29 1.88246 -0.00000 0.00000 -0.00000 -0.00000 1.88246 A30 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 A31 1.90139 -0.00000 0.00000 0.00000 0.00000 1.90139 A32 1.89023 0.00000 0.00000 0.00000 0.00000 1.89023 A33 1.92393 -0.00000 0.00000 0.00000 0.00000 1.92393 A34 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A35 1.93362 0.00000 0.00000 -0.00000 -0.00000 1.93362 A36 1.89589 -0.00000 0.00000 -0.00000 -0.00000 1.89589 A37 1.89565 -0.00000 0.00000 -0.00000 -0.00000 1.89565 A38 1.88805 -0.00000 0.00000 0.00000 0.00000 1.88805 A39 1.98333 -0.00000 0.00000 0.00000 0.00000 1.98333 A40 2.14217 0.00000 0.00000 0.00001 0.00001 2.14218 A41 2.15730 -0.00000 0.00000 -0.00001 -0.00001 2.15730 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10933 -0.00000 0.00000 0.00000 0.00000 2.10934 A44 2.24544 -0.00000 0.00000 -0.00000 -0.00000 2.24544 A45 1.99025 -0.00000 0.00000 0.00000 0.00000 1.99025 A46 2.08641 0.00000 0.00000 -0.00000 -0.00000 2.08641 A47 2.20646 0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A49 2.09404 0.00000 0.00000 -0.00000 -0.00000 2.09403 A50 2.07675 -0.00000 0.00000 0.00000 0.00000 2.07675 A51 2.10755 -0.00000 0.00000 -0.00000 -0.00000 2.10755 A52 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A53 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A54 2.08943 0.00000 0.00000 -0.00000 -0.00000 2.08943 A55 2.09921 -0.00000 0.00000 -0.00000 -0.00000 2.09921 A56 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A57 2.09320 -0.00000 0.00000 0.00000 0.00000 2.09320 A58 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A59 2.09568 0.00000 0.00000 0.00000 0.00000 2.09568 A60 2.08955 0.00000 0.00000 -0.00000 -0.00000 2.08955 A61 2.09421 0.00000 0.00000 0.00000 0.00000 2.09421 A62 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A63 2.10736 -0.00000 0.00000 -0.00000 -0.00000 2.10736 A64 2.08388 0.00000 0.00000 -0.00000 -0.00000 2.08388 A65 2.09191 0.00000 0.00000 0.00000 0.00000 2.09191 A66 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13520 A68 2.04183 -0.00000 0.00000 -0.00000 -0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09070 A71 2.10073 0.00000 0.00000 0.00000 0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A78 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A79 2.12240 0.00000 0.00000 0.00000 0.00000 2.12240 A80 2.08145 -0.00000 0.00000 -0.00000 -0.00000 2.08145 A81 2.07794 -0.00000 0.00000 -0.00000 -0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14179 0.00000 0.00000 0.00000 0.00000 3.14179 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 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 -3.11461 -0.00000 0.00000 0.00000 0.00000 -3.11461 D5 1.27260 -0.00000 0.00000 0.00002 0.00002 1.27262 D6 -0.83469 0.00000 0.00000 0.00002 0.00002 -0.83466 D7 -2.93360 -0.00000 0.00000 0.00002 0.00002 -2.93357 D8 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11843 0.00000 0.00000 0.00001 0.00001 3.11844 D10 -0.00141 -0.00000 0.00000 0.00000 0.00000 -0.00141 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0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000410 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.198861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978174 7.926521 6.674011 2 9 0 -1.988330 10.819586 2.821612 3 9 0 2.368724 9.374738 -0.053906 4 8 0 1.084372 8.418134 4.471011 5 7 0 1.125668 11.198118 5.088909 6 7 0 2.144329 10.918996 5.933728 7 7 0 2.700438 12.625187 4.565930 8 7 0 -0.492532 7.381464 6.490037 9 7 0 3.769617 4.254488 11.989562 10 6 0 3.060394 11.798027 5.581522 11 6 0 1.478359 12.214646 4.284372 12 6 0 -0.101738 10.427993 5.116291 13 6 0 -0.055001 9.191340 4.180188 14 6 0 -1.351346 8.339587 4.374188 15 6 0 -1.369529 7.118375 3.444131 16 6 0 -1.478626 7.879736 5.803603 17 6 0 -2.193937 7.228518 8.034332 18 6 0 -0.874655 7.012520 7.765528 19 6 0 2.985495 4.722201 11.278205 20 6 0 0.120909 6.429457 8.682178 21 6 0 -0.114437 6.371123 10.060141 22 6 0 0.818303 5.809792 10.914039 23 6 0 2.013874 5.301468 10.396965 24 6 0 2.264264 5.361281 9.023430 25 6 0 1.322255 5.921792 8.177749 26 6 0 0.070381 9.649146 2.730455 27 6 0 1.179557 9.294259 1.966902 28 6 0 1.284317 9.733451 0.659023 29 6 0 0.321862 10.524074 0.058193 30 6 0 -0.789947 10.885341 0.808455 31 6 0 -0.892049 10.445678 2.114850 32 1 0 4.019509 11.849555 6.077668 33 1 0 0.822062 12.620330 3.528131 34 1 0 0.911364 7.972172 5.323320 35 1 0 -2.207651 8.975363 4.141045 36 1 0 -2.744207 7.002700 8.934940 37 1 0 -1.027447 6.781957 10.475345 38 1 0 0.629024 5.770695 11.980299 39 1 0 3.191402 4.966915 8.624131 40 1 0 1.510869 5.962750 7.112266 41 1 0 1.954283 8.676530 2.399729 42 1 0 0.442389 10.846388 -0.968797 43 1 0 -1.578165 11.502436 0.394347 44 1 0 -0.929929 11.080871 4.842112 45 1 0 -0.239453 10.104773 6.147348 46 1 0 -0.487724 6.499147 3.617014 47 1 0 -2.260798 6.514957 3.627522 48 1 0 -1.377703 7.428431 2.397912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918393 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647490 4.234263 4.799950 0.000000 5 N 5.482463 3.870517 5.596289 2.848125 0.000000 6 N 5.978541 5.174361 6.187636 3.085022 1.352516 7 N 7.666035 5.318589 5.658475 4.507768 2.188592 8 N 2.551342 5.245516 7.415060 2.763653 4.375908 9 N 9.341926 12.661191 13.161480 9.004171 10.140191 10 C 7.255783 5.836442 6.173231 4.069591 2.084640 11 C 6.630164 4.012953 5.261034 3.821461 1.343503 12 C 4.117977 2.996352 5.826102 2.421317 1.449264 13 C 4.045227 2.869612 4.882174 1.407336 2.499382 14 C 2.847170 2.994434 5.875242 2.438907 3.849367 15 C 3.697697 3.803867 5.594816 2.960656 5.057233 16 C 1.734486 4.218386 7.165719 2.938474 4.278410 17 C 1.718345 6.333284 9.531197 4.985955 5.954243 18 C 2.539999 6.338479 8.788806 4.082570 5.355820 19 C 8.187284 11.551234 12.265530 7.975719 9.148980 20 C 3.984752 7.620259 9.489283 4.755736 6.054853 21 C 4.699588 8.700379 10.838898 6.071719 7.039238 22 C 6.072200 9.922832 11.636513 6.956066 7.941074 23 C 6.758094 10.190841 11.222216 6.759772 7.983411 24 C 6.291532 9.291943 9.925561 5.609012 7.130605 25 C 4.977334 7.977252 8.987662 4.475290 6.117123 26 C 5.273780 2.369921 3.620821 2.360742 3.012516 27 C 6.427620 3.618378 2.346115 2.654659 3.657118 28 C 7.590382 4.070221 1.346432 4.037485 4.668438 29 C 7.836234 3.613972 2.350146 4.948673 5.138925 30 C 6.924428 2.343768 3.605938 4.797343 4.699968 31 C 5.611062 1.356890 4.059933 3.683567 3.671836 32 H 8.044462 6.910634 6.815131 4.792810 3.126712 33 H 6.809566 3.411767 5.075138 4.314659 2.133282 34 H 4.117639 4.772267 5.745054 0.977366 3.241543 35 H 2.847752 2.278193 6.220958 3.355115 4.117050 36 H 2.453566 7.246568 10.609805 6.048813 6.882544 37 H 4.423291 8.706627 11.363168 6.571824 7.290546 38 H 6.768763 10.780695 12.682183 7.975318 8.786059 39 H 7.115188 9.734095 9.768010 5.796456 7.456068 40 H 4.919347 7.364982 7.983206 3.631396 5.625960 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867828 4.502923 2.591051 5.991666 6.106258 43 H 7.360799 2.554630 4.506213 5.763784 5.426070 44 H 4.183430 2.295845 6.145160 3.359359 2.073676 45 H 3.538749 3.824925 6.766911 2.721648 2.044321 46 H 4.193443 4.642270 5.468451 2.623606 5.181682 47 H 3.433399 4.387887 6.569911 3.940015 5.961191 48 H 4.592888 3.471645 4.882134 3.367353 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447094 6.433807 0.000000 9 N 9.150429 11.239308 7.628149 0.000000 10 C 1.317543 1.358377 5.740619 9.923253 0.000000 11 C 2.200591 1.319582 5.666482 11.312998 2.087823 12 C 2.440103 3.603158 3.364704 10.017056 3.477429 13 C 3.301022 4.419564 2.966899 9.999326 4.297003 14 C 4.615762 5.900855 2.476364 10.045208 5.734275 15 C 5.743693 6.938879 3.180548 10.374828 6.789094 16 C 4.730733 6.443269 1.300711 8.885526 6.000419 17 C 6.070643 8.068999 2.302828 7.749366 7.382728 18 C 5.265957 7.383816 1.381671 6.857002 6.569290 19 C 8.226254 10.372708 6.488058 1.157424 9.084334 20 C 5.639518 7.873025 2.467409 5.383526 6.861208 21 C 6.543122 8.787672 3.729528 4.825835 7.719382 22 C 7.257120 9.502132 4.874446 3.505135 8.325963 23 C 7.175940 9.386650 5.086505 2.591364 8.154077 24 C 6.359940 8.533691 4.254309 3.505569 7.342497 25 C 5.539267 7.738225 2.876189 4.826945 6.655198 26 C 4.021783 4.375270 4.426479 11.336567 4.656871 27 C 4.393890 4.490335 5.187815 11.513532 4.782456 28 C 5.474272 5.062752 6.533740 12.828751 5.625648 29 C 6.164354 5.512893 7.204711 13.912307 6.295211 30 C 5.905890 5.415577 6.681765 13.775884 6.200024 31 C 4.901780 4.864568 5.356425 12.552764 5.428487 32 H 2.098323 2.151024 6.363363 9.627978 1.081073 33 H 3.229524 2.146008 6.160094 12.258516 3.146860 34 H 3.252164 5.042318 1.918616 8.150433 4.395698 35 H 5.092264 6.131156 3.316612 10.936801 6.147739 36 H 6.945677 8.963524 3.345303 7.701512 8.242206 37 H 6.913865 9.108328 4.065491 5.629633 8.113007 38 H 8.084687 10.307652 5.830561 3.487448 9.120561 39 H 6.615278 8.680966 4.894464 3.488267 7.479220 40 H 5.133673 7.230972 2.532496 5.639868 6.228536 41 H 4.189740 4.565201 4.939102 10.715166 4.592497 42 H 7.109622 6.236675 8.277317 14.914512 7.118023 43 H 6.699410 6.080223 7.437637 14.682660 6.964939 44 H 3.266327 3.954839 4.073400 10.944006 4.121130 45 H 2.528044 4.182861 2.756428 9.188576 3.751833 46 H 5.641802 6.970881 3.005457 9.657278 6.672822 47 H 6.642235 7.926498 3.474420 10.554588 7.748808 48 H 6.090217 6.952540 4.187030 11.338808 6.994673 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391523 1.551704 0.000000 14 C 4.799102 2.544342 1.563212 0.000000 15 C 5.898174 3.918799 2.562606 1.535153 0.000000 16 C 5.462899 2.976883 2.526359 1.506947 2.481669 17 C 7.239436 4.809251 4.825157 3.916770 4.664947 18 C 6.687095 4.391049 4.274781 3.672809 4.350929 19 C 10.359628 8.947416 8.921864 8.919592 9.277963 20 C 7.392684 5.362221 5.284586 4.937095 5.489367 21 C 8.369185 6.395311 6.521579 6.142870 6.775340 22 C 9.241770 7.469145 7.585662 7.340088 7.892941 23 C 9.243517 7.657845 7.619689 7.538482 7.942951 24 C 8.369285 6.821677 6.595857 6.599878 6.886248 25 C 7.401538 5.630819 5.344836 5.240320 5.575361 26 C 3.313435 2.515640 1.525462 2.537343 2.997912 27 C 3.740136 3.584093 2.536407 3.621035 3.662583 28 C 4.397401 4.719192 3.806082 4.763615 4.651704 29 C 4.696393 5.076714 4.348454 5.118537 5.091578 30 C 4.358241 4.386371 3.844265 4.417067 4.633868 31 C 3.668093 3.103797 2.557271 3.122688 3.614681 32 H 3.131557 4.464276 5.221892 6.638358 7.639457 33 H 1.080373 2.860420 3.598943 4.874862 5.922976 34 H 4.404484 2.664637 1.930539 2.481069 3.076166 35 H 4.909192 2.737902 2.163812 1.091708 2.153264 36 H 8.162244 5.770386 5.884696 4.952554 5.661458 37 H 8.609373 6.547516 6.810270 6.305175 7.047565 38 H 10.073390 8.327007 8.544615 8.268857 8.869985 39 H 8.619608 7.278262 6.937833 7.076263 7.229334 40 H 6.861796 5.150031 4.633878 4.619383 4.804933 41 H 4.036911 3.830738 2.733548 3.865127 3.816589 42 H 5.526405 6.123677 5.431264 6.168389 6.054342 43 H 4.998187 5.062708 4.689753 5.088634 5.344595 44 H 2.719627 1.089644 2.184942 2.812683 4.224805 45 H 3.297442 1.089273 2.176718 2.737935 4.183662 46 H 6.080936 4.222872 2.784298 2.169418 1.091289 47 H 6.848299 4.710607 3.511980 2.171148 1.091836 48 H 5.884189 4.244413 2.834413 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973032 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753892 2.487173 3.717286 1.398358 26 C 3.869686 6.254414 5.761671 10.287697 6.766976 27 C 4.877200 7.243028 6.561264 10.529269 7.377178 28 C 6.126730 8.530423 7.909933 11.864808 8.754479 29 C 6.576018 8.989367 8.553694 12.909119 9.548790 30 C 5.870217 8.219297 7.962837 12.722182 9.092858 31 C 4.531559 6.861873 6.611886 11.478703 7.764400 32 H 6.787051 7.986828 7.085098 8.883351 7.166589 33 H 5.739701 7.646812 7.230623 11.274952 8.085958 34 H 2.439522 4.188735 3.174142 7.094011 3.779777 35 H 2.120371 4.267240 4.332033 9.797817 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742017 2.723896 4.581580 2.158338 38 H 6.858704 5.066065 4.644080 2.673057 3.401434 39 H 6.184583 5.870655 4.631903 2.673274 3.401518 40 H 3.784775 4.022184 2.686913 4.590047 2.148122 41 H 4.899602 7.145154 6.289962 9.773815 6.919520 42 H 7.639157 10.054627 9.629204 13.927028 10.618566 43 H 6.511060 8.775814 8.659594 13.610912 9.864588 44 H 3.387152 5.160292 5.010079 9.858323 6.122583 45 H 2.569922 3.956458 3.547395 8.105434 4.479193 46 H 2.769311 4.791226 4.198028 8.597363 5.102076 47 H 2.685096 4.464707 4.392272 9.448307 5.588325 48 H 3.436945 5.698722 5.407156 10.257718 6.537261 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784380 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384461 0.000000 26 C 8.031431 9.070340 9.025234 7.924674 6.718137 27 C 8.701704 9.608500 9.365064 8.151043 7.068841 28 C 10.081804 10.989887 10.723910 9.488913 8.429794 29 C 10.838649 11.845687 11.705927 10.526293 9.386638 30 C 10.316403 11.422368 11.444675 10.359984 9.132618 31 C 8.962941 10.091703 10.173530 9.140125 7.882095 32 H 7.934910 8.373585 8.096687 7.338671 6.842798 33 H 9.088276 10.046645 10.107771 9.218029 8.169428 34 H 5.104223 5.995055 5.838670 4.726299 3.538454 35 H 6.797007 8.065400 8.393767 7.543030 6.170860 36 H 2.929276 4.246333 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868041 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262954 9.055501 8.680460 7.413527 6.432228 42 H 11.915348 12.911638 12.743479 11.543406 10.425215 43 H 11.040853 12.198900 12.304759 11.266726 10.006866 44 H 7.076339 8.228541 8.539547 7.771744 6.543310 45 H 5.409779 6.502849 6.797680 6.086145 4.904975 46 H 6.455201 7.444964 7.325310 6.172318 4.940614 47 H 6.782782 7.941753 8.097575 7.136034 5.821913 48 H 7.837314 8.942418 8.944921 7.838018 6.554864 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713535 2.389469 1.382171 32 H 5.625055 5.611886 6.428132 7.187738 7.198971 33 H 3.166899 3.691611 4.096283 4.084723 3.606301 34 H 3.200382 3.617373 4.999686 5.880585 5.636046 35 H 2.762820 4.037545 4.989290 5.046446 4.094393 36 H 7.308982 8.318697 9.600876 10.029830 9.215953 37 H 8.331225 9.141998 10.507889 11.150835 10.504424 38 H 10.045601 10.629521 12.012666 12.838442 12.368637 39 H 8.148588 8.190979 9.476275 10.606205 10.581290 40 H 5.904642 6.138688 7.477557 8.484065 8.322481 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988577 4.921043 4.976232 4.040819 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319633 3.649019 4.727638 5.433293 5.217091 47 H 4.007776 4.724216 5.633696 5.956783 5.404701 48 H 2.671911 3.194787 3.927239 4.236250 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465153 0.000000 33 H 3.108803 4.161478 0.000000 34 H 4.434502 5.026301 4.983578 0.000000 35 H 2.828091 7.126640 4.779185 3.483163 0.000000 36 H 7.861184 8.797946 8.573775 5.229424 5.211595 37 H 9.129022 8.395943 9.261266 5.631958 6.806414 38 H 11.022532 9.126279 10.880897 7.017235 8.931435 39 H 9.437275 7.385185 9.495144 5.012534 8.081800 40 H 7.130556 6.482139 7.592355 2.756358 5.633062 41 H 3.363428 5.278302 4.255441 3.182952 4.521414 42 H 3.383810 7.965852 4.849060 6.933382 6.052597 43 H 2.132515 7.984646 4.102606 6.554028 4.562904 44 H 2.800511 5.158915 2.676929 3.644987 2.560709 45 H 4.099163 4.603028 3.783535 2.559567 3.028964 46 H 4.242060 7.415984 6.260377 2.653061 3.060132 47 H 4.428568 8.596708 6.840284 3.880956 2.513987 48 H 3.069163 7.887765 5.750842 3.754130 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317076 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744398 4.292371 4.950989 2.470145 0.000000 41 H 8.221101 8.814516 10.098887 7.350843 5.456118 42 H 11.091093 12.233086 13.909586 11.582295 9.502376 43 H 9.723631 11.145076 13.113307 11.540847 9.239085 44 H 6.055933 7.086853 9.032277 8.286706 6.107885 45 H 4.864907 5.513038 7.318593 6.656035 4.599027 46 H 5.798760 6.885346 8.468903 6.399604 4.061882 47 H 5.351659 6.963125 8.869830 7.555728 5.164673 48 H 6.691884 8.110827 9.929612 8.105652 5.719895 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975358 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490871 6.386961 6.050416 4.763256 4.411889 47 H 4.893545 6.869837 5.982838 4.908565 4.829299 48 H 3.558074 5.131266 4.544444 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724515 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4444573326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000023 0.000029 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 5.09D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1332 708. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000145 0.000000722 0.000000284 2 9 0.000000332 0.000001194 0.000000666 3 9 -0.000000380 0.000000369 -0.000000110 4 8 -0.000000124 -0.000000016 -0.000000158 5 7 0.000000613 -0.000000223 0.000000451 6 7 0.000000696 -0.000000499 0.000000249 7 7 0.000001225 -0.000000473 0.000000491 8 7 -0.000000243 0.000000173 -0.000000169 9 7 -0.000000509 -0.000002105 -0.000001193 10 6 0.000001030 -0.000000849 0.000000110 11 6 0.000000868 -0.000000279 0.000000552 12 6 0.000000603 0.000000240 0.000000327 13 6 -0.000000085 0.000000340 0.000000139 14 6 -0.000000136 0.000000774 0.000000120 15 6 -0.000000684 0.000000795 -0.000000046 16 6 0.000000070 0.000000357 0.000000193 17 6 0.000000022 0.000000190 0.000000027 18 6 -0.000000195 -0.000000041 0.000000004 19 6 -0.000000263 -0.000001913 -0.000000872 20 6 -0.000000249 -0.000000511 -0.000000440 21 6 -0.000000056 -0.000000695 -0.000000332 22 6 -0.000000247 -0.000001094 -0.000000532 23 6 -0.000000398 -0.000001315 -0.000000802 24 6 -0.000000495 -0.000001135 -0.000000878 25 6 -0.000000515 -0.000000743 -0.000000542 26 6 0.000000116 0.000000540 0.000000251 27 6 -0.000000230 0.000000358 0.000000081 28 6 -0.000000310 0.000000584 0.000000116 29 6 0.000000007 0.000000953 0.000000360 30 6 0.000000107 0.000001161 0.000000534 31 6 0.000000178 0.000000923 0.000000477 32 1 0.000001044 -0.000001195 0.000000149 33 1 0.000000953 0.000000237 0.000000661 34 1 -0.000000162 -0.000000179 -0.000000118 35 1 -0.000000030 0.000000963 0.000000402 36 1 -0.000000052 0.000000268 0.000000113 37 1 0.000000051 -0.000000503 -0.000000142 38 1 -0.000000043 -0.000001264 -0.000000524 39 1 -0.000000631 -0.000001358 -0.000000965 40 1 -0.000000516 -0.000000601 -0.000000603 41 1 -0.000000324 0.000000058 -0.000000169 42 1 -0.000000088 0.000001106 0.000000396 43 1 0.000000265 0.000001467 0.000000750 44 1 0.000000676 0.000000479 0.000000625 45 1 0.000000556 0.000000029 0.000000323 46 1 -0.000000809 0.000000586 -0.000000249 47 1 -0.000000807 0.000001081 -0.000000035 48 1 -0.000000686 0.000001043 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002105 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 0.000000355 RMS 0.000000072 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= 3.50D-11 DEPred=-8.20D-11 R=-4.27D-01 Trust test=-4.27D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.19381199D-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: 0.59367 0.40633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 -0.00000 0.00000 -0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 -0.00000 0.00000 1.84695 R7 2.55588 -0.00000 -0.00000 0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 -0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 -0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 -0.00000 0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 -0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 -0.00000 0.00000 -0.00000 2.18721 R16 2.04293 0.00000 -0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 -0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 -0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 -0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.188513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978187 7.926484 6.673998 2 9 0 -1.988326 10.819602 2.821622 3 9 0 2.368708 9.374730 -0.053914 4 8 0 1.084365 8.418124 4.471003 5 7 0 1.125682 11.198103 5.088912 6 7 0 2.144341 10.918971 5.933731 7 7 0 2.700468 12.625153 4.565929 8 7 0 -0.492534 7.381471 6.490039 9 7 0 3.769630 4.254539 11.989576 10 6 0 3.060416 11.797991 5.581521 11 6 0 1.478384 12.214626 4.284373 12 6 0 -0.101730 10.427988 5.116294 13 6 0 -0.055003 9.191338 4.180187 14 6 0 -1.351353 8.339592 4.374188 15 6 0 -1.369548 7.118385 3.444124 16 6 0 -1.478631 7.879732 5.803601 17 6 0 -2.193948 7.228483 8.034319 18 6 0 -0.874661 7.012511 7.765523 19 6 0 2.985505 4.722241 11.278216 20 6 0 0.120907 6.429459 8.682177 21 6 0 -0.114455 6.371097 10.060136 22 6 0 0.818288 5.809778 10.914037 23 6 0 2.013880 5.301494 10.396972 24 6 0 2.264286 5.361335 9.023441 25 6 0 1.322273 5.921834 8.177756 26 6 0 0.070376 9.649148 2.730455 27 6 0 1.179547 9.294254 1.966897 28 6 0 1.284306 9.733449 0.659019 29 6 0 0.321855 10.524082 0.058195 30 6 0 -0.789948 10.885354 0.808461 31 6 0 -0.892050 10.445688 2.114856 32 1 0 4.019532 11.849509 6.077667 33 1 0 0.822091 12.620315 3.528132 34 1 0 0.911360 7.972167 5.323316 35 1 0 -2.207655 8.975375 4.141053 36 1 0 -2.744221 7.002650 8.934921 37 1 0 -1.027482 6.781900 10.475334 38 1 0 0.628995 5.770659 11.980295 39 1 0 3.191441 4.967001 8.624149 40 1 0 1.510901 5.962813 7.112276 41 1 0 1.954270 8.676518 2.399720 42 1 0 0.442381 10.846399 -0.968794 43 1 0 -1.578163 11.502457 0.394359 44 1 0 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6.333295 9.531197 4.985960 5.954263 18 C 2.539999 6.338482 8.788807 4.082572 5.355819 19 C 8.187284 11.551224 12.265532 7.975715 9.148946 20 C 3.984752 7.620257 9.489284 4.755736 6.054840 21 C 4.699587 8.700383 10.838907 6.071729 7.039246 22 C 6.072199 9.922832 11.636522 6.956073 7.941072 23 C 6.758094 10.190833 11.222218 6.759769 7.983381 24 C 6.291534 9.291929 9.925554 5.608998 7.130553 25 C 4.977335 7.977240 8.987653 4.475274 6.117076 26 C 5.273788 2.369921 3.620821 2.360742 3.012517 27 C 6.427623 3.618378 2.346115 2.654659 3.657119 28 C 7.590384 4.070221 1.346432 4.037484 4.668439 29 C 7.836239 3.613972 2.350146 4.948673 5.138926 30 C 6.924436 2.343768 3.605938 4.797342 4.699970 31 C 5.611072 1.356890 4.059933 3.683567 3.671837 32 H 8.044489 6.910636 6.815133 4.792804 3.126712 33 H 6.809598 3.411769 5.075126 4.314650 2.133282 34 H 4.117645 4.772267 5.745054 0.977366 3.241533 35 H 2.847754 2.278195 6.220959 3.355115 4.117049 36 H 2.453566 7.246580 10.609805 6.048819 6.882570 37 H 4.423288 8.706639 11.363184 6.571843 7.290576 38 H 6.768762 10.780699 12.682197 7.975330 8.786068 39 H 7.115190 9.734075 9.767995 5.796432 7.455996 40 H 4.919350 7.364964 7.983188 3.631364 5.625891 41 H 6.569713 4.507202 2.584488 2.261353 3.778453 42 H 8.867833 4.502923 2.591051 5.991666 6.106260 43 H 7.360810 2.554630 4.506214 5.763784 5.426071 44 H 4.183464 2.295844 6.145159 3.359359 2.073676 45 H 3.538781 3.824924 6.766912 2.721649 2.044321 46 H 4.193425 4.642268 5.468444 2.623607 5.181681 47 H 3.433369 4.387888 6.569908 3.940015 5.961190 48 H 4.592871 3.471642 4.882133 3.367356 5.264871 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447077 6.433791 0.000000 9 N 9.150382 11.239254 7.628150 0.000000 10 C 1.317543 1.358377 5.740601 9.923197 0.000000 11 C 2.200591 1.319582 5.666468 11.312955 2.087823 12 C 2.440103 3.603158 3.364694 10.017032 3.477428 13 C 3.301023 4.419560 2.966895 9.999318 4.297001 14 C 4.615761 5.900852 2.476366 10.045211 5.734273 15 C 5.743694 6.938874 3.180560 10.374850 6.789092 16 C 4.730733 6.443270 1.300711 8.885526 6.000419 17 C 6.070661 8.069020 2.302828 7.749366 7.382747 18 C 5.265954 7.383814 1.381671 6.857002 6.569286 19 C 8.226211 10.372660 6.488059 1.157424 9.084283 20 C 5.639500 7.873009 2.467409 5.383526 6.861189 21 C 6.543129 8.787680 3.729530 4.825835 7.719389 22 C 7.257116 9.502128 4.874448 3.505135 8.325957 23 C 7.175903 9.386610 5.086506 2.591364 8.154034 24 C 6.359875 8.533623 4.254308 3.505570 7.342423 25 C 5.539208 7.738166 2.876188 4.826946 6.655133 26 C 4.021786 4.375267 4.426477 11.336561 4.656871 27 C 4.393894 4.490329 5.187813 11.513530 4.782455 28 C 5.474277 5.062747 6.533739 12.828750 5.625649 29 C 6.164358 5.512890 7.204710 13.912304 6.295212 30 C 5.905893 5.415576 6.681764 13.775878 6.200025 31 C 4.901783 4.864567 5.356423 12.552757 5.428488 32 H 2.098323 2.151024 6.363344 9.627913 1.081073 33 H 3.229524 2.146008 6.160083 12.258477 3.146860 34 H 3.252153 5.042303 1.918615 8.150429 4.395684 35 H 5.092262 6.131156 3.316610 10.936799 6.147738 36 H 6.945701 8.963553 3.345303 7.701512 8.242233 37 H 6.913898 9.108364 4.065493 5.629633 8.113044 38 H 8.084697 10.307663 5.830563 3.487448 9.120573 39 H 6.615188 8.680869 4.894462 3.488268 7.479116 40 H 5.133588 7.230888 2.532494 5.639868 6.228444 41 H 4.189744 4.565193 4.939100 10.715166 4.592495 42 H 7.109626 6.236672 8.277317 14.914509 7.118024 43 H 6.699413 6.080224 7.437636 14.682653 6.964941 44 H 3.266326 3.954841 4.073392 10.943982 4.121131 45 H 2.528043 4.182862 2.756415 9.188550 3.751834 46 H 5.641802 6.970873 3.005473 9.657307 6.672818 47 H 6.642234 7.926494 3.474433 10.554616 7.748805 48 H 6.090219 6.952535 4.187041 11.338831 6.994671 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391519 1.551704 0.000000 14 C 4.799100 2.544343 1.563211 0.000000 15 C 5.898169 3.918800 2.562606 1.535154 0.000000 16 C 5.462901 2.976887 2.526360 1.506947 2.481668 17 C 7.239457 4.809270 4.825165 3.916770 4.664938 18 C 6.687094 4.391051 4.274782 3.672810 4.350932 19 C 10.359589 8.947394 8.921857 8.919595 9.277984 20 C 7.392671 5.362213 5.284584 4.937097 5.489378 21 C 8.369193 6.395318 6.521586 6.142873 6.775345 22 C 9.241767 7.469145 7.585666 7.340090 7.892951 23 C 9.243485 7.657826 7.619683 7.538485 7.942969 24 C 8.369229 6.821642 6.595842 6.599880 6.886273 25 C 7.401488 5.630787 5.344820 5.240320 5.575384 26 C 3.313431 2.515640 1.525462 2.537343 2.997910 27 C 3.740129 3.584094 2.536407 3.621034 3.662580 28 C 4.397395 4.719193 3.806082 4.763614 4.651700 29 C 4.696389 5.076714 4.348454 5.118537 5.091575 30 C 4.358239 4.386371 3.844265 4.417068 4.633866 31 C 3.668092 3.103796 2.557271 3.122689 3.614679 32 H 3.131557 4.464276 5.221891 6.638355 7.639455 33 H 1.080373 2.860420 3.598939 4.874860 5.922970 34 H 4.404472 2.664632 1.930538 2.481071 3.076175 35 H 4.909192 2.737901 2.163812 1.091708 2.153264 36 H 8.162272 5.770409 5.884704 4.952553 5.661446 37 H 8.609406 6.547541 6.810285 6.305179 7.047563 38 H 10.073400 8.327015 8.544623 8.268861 8.869992 39 H 8.619529 7.278214 6.937810 7.076263 7.229365 40 H 6.861724 5.149982 4.633851 4.619383 4.804963 41 H 4.036903 3.830739 2.733548 3.865125 3.816586 42 H 5.526401 6.123677 5.431264 6.168389 6.054339 43 H 4.998186 5.062708 4.689753 5.088635 5.344594 44 H 2.719629 1.089644 2.184942 2.812685 4.224806 45 H 3.297443 1.089273 2.176718 2.737934 4.183663 46 H 6.080929 4.222873 2.784298 2.169418 1.091289 47 H 6.848296 4.710608 3.511980 2.171149 1.091836 48 H 5.884184 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402166 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265649 1.433939 2.792163 24 C 5.542484 4.933605 3.763207 2.452062 2.418972 25 C 4.161135 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254419 5.761672 10.287692 6.766975 27 C 4.877200 7.243030 6.561264 10.529267 7.377178 28 C 6.126729 8.530425 7.909934 11.864807 8.754479 29 C 6.576019 8.989371 8.553695 12.909116 9.548790 30 C 5.870219 8.219303 7.962839 12.722177 9.092857 31 C 4.531561 6.861880 6.611887 11.478696 7.764399 32 H 6.787049 7.986846 7.085093 8.883292 7.166568 33 H 5.739705 7.646834 7.230624 11.274917 8.085947 34 H 2.439524 4.188740 3.174144 7.094007 3.779777 35 H 2.120371 4.267240 4.332032 9.797814 5.703131 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820152 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066062 4.644080 2.673057 3.401434 39 H 6.184583 5.870657 4.631903 2.673274 3.401518 40 H 3.784774 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289962 9.773815 6.919521 42 H 7.639158 10.054630 9.629206 13.927026 10.618566 43 H 6.511063 8.775821 8.659596 13.610906 9.864587 44 H 3.387159 5.160314 5.010083 9.858301 6.122576 45 H 2.569926 3.956480 3.547397 8.105410 4.479183 46 H 2.769311 4.791217 4.198034 8.597391 5.102092 47 H 2.685093 4.464691 4.392274 9.448333 5.588337 48 H 3.436944 5.698714 5.407160 10.257740 6.537272 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384461 0.000000 26 C 8.031438 9.070345 9.025230 7.924661 6.718125 27 C 8.701713 9.608507 9.365063 8.151032 7.068830 28 C 10.081812 10.989894 10.723909 9.488904 8.429784 29 C 10.838656 11.845692 11.705925 10.526283 9.386629 30 C 10.316409 11.422371 11.444670 10.359972 9.132608 31 C 8.962947 10.091705 10.173525 9.140112 7.882084 32 H 7.934917 8.373578 8.096637 7.338588 6.842727 33 H 9.088285 10.046643 10.107743 9.217979 8.169384 34 H 5.104232 5.995061 5.838666 4.726286 3.538438 35 H 6.797006 8.065399 8.393764 7.543027 6.170858 36 H 2.929272 4.246330 5.260328 5.271328 4.275259 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262964 9.055510 8.680460 7.413517 6.432217 42 H 11.915355 12.911644 12.743477 11.543397 10.425206 43 H 11.040858 12.198902 12.304754 11.266715 10.006856 44 H 7.076346 8.228540 8.539529 7.771712 6.543281 45 H 5.409787 6.502848 6.797659 6.086107 4.904939 46 H 6.455211 7.444980 7.325335 6.172351 4.940644 47 H 6.782784 7.941761 8.097598 7.136067 5.821944 48 H 7.837320 8.942429 8.944940 7.838042 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625056 5.611887 6.428134 7.187740 7.198973 33 H 3.166891 3.691601 4.096272 4.084714 3.606295 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762822 4.037546 4.989292 5.046449 4.094396 36 H 7.308989 8.318700 9.600878 10.029835 9.215961 37 H 8.331240 9.142013 10.507904 11.150849 10.504437 38 H 10.045610 10.629533 12.012678 12.838452 12.368645 39 H 8.148568 8.190960 9.476259 10.606188 10.581273 40 H 5.904620 6.138666 7.477538 8.484048 8.322464 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740355 3.988577 4.921042 4.976230 4.040818 45 H 3.461033 4.488503 5.708018 6.129331 5.423662 46 H 3.319629 3.649014 4.727631 5.433287 5.217086 47 H 4.007775 4.724214 5.633694 5.956782 5.404701 48 H 2.671910 3.194786 3.927237 4.236248 3.849939 31 32 33 34 35 31 C 0.000000 32 H 6.465154 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026286 4.983566 0.000000 35 H 2.828093 7.126639 4.779186 3.483164 0.000000 36 H 7.861193 8.797972 8.573804 5.229430 5.211595 37 H 9.129035 8.395981 9.261298 5.631974 6.806413 38 H 11.022539 9.126291 10.880907 7.017246 8.931434 39 H 9.437256 7.385068 9.495074 5.012513 8.081797 40 H 7.130537 6.482040 7.592292 2.756326 5.633060 41 H 3.363428 5.278302 4.255430 3.182953 4.521414 42 H 3.383810 7.965855 4.849052 6.933383 6.052599 43 H 2.132515 7.984649 4.102604 6.554029 4.562907 44 H 2.800510 5.158916 2.676932 3.644984 2.560710 45 H 4.099163 4.603028 3.783537 2.559562 3.028961 46 H 4.242057 7.415980 6.260369 2.653072 3.060131 47 H 4.428568 8.596705 6.840281 3.880964 2.513987 48 H 3.069160 7.887764 5.750835 3.754140 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317066 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282717 4.951773 4.298338 0.000000 40 H 4.744403 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814532 10.098901 7.350825 5.456094 42 H 11.091097 12.233099 13.909596 11.582279 9.502360 43 H 9.723640 11.145088 13.113313 11.540830 9.239069 44 H 6.055960 7.086877 9.032284 8.286662 6.107844 45 H 4.864934 5.513065 7.318601 6.655985 4.598975 46 H 5.798749 6.885348 8.468915 6.399644 4.061922 47 H 5.351639 6.963114 8.869832 7.555771 5.164717 48 H 6.691873 8.110827 9.929619 8.105682 5.719924 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479371 5.975356 4.514479 0.000000 45 H 4.571325 7.187101 6.069812 1.770076 0.000000 46 H 3.490865 6.386955 6.050413 4.763256 4.411891 47 H 4.893543 6.869836 5.982838 4.908566 4.829300 48 H 3.558074 5.131264 4.544441 4.417570 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298760 0.0724518 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4448155985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000011 -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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3446 1081. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2366 79. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000028 0.000000758 0.000000287 2 9 0.000000340 0.000001148 0.000000684 3 9 -0.000000414 0.000000384 -0.000000084 4 8 -0.000000165 -0.000000039 -0.000000113 5 7 0.000000670 -0.000000119 0.000000346 6 7 0.000000851 -0.000000666 0.000000284 7 7 0.000000977 -0.000000526 0.000000450 8 7 -0.000000194 0.000000040 -0.000000213 9 7 -0.000000388 -0.000002212 -0.000001088 10 6 0.000000967 -0.000000814 0.000000235 11 6 0.000001035 -0.000000078 0.000000454 12 6 0.000000461 0.000000143 0.000000361 13 6 0.000000051 0.000000338 0.000000193 14 6 -0.000000179 0.000000665 0.000000184 15 6 -0.000000639 0.000000821 -0.000000075 16 6 -0.000000182 0.000000512 0.000000096 17 6 -0.000000062 0.000000295 0.000000074 18 6 -0.000000249 -0.000000053 -0.000000014 19 6 -0.000000660 -0.000001646 -0.000001218 20 6 -0.000000224 -0.000000503 -0.000000394 21 6 -0.000000048 -0.000000695 -0.000000232 22 6 0.000000006 -0.000001161 -0.000000588 23 6 -0.000000317 -0.000001386 -0.000000696 24 6 -0.000000527 -0.000001209 -0.000000648 25 6 -0.000000371 -0.000000814 -0.000000561 26 6 0.000000019 0.000000551 0.000000254 27 6 -0.000000185 0.000000370 0.000000037 28 6 -0.000000221 0.000000581 0.000000076 29 6 -0.000000052 0.000000954 0.000000370 30 6 0.000000129 0.000001150 0.000000531 31 6 0.000000170 0.000000953 0.000000472 32 1 0.000001041 -0.000001190 0.000000162 33 1 0.000000971 0.000000189 0.000000695 34 1 -0.000000162 -0.000000140 -0.000000167 35 1 -0.000000020 0.000000965 0.000000394 36 1 -0.000000031 0.000000286 0.000000107 37 1 0.000000072 -0.000000453 -0.000000149 38 1 -0.000000035 -0.000001207 -0.000000559 39 1 -0.000000695 -0.000001400 -0.000000982 40 1 -0.000000558 -0.000000643 -0.000000619 41 1 -0.000000314 0.000000071 -0.000000160 42 1 -0.000000088 0.000001103 0.000000399 43 1 0.000000262 0.000001446 0.000000751 44 1 0.000000689 0.000000479 0.000000612 45 1 0.000000551 0.000000049 0.000000341 46 1 -0.000000821 0.000000579 -0.000000260 47 1 -0.000000803 0.000001085 -0.000000043 48 1 -0.000000684 0.000001039 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 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 0.000000246 RMS 0.000000042 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= -8.19D-12 DEPred=-3.19D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.10873299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 -0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 0.00000 0.00000 3.24720 R3 2.56415 0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 -0.00000 0.00000 -0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 0.00000 0.00000 2.73871 R10 2.48980 -0.00000 0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 0.00000 0.00000 2.56696 R12 2.49365 -0.00000 0.00000 -0.00000 -0.00000 2.49365 R13 2.45799 -0.00000 0.00000 0.00000 0.00000 2.45799 R14 2.61098 0.00000 0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 0.00000 0.00000 2.95404 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 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 0.00000 0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 0.00000 0.00000 2.64251 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 -0.00000 0.00000 0.00000 0.00000 2.61330 R48 2.62497 -0.00000 0.00000 -0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R50 2.61193 0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 0.00000 0.00000 1.56254 A2 1.86250 0.00000 0.00000 0.00000 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0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00021 D104 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 0.00000 0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 0.00000 0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 0.00000 0.00000 -3.13825 D108 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D109 3.14084 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D112 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D115 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D116 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D117 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D119 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D122 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 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 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.923933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978177 7.926511 6.674007 2 9 0 -1.988329 10.819590 2.821615 3 9 0 2.368721 9.374737 -0.053907 4 8 0 1.084370 8.418131 4.471009 5 7 0 1.125671 11.198114 5.088911 6 7 0 2.144332 10.918988 5.933728 7 7 0 2.700444 12.625179 4.565931 8 7 0 -0.492533 7.381465 6.490037 9 7 0 3.769620 4.254502 11.989565 10 6 0 3.060399 11.798018 5.581521 11 6 0 1.478363 12.214642 4.284374 12 6 0 -0.101736 10.427991 5.116292 13 6 0 -0.055001 9.191339 4.180188 14 6 0 -1.351348 8.339587 4.374187 15 6 0 -1.369533 7.118377 3.444128 16 6 0 -1.478627 7.879734 5.803602 17 6 0 -2.193940 7.228509 8.034328 18 6 0 -0.874657 7.012518 7.765526 19 6 0 2.985497 4.722212 11.278208 20 6 0 0.120908 6.429457 8.682177 21 6 0 -0.114440 6.371120 10.060140 22 6 0 0.818301 5.809792 10.914038 23 6 0 2.013875 5.301475 10.396966 24 6 0 2.264268 5.361292 9.023432 25 6 0 1.322258 5.921800 8.177750 26 6 0 0.070380 9.649147 2.730455 27 6 0 1.179555 9.294258 1.966901 28 6 0 1.284315 9.733451 0.659023 29 6 0 0.321861 10.524077 0.058194 30 6 0 -0.789947 10.885345 0.808457 31 6 0 -0.892049 10.445680 2.114852 32 1 0 4.019515 11.849543 6.077666 33 1 0 0.822066 12.620328 3.528134 34 1 0 0.911363 7.972170 5.323319 35 1 0 -2.207652 8.975366 4.141046 36 1 0 -2.744211 7.002687 8.934935 37 1 0 -1.027453 6.781949 10.475342 38 1 0 0.629019 5.770692 11.980299 39 1 0 3.191409 4.966932 8.624135 40 1 0 1.510875 5.962760 7.112267 41 1 0 1.954281 8.676528 2.399727 42 1 0 0.442388 10.846392 -0.968796 43 1 0 -1.578164 11.502442 0.394351 44 1 0 -0.929926 11.080871 4.842115 45 1 0 -0.239450 10.104769 6.147349 46 1 0 -0.487729 6.499148 3.617009 47 1 0 -2.260803 6.514960 3.627521 48 1 0 -1.377709 7.428435 2.397910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918397 0.000000 3 F 8.715016 5.416651 0.000000 4 O 4.647492 4.234263 4.799949 0.000000 5 N 5.482470 3.870517 5.596289 2.848124 0.000000 6 N 5.978548 5.174361 6.187636 3.085021 1.352516 7 N 7.666042 5.318588 5.658473 4.507767 2.188592 8 N 2.551342 5.245515 7.415060 2.763653 4.375905 9 N 9.341926 12.661188 13.161480 9.004169 10.140180 10 C 7.255790 5.836442 6.173229 4.069590 2.084640 11 C 6.630171 4.012952 5.261034 3.821460 1.343503 12 C 4.117983 2.996352 5.826102 2.421317 1.449264 13 C 4.045229 2.869613 4.882174 1.407336 2.499382 14 C 2.847170 2.994435 5.875242 2.438907 3.849366 15 C 3.697693 3.803868 5.594815 2.960657 5.057233 16 C 1.734486 4.218387 7.165719 2.938475 4.278410 17 C 1.718345 6.333287 9.531197 4.985957 5.954247 18 C 2.539999 6.338480 8.788806 4.082571 5.355819 19 C 8.187283 11.551231 12.265530 7.975717 9.148970 20 C 3.984752 7.620258 9.489283 4.755736 6.054849 21 C 4.699588 8.700378 10.838899 6.071720 7.039237 22 C 6.072200 9.922831 11.636514 6.956066 7.941071 23 C 6.758093 10.190838 11.222216 6.759771 7.983402 24 C 6.291532 9.291939 9.925560 5.609009 7.130593 25 C 4.977334 7.977250 8.987660 4.475287 6.117112 26 C 5.273782 2.369921 3.620821 2.360742 3.012516 27 C 6.427621 3.618378 2.346115 2.654659 3.657119 28 C 7.590383 4.070221 1.346432 4.037485 4.668438 29 C 7.836235 3.613972 2.350146 4.948673 5.138925 30 C 6.924430 2.343768 3.605937 4.797342 4.699968 31 C 5.611064 1.356890 4.059933 3.683567 3.671835 32 H 8.044469 6.910634 6.815129 4.792808 3.126712 33 H 6.809573 3.411766 5.075138 4.314659 2.133282 34 H 4.117641 4.772267 5.745054 0.977366 3.241541 35 H 2.847752 2.278194 6.220958 3.355115 4.117050 36 H 2.453566 7.246571 10.609805 6.048814 6.882550 37 H 4.423290 8.706628 11.363170 6.571827 7.290549 38 H 6.768763 10.780694 12.682185 7.975319 8.786057 39 H 7.115188 9.734091 9.768008 5.796451 7.456052 40 H 4.919347 7.364979 7.983204 3.631391 5.625947 41 H 6.569713 4.507202 2.584488 2.261354 3.778452 42 H 8.867829 4.502923 2.591051 5.991666 6.106258 43 H 7.360802 2.554630 4.506213 5.763784 5.426069 44 H 4.183437 2.295845 6.145160 3.359359 2.073676 45 H 3.538757 3.824925 6.766911 2.721648 2.044321 46 H 4.193439 4.642270 5.468450 2.623606 5.181682 47 H 3.433392 4.387888 6.569911 3.940015 5.961191 48 H 4.592883 3.471644 4.882135 3.367354 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447090 6.433803 0.000000 9 N 9.150416 11.239294 7.628149 0.000000 10 C 1.317543 1.358377 5.740615 9.923238 0.000000 11 C 2.200591 1.319582 5.666479 11.312987 2.087823 12 C 2.440103 3.603158 3.364701 10.017048 3.477429 13 C 3.301022 4.419563 2.966898 9.999323 4.297002 14 C 4.615762 5.900854 2.476365 10.045209 5.734275 15 C 5.743693 6.938878 3.180551 10.374834 6.789093 16 C 4.730733 6.443269 1.300711 8.885525 6.000419 17 C 6.070648 8.069004 2.302828 7.749365 7.382733 18 C 5.265956 7.383816 1.381671 6.857001 6.569289 19 C 8.226242 10.372695 6.488058 1.157424 9.084320 20 C 5.639513 7.873021 2.467409 5.383525 6.861203 21 C 6.543121 8.787671 3.729528 4.825835 7.719381 22 C 7.257117 9.502128 4.874446 3.505135 8.325959 23 C 7.175930 9.386639 5.086505 2.591363 8.154066 24 C 6.359925 8.533676 4.254309 3.505569 7.342480 25 C 5.539254 7.738213 2.876189 4.826945 6.655184 26 C 4.021783 4.375269 4.426478 11.336565 4.656870 27 C 4.393889 4.490334 5.187814 11.513530 4.782454 28 C 5.474271 5.062751 6.533740 12.828750 5.625647 29 C 6.164354 5.512892 7.204711 13.912305 6.295209 30 C 5.905890 5.415576 6.681765 13.775882 6.200022 31 C 4.901780 4.864567 5.356424 12.552762 5.428486 32 H 2.098323 2.151024 6.363359 9.627961 1.081073 33 H 3.229524 2.146008 6.160091 12.258505 3.146860 34 H 3.252161 5.042315 1.918617 8.150431 4.395695 35 H 5.092263 6.131156 3.316611 10.936800 6.147739 36 H 6.945683 8.963531 3.345303 7.701512 8.242213 37 H 6.913869 9.108332 4.065491 5.629633 8.113012 38 H 8.084686 10.307650 5.830561 3.487448 9.120560 39 H 6.615258 8.680946 4.894463 3.488267 7.479198 40 H 5.133656 7.230956 2.532496 5.639868 6.228518 41 H 4.189739 4.565200 4.939101 10.715165 4.592495 42 H 7.109621 6.236674 8.277317 14.914510 7.118021 43 H 6.699410 6.080222 7.437637 14.682658 6.964938 44 H 3.266327 3.954840 4.073397 10.943998 4.121131 45 H 2.528044 4.182861 2.756423 9.188567 3.751834 46 H 5.641801 6.970880 3.005461 9.657285 6.672821 47 H 6.642234 7.926498 3.474423 10.554595 7.748807 48 H 6.090217 6.952539 4.187033 11.338814 6.994672 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391522 1.551704 0.000000 14 C 4.799102 2.544342 1.563212 0.000000 15 C 5.898173 3.918799 2.562606 1.535153 0.000000 16 C 5.462900 2.976883 2.526359 1.506947 2.481669 17 C 7.239440 4.809255 4.825159 3.916770 4.664945 18 C 6.687094 4.391048 4.274781 3.672809 4.350930 19 C 10.359618 8.947409 8.921862 8.919592 9.277968 20 C 7.392680 5.362217 5.284585 4.937095 5.489370 21 C 8.369184 6.395310 6.521580 6.142870 6.775342 22 C 9.241766 7.469143 7.585662 7.340088 7.892944 23 C 9.243508 7.657839 7.619687 7.538483 7.942955 24 C 8.369273 6.821668 6.595854 6.599879 6.886254 25 C 7.401528 5.630812 5.344832 5.240320 5.575366 26 C 3.313434 2.515640 1.525462 2.537343 2.997912 27 C 3.740135 3.584093 2.536407 3.621035 3.662582 28 C 4.397401 4.719192 3.806082 4.763615 4.651703 29 C 4.696392 5.076714 4.348454 5.118537 5.091578 30 C 4.358240 4.386372 3.844265 4.417068 4.633868 31 C 3.668093 3.103797 2.557271 3.122688 3.614681 32 H 3.131557 4.464276 5.221892 6.638357 7.639456 33 H 1.080373 2.860420 3.598943 4.874862 5.922975 34 H 4.404482 2.664636 1.930539 2.481070 3.076168 35 H 4.909192 2.737902 2.163812 1.091708 2.153264 36 H 8.162250 5.770391 5.884698 4.952554 5.661456 37 H 8.609376 6.547518 6.810271 6.305175 7.047565 38 H 10.073388 8.327005 8.544615 8.268858 8.869987 39 H 8.619592 7.278251 6.937828 7.076263 7.229342 40 H 6.861783 5.150021 4.633873 4.619384 4.804940 41 H 4.036910 3.830738 2.733548 3.865126 3.816588 42 H 5.526404 6.123678 5.431264 6.168389 6.054342 43 H 4.998186 5.062709 4.689753 5.088634 5.344595 44 H 2.719627 1.089644 2.184942 2.812683 4.224805 45 H 3.297442 1.089273 2.176718 2.737934 4.183662 46 H 6.080935 4.222872 2.784298 2.169418 1.091289 47 H 6.848299 4.710607 3.511980 2.171148 1.091836 48 H 5.884189 4.244413 2.834414 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431442 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605365 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226101 0.000000 21 C 4.717525 3.027102 2.500914 3.716477 1.399133 22 C 5.973031 4.402168 3.771708 2.451977 2.418997 23 C 6.320126 5.196270 4.265649 1.433939 2.792162 24 C 5.542484 4.933604 3.763207 2.452062 2.418972 25 C 4.161135 3.753892 2.487173 3.717286 1.398358 26 C 3.869687 6.254415 5.761671 10.287695 6.766975 27 C 4.877200 7.243028 6.561264 10.529267 7.377178 28 C 6.126729 8.530424 7.909933 11.864807 8.754479 29 C 6.576018 8.989368 8.553694 12.909117 9.548790 30 C 5.870217 8.219298 7.962838 12.722180 9.092858 31 C 4.531560 6.861874 6.611886 11.478700 7.764399 32 H 6.787051 7.986833 7.085097 8.883336 7.166584 33 H 5.739702 7.646816 7.230623 11.274942 8.085955 34 H 2.439523 4.188737 3.174143 7.094009 3.779777 35 H 2.120371 4.267240 4.332032 9.797815 5.703132 36 H 3.489436 1.079299 2.205186 6.597049 2.932812 37 H 4.820151 2.742017 2.723896 4.581580 2.158338 38 H 6.858704 5.066065 4.644080 2.673056 3.401434 39 H 6.184583 5.870655 4.631903 2.673273 3.401518 40 H 3.784775 4.022184 2.686913 4.590047 2.148122 41 H 4.899602 7.145154 6.289962 9.773814 6.919520 42 H 7.639157 10.054628 9.629205 13.927027 10.618566 43 H 6.511061 8.775816 8.659595 13.610910 9.864588 44 H 3.387153 5.160295 5.010078 9.858315 6.122579 45 H 2.569923 3.956462 3.547394 8.105425 4.479188 46 H 2.769311 4.791224 4.198030 8.597370 5.102080 47 H 2.685095 4.464703 4.392272 9.448313 5.588328 48 H 3.436945 5.698720 5.407157 10.257724 6.537264 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405838 1.384460 0.000000 26 C 8.031432 9.070340 9.025233 7.924671 6.718135 27 C 8.701705 9.608500 9.365063 8.151040 7.068839 28 C 10.081805 10.989887 10.723909 9.488911 8.429792 29 C 10.838650 11.845687 11.705926 10.526291 9.386636 30 C 10.316403 11.422368 11.444673 10.359981 9.132616 31 C 8.962942 10.091702 10.173528 9.140122 7.882093 32 H 7.934910 8.373581 8.096674 7.338653 6.842783 33 H 9.088275 10.046641 10.107763 9.218018 8.169419 34 H 5.104224 5.995055 5.838668 4.726296 3.538450 35 H 6.797006 8.065399 8.393766 7.543029 6.170859 36 H 2.929276 4.246332 5.260327 5.271326 4.275256 37 H 1.083866 2.131748 3.383434 3.868040 3.397047 38 H 2.144821 1.083636 2.155210 3.403631 3.868177 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262955 9.055502 8.680459 7.413525 6.432226 42 H 11.915349 12.911638 12.743478 11.543405 10.425213 43 H 11.040853 12.198899 12.304758 11.266724 10.006864 44 H 7.076337 8.228537 8.539541 7.771736 6.543303 45 H 5.409778 6.502845 6.797673 6.086135 4.904966 46 H 6.455205 7.444969 7.325317 6.172327 4.940621 47 H 6.782783 7.941756 8.097581 7.136041 5.821920 48 H 7.837316 8.942421 8.944926 7.838024 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625054 5.611884 6.428130 7.187736 7.198970 33 H 3.166899 3.691611 4.096283 4.084723 3.606300 34 H 3.200382 3.617372 4.999686 5.880585 5.636047 35 H 2.762821 4.037545 4.989291 5.046447 4.094394 36 H 7.308984 8.318698 9.600876 10.029831 9.215955 37 H 8.331227 9.142000 10.507891 11.150836 10.504425 38 H 10.045601 10.629522 12.012667 12.838442 12.368637 39 H 8.148584 8.190975 9.476272 10.606202 10.581287 40 H 5.904638 6.138684 7.477554 8.484063 8.322478 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740356 3.988578 4.921043 4.976232 4.040820 45 H 3.461033 4.488502 5.708018 6.129331 5.423663 46 H 3.319632 3.649018 4.727636 5.433292 5.217090 47 H 4.007776 4.724216 5.633696 5.956783 5.404702 48 H 2.671911 3.194787 3.927239 4.236250 3.849942 31 32 33 34 35 31 C 0.000000 32 H 6.465152 0.000000 33 H 3.108802 4.161478 0.000000 34 H 4.434502 5.026297 4.983576 0.000000 35 H 2.828092 7.126640 4.779185 3.483163 0.000000 36 H 7.861186 8.797953 8.573781 5.229426 5.211595 37 H 9.129024 8.395948 9.261269 5.631961 6.806413 38 H 11.022532 9.126278 10.880895 7.017236 8.931434 39 H 9.437271 7.385161 9.495130 5.012530 8.081800 40 H 7.130553 6.482120 7.592343 2.756353 5.633062 41 H 3.363428 5.278300 4.255441 3.182952 4.521414 42 H 3.383810 7.965850 4.849060 6.933382 6.052598 43 H 2.132515 7.984645 4.102606 6.554029 4.562905 44 H 2.800512 5.158916 2.676930 3.644986 2.560709 45 H 4.099163 4.603029 3.783535 2.559566 3.028964 46 H 4.242060 7.415983 6.260376 2.653064 3.060131 47 H 4.428569 8.596707 6.840284 3.880958 2.513987 48 H 3.069163 7.887764 5.750842 3.754133 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317075 0.000000 38 H 4.708581 2.455898 0.000000 39 H 6.282713 4.951773 4.298338 0.000000 40 H 4.744399 4.292371 4.950989 2.470144 0.000000 41 H 8.221101 8.814518 10.098889 7.350840 5.456114 42 H 11.091094 12.233087 13.909587 11.582292 9.502373 43 H 9.723633 11.145077 13.113307 11.540844 9.239082 44 H 6.055938 7.086854 9.032274 8.286696 6.107876 45 H 4.864912 5.513040 7.318590 6.656023 4.599015 46 H 5.798758 6.885348 8.468907 6.399613 4.061891 47 H 5.351655 6.963124 8.869831 7.555737 5.164682 48 H 6.691882 8.110828 9.929614 8.105659 5.719902 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479372 5.975358 4.514481 0.000000 45 H 4.571324 7.187101 6.069813 1.770076 0.000000 46 H 3.490869 6.386960 6.050416 4.763256 4.411889 47 H 4.893545 6.869838 5.982839 4.908565 4.829299 48 H 3.558075 5.131267 4.544444 4.417571 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298761 0.0724516 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445924492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= -0.000005 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2836 2414. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2786 367. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000197 0.000000735 0.000000296 2 9 0.000000358 0.000001165 0.000000665 3 9 -0.000000388 0.000000368 -0.000000110 4 8 -0.000000117 -0.000000016 -0.000000155 5 7 0.000000760 -0.000000320 0.000000556 6 7 0.000000550 -0.000000443 0.000000043 7 7 0.000001396 -0.000000481 0.000000510 8 7 -0.000000243 0.000000159 -0.000000065 9 7 -0.000000542 -0.000002082 -0.000001225 10 6 0.000000978 -0.000000835 0.000000187 11 6 0.000000740 -0.000000335 0.000000622 12 6 0.000000714 0.000000343 0.000000384 13 6 -0.000000074 0.000000315 0.000000118 14 6 -0.000000174 0.000000733 0.000000103 15 6 -0.000000669 0.000000851 -0.000000031 16 6 0.000000095 0.000000348 0.000000250 17 6 -0.000000053 0.000000223 0.000000070 18 6 -0.000000093 -0.000000029 -0.000000244 19 6 -0.000000188 -0.000001958 -0.000000790 20 6 -0.000000246 -0.000000520 -0.000000323 21 6 -0.000000123 -0.000000667 -0.000000404 22 6 -0.000000319 -0.000001054 -0.000000503 23 6 -0.000000335 -0.000001353 -0.000000811 24 6 -0.000000460 -0.000001149 -0.000000927 25 6 -0.000000525 -0.000000716 -0.000000589 26 6 0.000000075 0.000000555 0.000000195 27 6 -0.000000237 0.000000367 0.000000070 28 6 -0.000000261 0.000000566 0.000000131 29 6 -0.000000028 0.000000956 0.000000352 30 6 0.000000110 0.000001160 0.000000573 31 6 0.000000170 0.000000931 0.000000493 32 1 0.000001038 -0.000001189 0.000000132 33 1 0.000000918 0.000000263 0.000000594 34 1 -0.000000203 -0.000000180 -0.000000106 35 1 -0.000000025 0.000000971 0.000000384 36 1 -0.000000048 0.000000267 0.000000097 37 1 0.000000084 -0.000000533 -0.000000150 38 1 -0.000000042 -0.000001277 -0.000000481 39 1 -0.000000620 -0.000001358 -0.000000960 40 1 -0.000000527 -0.000000604 -0.000000575 41 1 -0.000000326 0.000000058 -0.000000175 42 1 -0.000000086 0.000001108 0.000000388 43 1 0.000000271 0.000001466 0.000000751 44 1 0.000000649 0.000000472 0.000000606 45 1 0.000000535 0.000000029 0.000000336 46 1 -0.000000801 0.000000566 -0.000000251 47 1 -0.000000809 0.000001079 -0.000000040 48 1 -0.000000685 0.000001046 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 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 0.000000390 RMS 0.000000081 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= -9.55D-12 DEPred=-8.92D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.44154525D-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= 2.88362068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 -0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 0.00000 0.00000 0.00000 0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 0.00000 0.00000 0.00000 0.00000 1.84695 R7 2.55588 -0.00000 0.00000 -0.00000 -0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 -0.00000 2.53885 R9 2.73871 -0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 -0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 -0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 -0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 -0.00000 -0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 -0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 -0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R31 2.78461 -0.00000 0.00000 -0.00000 -0.00000 2.78461 R32 2.70975 0.00000 0.00000 0.00000 0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 0.00000 0.00000 0.00000 0.00000 2.64234 R38 2.04778 0.00000 0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 0.00000 0.00000 0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 0.00000 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 2.63156 R44 2.63188 0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 -0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 -0.00000 0.00000 -0.00000 -0.00000 2.04329 R47 2.61330 -0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 A1 1.56254 -0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 -0.00000 0.00000 -0.00000 -0.00000 1.86250 A3 1.90973 -0.00000 0.00000 -0.00000 -0.00000 1.90973 A4 2.11344 0.00000 0.00000 -0.00000 -0.00000 2.11344 A5 2.25972 0.00000 0.00000 0.00000 0.00000 2.25972 A6 1.79158 0.00000 0.00000 0.00000 0.00000 1.79158 A7 1.78799 -0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 -0.00000 0.00000 0.00000 0.00000 1.96038 A9 2.00632 -0.00000 0.00000 -0.00000 -0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 -0.00000 2.12464 A11 2.15220 -0.00000 0.00000 0.00000 0.00000 2.15220 A12 1.92916 0.00000 0.00000 0.00000 0.00000 1.92916 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20821 -0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 -0.00000 0.00000 -0.00000 -0.00000 1.96773 A16 1.89712 0.00000 0.00000 0.00000 0.00000 1.89712 A17 1.85734 0.00000 0.00000 -0.00000 -0.00000 1.85734 A18 1.92688 0.00000 0.00000 0.00000 0.00000 1.92688 A19 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A20 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A21 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A22 1.92450 -0.00000 0.00000 -0.00000 -0.00000 1.92450 A23 1.86997 0.00000 0.00000 -0.00000 -0.00000 1.86997 A24 1.91176 0.00000 0.00000 0.00000 0.00000 1.91176 A25 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A26 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A27 1.94774 -0.00000 0.00000 0.00000 0.00000 1.94774 A28 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A29 1.88246 0.00000 0.00000 0.00000 0.00000 1.88246 A30 1.90807 -0.00000 0.00000 -0.00000 -0.00000 1.90807 A31 1.90139 0.00000 0.00000 -0.00000 -0.00000 1.90139 A32 1.89023 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A33 1.92393 -0.00000 0.00000 -0.00000 -0.00000 1.92393 A34 1.92575 -0.00000 0.00000 -0.00000 -0.00000 1.92575 A35 1.93362 -0.00000 0.00000 0.00000 0.00000 1.93362 A36 1.89589 0.00000 0.00000 0.00000 0.00000 1.89589 A37 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A38 1.88805 0.00000 0.00000 -0.00000 -0.00000 1.88805 A39 1.98333 0.00000 0.00000 -0.00000 -0.00000 1.98333 A40 2.14218 -0.00000 0.00000 -0.00000 -0.00000 2.14218 A41 2.15730 0.00000 0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10934 -0.00000 0.00000 -0.00000 -0.00000 2.10933 A44 2.24544 0.00000 0.00000 0.00000 0.00000 2.24544 A45 1.99025 0.00000 0.00000 -0.00000 -0.00000 1.99025 A46 2.08641 -0.00000 0.00000 0.00000 0.00000 2.08641 A47 2.20646 -0.00000 0.00000 -0.00000 -0.00000 2.20646 A48 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A49 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09404 A50 2.07675 0.00000 0.00000 -0.00000 -0.00000 2.07675 A51 2.10755 0.00000 0.00000 0.00000 0.00000 2.10755 A52 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A53 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A54 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A55 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A56 2.09451 -0.00000 0.00000 -0.00000 -0.00000 2.09451 A57 2.09320 0.00000 0.00000 -0.00000 -0.00000 2.09320 A58 2.09431 0.00000 0.00000 0.00000 0.00000 2.09431 A59 2.09568 -0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 -0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 -0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A70 2.09070 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 -0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 -0.00000 0.00000 -0.00000 -0.00000 2.06795 A73 2.07464 -0.00000 0.00000 -0.00000 -0.00000 2.07464 A74 2.14060 0.00000 0.00000 0.00000 0.00000 2.14060 A75 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 A76 2.09977 0.00000 0.00000 0.00000 0.00000 2.09977 A77 2.12211 0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 -0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 -0.00000 0.00000 -0.00000 -0.00000 2.05369 A83 2.15155 -0.00000 0.00000 0.00000 0.00000 2.15155 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 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 -3.11461 0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27261 0.00000 0.00000 -0.00002 -0.00002 1.27260 D6 -0.83467 -0.00000 0.00000 -0.00002 -0.00002 -0.83468 D7 -2.93358 0.00000 0.00000 -0.00002 -0.00002 -2.93359 D8 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00001 -0.00001 3.11843 D10 -0.00141 0.00000 0.00000 -0.00000 -0.00000 -0.00141 D11 -3.13383 -0.00000 0.00000 0.00000 0.00000 -3.13383 D12 -3.11633 0.00000 0.00000 0.00001 0.00001 -3.11632 D13 0.03444 0.00000 0.00000 0.00001 0.00001 0.03444 D14 -1.55817 0.00000 0.00000 -0.00000 -0.00000 -1.55818 D15 2.58269 0.00000 0.00000 -0.00001 -0.00001 2.58269 D16 0.54315 -0.00000 0.00000 -0.00001 -0.00001 0.54315 D17 1.55404 -0.00000 0.00000 -0.00001 -0.00001 1.55403 D18 -0.58828 -0.00000 0.00000 -0.00001 -0.00001 -0.58829 D19 -2.62782 -0.00000 0.00000 -0.00001 -0.00001 -2.62783 D20 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D21 3.13439 0.00000 0.00000 0.00000 0.00000 3.13439 D22 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D23 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D24 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D25 3.13325 0.00000 0.00000 0.00000 0.00000 3.13325 D26 -0.00748 0.00000 0.00000 -0.00000 -0.00000 -0.00748 D27 -3.12024 0.00000 0.00000 0.00001 0.00001 -3.12023 D28 0.01306 0.00000 0.00000 0.00000 0.00000 0.01306 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0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00021 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D105 -0.01147 0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 0.00000 0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D121 3.13813 -0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000304 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.557970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978200 7.926446 6.673984 2 9 0 -1.988322 10.819618 2.821633 3 9 0 2.368690 9.374722 -0.053924 4 8 0 1.084358 8.418113 4.470995 5 7 0 1.125698 11.198085 5.088917 6 7 0 2.144353 10.918942 5.933736 7 7 0 2.700502 12.625115 4.565932 8 7 0 -0.492537 7.381478 6.490039 9 7 0 3.769646 4.254596 11.989592 10 6 0 3.060439 11.797950 5.581526 11 6 0 1.478412 12.214602 4.284376 12 6 0 -0.101722 10.427983 5.116297 13 6 0 -0.055007 9.191335 4.180185 14 6 0 -1.351361 8.339597 4.374188 15 6 0 -1.369569 7.118395 3.444116 16 6 0 -1.478637 7.879727 5.803598 17 6 0 -2.193960 7.228447 8.034305 18 6 0 -0.874667 7.012500 7.765518 19 6 0 2.985517 4.722286 11.278228 20 6 0 0.120905 6.429461 8.682175 21 6 0 -0.114474 6.371072 10.060130 22 6 0 0.818273 5.809765 10.914036 23 6 0 2.013887 5.301524 10.396979 24 6 0 2.264310 5.361393 9.023452 25 6 0 1.322292 5.921878 8.177763 26 6 0 0.070371 9.649149 2.730454 27 6 0 1.179536 9.294249 1.966891 28 6 0 1.284294 9.733448 0.659015 29 6 0 0.321848 10.524091 0.058197 30 6 0 -0.789950 10.885369 0.808468 31 6 0 -0.892051 10.445699 2.114861 32 1 0 4.019556 11.849456 6.077671 33 1 0 0.822124 12.620300 3.528135 34 1 0 0.911356 7.972162 5.323311 35 1 0 -2.207660 8.975387 4.141060 36 1 0 -2.744236 7.002597 8.934901 37 1 0 -1.027518 6.781842 10.475322 38 1 0 0.628967 5.770625 11.980290 39 1 0 3.191481 4.967092 8.624166 40 1 0 1.510934 5.962878 7.112286 41 1 0 1.954256 8.676506 2.399709 42 1 0 0.442373 10.846410 -0.968792 43 1 0 -1.578162 11.502480 0.394371 44 1 0 -0.929902 11.080877 4.842124 45 1 0 -0.239440 10.104758 6.147352 46 1 0 -0.487770 6.499155 3.616983 47 1 0 -2.260844 6.514986 3.627512 48 1 0 -1.377752 7.428463 2.397902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918426 0.000000 3 F 8.715015 5.416651 0.000000 4 O 4.647502 4.234263 4.799948 0.000000 5 N 5.482521 3.870521 5.596293 2.848119 0.000000 6 N 5.978591 5.174365 6.187650 3.085020 1.352515 7 N 7.666097 5.318597 5.658465 4.507749 2.188592 8 N 2.551342 5.245511 7.415058 2.763647 4.375878 9 N 9.341927 12.661168 13.161483 9.004162 10.140109 10 C 7.255837 5.836448 6.173236 4.069579 2.084640 11 C 6.630227 4.012960 5.261023 3.821444 1.343503 12 C 4.118034 2.996351 5.826103 2.421317 1.449264 13 C 4.045248 2.869613 4.882174 1.407336 2.499381 14 C 2.847167 2.994437 5.875239 2.438906 3.849365 15 C 3.697659 3.803865 5.594809 2.960659 5.057232 16 C 1.734487 4.218394 7.165717 2.938475 4.278414 17 C 1.718345 6.333305 9.531197 4.985965 5.954281 18 C 2.539999 6.338484 8.788807 4.082573 5.355816 19 C 8.187284 11.551213 12.265533 7.975711 9.148905 20 C 3.984752 7.620254 9.489285 4.755735 6.054823 21 C 4.699585 8.700386 10.838916 6.071738 7.039250 22 C 6.072198 9.922831 11.636531 6.956080 7.941064 23 C 6.758094 10.190824 11.222219 6.759766 7.983346 24 C 6.291535 9.291914 9.925546 5.608983 7.130496 25 C 4.977337 7.977228 8.987645 4.475258 6.117024 26 C 5.273796 2.369921 3.620821 2.360742 3.012518 27 C 6.427626 3.618378 2.346115 2.654658 3.657122 28 C 7.590387 4.070221 1.346432 4.037484 4.668442 29 C 7.836244 3.613972 2.350146 4.948672 5.138929 30 C 6.924445 2.343768 3.605938 4.797342 4.699973 31 C 5.611083 1.356890 4.059933 3.683567 3.671840 32 H 8.044513 6.910640 6.815139 4.792798 3.126712 33 H 6.809633 3.411775 5.075114 4.314641 2.133282 34 H 4.117651 4.772267 5.745055 0.977366 3.241521 35 H 2.847756 2.278198 6.220960 3.355115 4.117049 36 H 2.453565 7.246593 10.609805 6.048824 6.882594 37 H 4.423286 8.706650 11.363199 6.571861 7.290604 38 H 6.768760 10.780702 12.682210 7.975342 8.786073 39 H 7.115192 9.734054 9.767980 5.796408 7.455918 40 H 4.919353 7.364946 7.983170 3.631331 5.625817 41 H 6.569714 4.507202 2.584488 2.261352 3.778454 42 H 8.867837 4.502923 2.591051 5.991665 6.106263 43 H 7.360820 2.554630 4.506214 5.763783 5.426074 44 H 4.183501 2.295843 6.145157 3.359359 2.073677 45 H 3.538813 3.824921 6.766913 2.721651 2.044321 46 H 4.193406 4.642266 5.468437 2.623608 5.181680 47 H 3.433338 4.387888 6.569904 3.940016 5.961190 48 H 4.592853 3.471639 4.882131 3.367359 5.264872 6 7 8 9 10 6 N 0.000000 7 N 2.256372 0.000000 8 N 4.447056 6.433771 0.000000 9 N 9.150326 11.239189 7.628150 0.000000 10 C 1.317543 1.358377 5.740579 9.923128 0.000000 11 C 2.200591 1.319583 5.666452 11.312904 2.087823 12 C 2.440102 3.603158 3.364683 10.017004 3.477428 13 C 3.301023 4.419556 2.966890 9.999309 4.296999 14 C 4.615759 5.900850 2.476367 10.045214 5.734270 15 C 5.743693 6.938870 3.180573 10.374875 6.789088 16 C 4.730731 6.443270 1.300710 8.885526 6.000416 17 C 6.070676 8.069039 2.302828 7.749366 7.382763 18 C 5.265946 7.383808 1.381671 6.857002 6.569277 19 C 8.226159 10.372601 6.488059 1.157424 9.084220 20 C 5.639476 7.872986 2.467409 5.383526 6.861163 21 C 6.543130 8.787682 3.729531 4.825835 7.719389 22 C 7.257104 9.502115 4.874449 3.505135 8.325942 23 C 7.175858 9.386561 5.086506 2.591364 8.153981 24 C 6.359802 8.533546 4.254308 3.505570 7.342339 25 C 5.539142 7.738099 2.876187 4.826946 6.655060 26 C 4.021790 4.375265 4.426474 11.336554 4.656872 27 C 4.393900 4.490325 5.187811 11.513527 4.782457 28 C 5.474284 5.062745 6.533738 12.828748 5.625653 29 C 6.164365 5.512892 7.204709 13.912299 6.295217 30 C 5.905898 5.415580 6.681763 13.775870 6.200031 31 C 4.901787 4.864570 5.356420 12.552748 5.428492 32 H 2.098323 2.151024 6.363321 9.627832 1.081073 33 H 3.229524 2.146008 6.160070 12.258431 3.146860 34 H 3.252140 5.042285 1.918613 8.150424 4.395667 35 H 5.092260 6.131157 3.316609 10.936796 6.147737 36 H 6.945722 8.963580 3.345303 7.701513 8.242256 37 H 6.913926 9.108396 4.065496 5.629633 8.113075 38 H 8.084700 10.307667 5.830564 3.487448 9.120575 39 H 6.615089 8.680762 4.894461 3.488268 7.479000 40 H 5.133495 7.230795 2.532492 5.639868 6.228343 41 H 4.189750 4.565186 4.939098 10.715166 4.592495 42 H 7.109634 6.236674 8.277316 14.914505 7.118031 43 H 6.699418 6.080230 7.437635 14.682644 6.964948 44 H 3.266326 3.954843 4.073385 10.943956 4.121132 45 H 2.528042 4.182863 2.756400 9.188521 3.751834 46 H 5.641802 6.970865 3.005489 9.657340 6.672813 47 H 6.642233 7.926491 3.474447 10.554646 7.748801 48 H 6.090221 6.952532 4.187052 11.338856 6.994670 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391515 1.551704 0.000000 14 C 4.799099 2.544343 1.563211 0.000000 15 C 5.898166 3.918800 2.562606 1.535154 0.000000 16 C 5.462903 2.976892 2.526362 1.506948 2.481668 17 C 7.239477 4.809289 4.825172 3.916770 4.664929 18 C 6.687091 4.391052 4.274783 3.672811 4.350937 19 C 10.359543 8.947369 8.921849 8.919597 9.278007 20 C 7.392653 5.362204 5.284582 4.937098 5.489390 21 C 8.369197 6.395325 6.521593 6.142875 6.775352 22 C 9.241758 7.469143 7.585669 7.340093 7.892963 23 C 9.243446 7.657805 7.619676 7.538487 7.942990 24 C 8.369166 6.821606 6.595826 6.599881 6.886300 25 C 7.401433 5.630753 5.344804 5.240322 5.575409 26 C 3.313428 2.515640 1.525462 2.537343 2.997909 27 C 3.740124 3.584094 2.536407 3.621033 3.662577 28 C 4.397392 4.719193 3.806082 4.763613 4.651697 29 C 4.696388 5.076714 4.348454 5.118537 5.091572 30 C 4.358241 4.386371 3.844265 4.417069 4.633864 31 C 3.668094 3.103796 2.557271 3.122689 3.614678 32 H 3.131557 4.464275 5.221889 6.638352 7.639451 33 H 1.080373 2.860420 3.598934 4.874860 5.922967 34 H 4.404456 2.664627 1.930538 2.481074 3.076184 35 H 4.909194 2.737900 2.163812 1.091708 2.153264 36 H 8.162300 5.770433 5.884713 4.952553 5.661434 37 H 8.609436 6.547565 6.810300 6.305182 7.047562 38 H 10.073405 8.327022 8.544631 8.268864 8.869999 39 H 8.619442 7.278163 6.937786 7.076264 7.229398 40 H 6.861646 5.149932 4.633824 4.619384 4.804996 41 H 4.036896 3.830740 2.733548 3.865123 3.816584 42 H 5.526401 6.123677 5.431264 6.168389 6.054336 43 H 4.998190 5.062707 4.689753 5.088636 5.344592 44 H 2.719631 1.089644 2.184943 2.812688 4.224807 45 H 3.297444 1.089273 2.176718 2.737932 4.183663 46 H 6.080922 4.222873 2.784297 2.169418 1.091289 47 H 6.848294 4.710608 3.511980 2.171149 1.091836 48 H 5.884181 4.244413 2.834415 2.176366 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737550 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717526 3.027098 2.500914 3.716477 1.399133 22 C 5.973032 4.402165 3.771708 2.451977 2.418997 23 C 6.320127 5.196271 4.265650 1.433939 2.792163 24 C 5.542484 4.933606 3.763207 2.452062 2.418972 25 C 4.161135 3.753895 2.487174 3.717286 1.398358 26 C 3.869688 6.254424 5.761673 10.287686 6.766973 27 C 4.877199 7.243033 6.561265 10.529264 7.377177 28 C 6.126729 8.530427 7.909934 11.864805 8.754479 29 C 6.576020 8.989375 8.553696 12.909112 9.548789 30 C 5.870221 8.219309 7.962841 12.722170 9.092856 31 C 4.531564 6.861887 6.611889 11.478688 7.764397 32 H 6.787045 7.986859 7.085081 8.883219 7.166538 33 H 5.739709 7.646856 7.230624 11.274876 8.085933 34 H 2.439525 4.188745 3.174145 7.094002 3.779776 35 H 2.120371 4.267240 4.332030 9.797812 5.703129 36 H 3.489436 1.079299 2.205186 6.597050 2.932812 37 H 4.820153 2.742008 2.723896 4.581580 2.158339 38 H 6.858705 5.066060 4.644079 2.673057 3.401434 39 H 6.184582 5.870659 4.631904 2.673274 3.401518 40 H 3.784774 4.022191 2.686914 4.590047 2.148123 41 H 4.899599 7.145155 6.289962 9.773814 6.919521 42 H 7.639159 10.054634 9.629207 13.927023 10.618566 43 H 6.511066 8.775829 8.659598 13.610898 9.864586 44 H 3.387167 5.160338 5.010087 9.858277 6.122570 45 H 2.569929 3.956502 3.547398 8.105383 4.479172 46 H 2.769311 4.791209 4.198042 8.597421 5.102109 47 H 2.685091 4.464675 4.392277 9.448361 5.588351 48 H 3.436944 5.698705 5.407164 10.257763 6.537283 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410265 2.784563 2.405839 1.384461 0.000000 26 C 8.031445 9.070349 9.025225 7.924648 6.718112 27 C 8.701721 9.608513 9.365061 8.151021 7.068819 28 C 10.081820 10.989901 10.723908 9.488894 8.429774 29 C 10.838663 11.845697 11.705922 10.526273 9.386619 30 C 10.316414 11.422374 11.444665 10.359961 9.132597 31 C 8.962952 10.091707 10.173518 9.140099 7.882072 32 H 7.934915 8.373559 8.096575 7.338492 6.842646 33 H 9.088290 10.046637 10.107709 9.217925 8.169337 34 H 5.104240 5.995066 5.838663 4.726272 3.538422 35 H 6.797005 8.065397 8.393762 7.543025 6.170855 36 H 2.929268 4.246327 5.260328 5.271331 4.275262 37 H 1.083866 2.131747 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403631 3.868176 39 H 3.868138 3.403780 2.154399 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262973 9.055518 8.680459 7.413506 6.432205 42 H 11.915362 12.911649 12.743475 11.543388 10.425198 43 H 11.040862 12.198904 12.304748 11.266703 10.006845 44 H 7.076354 8.228539 8.539510 7.771679 6.543252 45 H 5.409793 6.502845 6.797636 6.086068 4.904902 46 H 6.455223 7.444997 7.325363 6.172387 4.940677 47 H 6.782786 7.941771 8.097623 7.136103 5.821978 48 H 7.837327 8.942441 8.944960 7.838068 6.554909 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625058 5.611890 6.428140 7.187747 7.198980 33 H 3.166886 3.691591 4.096262 4.084708 3.606294 34 H 3.200382 3.617373 4.999687 5.880586 5.636047 35 H 2.762823 4.037547 4.989293 5.046451 4.094399 36 H 7.308995 8.318703 9.600880 10.029839 9.215968 37 H 8.331254 9.142028 10.507919 11.150862 10.504449 38 H 10.045618 10.629544 12.012689 12.838461 12.368652 39 H 8.148547 8.190941 9.476241 10.606171 10.581254 40 H 5.904597 6.138644 7.477519 8.484031 8.322447 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740354 3.988575 4.921040 4.976228 4.040815 45 H 3.461033 4.488504 5.708019 6.129330 5.423661 46 H 3.319625 3.649008 4.727625 5.433282 5.217082 47 H 4.007774 4.724212 5.633691 5.956780 5.404700 48 H 2.671909 3.194785 3.927235 4.236245 3.849936 31 32 33 34 35 31 C 0.000000 32 H 6.465159 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026268 4.983553 0.000000 35 H 2.828096 7.126637 4.779190 3.483165 0.000000 36 H 7.861201 8.797993 8.573834 5.229435 5.211595 37 H 9.129048 8.396011 9.261327 5.631990 6.806413 38 H 11.022545 9.126291 10.880913 7.017256 8.931432 39 H 9.437236 7.384936 9.494997 5.012491 8.081794 40 H 7.130518 6.481930 7.592224 2.756293 5.633058 41 H 3.363428 5.278303 4.255418 3.182953 4.521414 42 H 3.383810 7.965863 4.849046 6.933384 6.052602 43 H 2.132516 7.984656 4.102606 6.554029 4.562911 44 H 2.800508 5.158917 2.676935 3.644980 2.560712 45 H 4.099161 4.603028 3.783539 2.559558 3.028956 46 H 4.242054 7.415975 6.260361 2.653084 3.060131 47 H 4.428567 8.596701 6.840279 3.880972 2.513987 48 H 3.069158 7.887763 5.750830 3.754150 2.473929 36 37 38 39 40 36 H 0.000000 37 H 2.317057 0.000000 38 H 4.708572 2.455897 0.000000 39 H 6.282720 4.951772 4.298338 0.000000 40 H 4.744409 4.292371 4.950988 2.470143 0.000000 41 H 8.221103 8.814548 10.098914 7.350806 5.456070 42 H 11.091101 12.233113 13.909606 11.582263 9.502344 43 H 9.723649 11.145099 13.113318 11.540811 9.239053 44 H 6.055989 7.086901 9.032291 8.286616 6.107801 45 H 4.864960 5.513091 7.318607 6.655932 4.598921 46 H 5.798737 6.885351 8.468929 6.399687 4.061965 47 H 5.351618 6.963104 8.869836 7.555818 5.164764 48 H 6.691861 8.110827 9.929628 8.105715 5.719954 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479370 5.975354 4.514476 0.000000 45 H 4.571327 7.187101 6.069810 1.770076 0.000000 46 H 3.490859 6.386949 6.050409 4.763258 4.411893 47 H 4.893540 6.869834 5.982838 4.908569 4.829299 48 H 3.558074 5.131261 4.544438 4.417569 4.745175 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298759 0.0724520 0.0654914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4452743706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-75043.chk" B after Tr= 0.000018 -0.000022 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2415 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3135 760. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 0.000000022 0.000000762 0.000000267 2 9 0.000000360 0.000001117 0.000000698 3 9 -0.000000431 0.000000387 -0.000000079 4 8 -0.000000196 -0.000000072 -0.000000071 5 7 0.000000879 0.000000018 0.000000279 6 7 0.000000798 -0.000000745 0.000000214 7 7 0.000000866 -0.000000497 0.000000290 8 7 -0.000000235 -0.000000029 0.000000017 9 7 -0.000000457 -0.000002171 -0.000001156 10 6 0.000000959 -0.000000896 0.000000455 11 6 0.000000930 -0.000000050 0.000000442 12 6 0.000000412 0.000000135 0.000000431 13 6 0.000000171 0.000000381 0.000000200 14 6 -0.000000204 0.000000632 0.000000171 15 6 -0.000000614 0.000000858 -0.000000070 16 6 -0.000000276 0.000000568 0.000000021 17 6 -0.000000054 0.000000312 0.000000117 18 6 -0.000000133 -0.000000056 -0.000000210 19 6 -0.000000416 -0.000001787 -0.000000977 20 6 -0.000000230 -0.000000500 -0.000000332 21 6 -0.000000069 -0.000000701 -0.000000336 22 6 -0.000000117 -0.000001109 -0.000000516 23 6 -0.000000407 -0.000001342 -0.000000775 24 6 -0.000000505 -0.000001194 -0.000000810 25 6 -0.000000407 -0.000000767 -0.000000568 26 6 -0.000000071 0.000000557 0.000000252 27 6 -0.000000173 0.000000375 0.000000010 28 6 -0.000000157 0.000000569 0.000000074 29 6 -0.000000100 0.000000961 0.000000357 30 6 0.000000155 0.000001152 0.000000547 31 6 0.000000169 0.000000957 0.000000485 32 1 0.000001075 -0.000001167 0.000000164 33 1 0.000001029 0.000000150 0.000000732 34 1 -0.000000161 -0.000000116 -0.000000211 35 1 -0.000000035 0.000000980 0.000000379 36 1 -0.000000025 0.000000285 0.000000088 37 1 0.000000103 -0.000000484 -0.000000140 38 1 -0.000000011 -0.000001227 -0.000000531 39 1 -0.000000662 -0.000001414 -0.000000963 40 1 -0.000000563 -0.000000656 -0.000000575 41 1 -0.000000314 0.000000072 -0.000000162 42 1 -0.000000086 0.000001103 0.000000403 43 1 0.000000267 0.000001445 0.000000757 44 1 0.000000695 0.000000462 0.000000598 45 1 0.000000530 0.000000064 0.000000348 46 1 -0.000000820 0.000000562 -0.000000270 47 1 -0.000000806 0.000001078 -0.000000052 48 1 -0.000000683 0.000001039 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002171 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 0.000000200 RMS 0.000000038 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= 3.50D-11 DEPred=-4.56D-11 R=-7.68D-01 Trust test=-7.68D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.31395348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362061D-03 Quartic linear search produced a step of -0.78707. Iteration 1 RMS(Cart)= 0.00004487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 -0.00000 0.00000 -0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 0.00000 3.24720 R3 2.56415 -0.00000 0.00000 0.00000 0.00000 2.56415 R4 2.54439 -0.00000 -0.00000 0.00000 0.00000 2.54439 R5 2.65948 -0.00000 -0.00000 0.00000 -0.00000 2.65948 R6 1.84695 -0.00000 -0.00000 0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 -0.00000 0.00000 2.55588 R8 2.53885 -0.00000 0.00000 -0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 0.00000 2.73871 R10 2.48980 -0.00000 -0.00000 -0.00000 -0.00000 2.48980 R11 2.56696 0.00000 0.00000 -0.00000 0.00000 2.56696 R12 2.49365 -0.00000 -0.00000 0.00000 -0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 0.00000 2.45799 R14 2.61098 -0.00000 -0.00000 -0.00000 -0.00000 2.61098 R15 2.18721 0.00000 0.00000 -0.00000 0.00000 2.18721 R16 2.04293 0.00000 0.00000 -0.00000 0.00000 2.04293 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 2.05913 -0.00000 0.00000 0.00000 0.00000 2.05913 R20 2.05843 -0.00000 0.00000 0.00000 0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 0.00000 2.95404 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 2.84772 0.00000 -0.00000 -0.00000 -0.00000 2.84772 R25 2.06303 0.00000 -0.00000 -0.00000 -0.00000 2.06303 R26 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R27 2.06327 0.00000 -0.00000 0.00000 -0.00000 2.06327 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 2.03958 -0.00000 -0.00000 0.00000 0.00000 2.03958 R31 2.78461 0.00000 0.00000 -0.00000 0.00000 2.78461 R32 2.70975 0.00000 -0.00000 0.00000 0.00000 2.70975 R33 2.64398 0.00000 -0.00000 -0.00000 -0.00000 2.64398 R34 2.64251 0.00000 0.00000 -0.00000 0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 0.00000 2.04821 R37 2.64234 -0.00000 -0.00000 0.00000 0.00000 2.64234 R38 2.04778 -0.00000 -0.00000 0.00000 0.00000 2.04778 R39 2.64080 0.00000 -0.00000 0.00000 0.00000 2.64080 R40 2.61625 -0.00000 -0.00000 0.00000 -0.00000 2.61625 R41 2.04802 0.00000 -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 2.63156 R44 2.63188 -0.00000 -0.00000 -0.00000 -0.00000 2.63188 R45 2.61467 0.00000 0.00000 -0.00000 -0.00000 2.61467 R46 2.04329 0.00000 0.00000 -0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 0.00000 2.61330 R48 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R49 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R50 2.61193 -0.00000 -0.00000 -0.00000 -0.00000 2.61193 R51 2.04718 -0.00000 -0.00000 0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 0.00000 1.56253 A2 1.86250 0.00000 0.00000 0.00000 0.00000 1.86250 A3 1.90973 0.00000 0.00000 -0.00000 0.00000 1.90973 A4 2.11344 -0.00000 0.00000 0.00000 0.00000 2.11344 A5 2.25972 -0.00000 -0.00000 -0.00000 -0.00000 2.25972 A6 1.79158 -0.00000 -0.00000 0.00000 -0.00000 1.79158 A7 1.78799 0.00000 0.00000 -0.00000 -0.00000 1.78799 A8 1.96038 0.00000 -0.00000 -0.00000 -0.00000 1.96038 A9 2.00632 -0.00000 0.00000 0.00000 0.00000 2.00632 A10 2.12464 0.00000 0.00000 -0.00000 0.00000 2.12464 A11 2.15220 0.00000 -0.00000 -0.00000 -0.00000 2.15220 A12 1.92916 -0.00000 -0.00000 0.00000 -0.00000 1.92916 A13 2.14578 0.00000 -0.00000 0.00000 0.00000 2.14578 A14 2.20821 0.00000 0.00000 -0.00000 -0.00000 2.20821 A15 1.96773 0.00000 0.00000 -0.00000 0.00000 1.96773 A16 1.89712 -0.00000 -0.00000 0.00000 -0.00000 1.89712 A17 1.85734 -0.00000 0.00000 0.00000 0.00000 1.85734 A18 1.92688 -0.00000 -0.00000 0.00000 -0.00000 1.92688 A19 1.91597 -0.00000 0.00000 0.00000 0.00000 1.91597 A20 1.89639 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 0.000242 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.911577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978178 7.926513 6.674008 2 9 0 -1.988326 10.819598 2.821620 3 9 0 2.368712 9.374729 -0.053911 4 8 0 1.084370 8.418132 4.471009 5 7 0 1.125675 11.198115 5.088907 6 7 0 2.144340 10.918988 5.933719 7 7 0 2.700449 12.625177 4.565918 8 7 0 -0.492533 7.381467 6.490040 9 7 0 3.769619 4.254506 11.989570 10 6 0 3.060407 11.798015 5.581506 11 6 0 1.478365 12.214643 4.284369 12 6 0 -0.101732 10.427994 5.116294 13 6 0 -0.055001 9.191341 4.180189 14 6 0 -1.351347 8.339590 4.374190 15 6 0 -1.369529 7.118377 3.444133 16 6 0 -1.478627 7.879737 5.803604 17 6 0 -2.193943 7.228506 8.034328 18 6 0 -0.874659 7.012516 7.765527 19 6 0 2.985496 4.722214 11.278211 20 6 0 0.120906 6.429455 8.682178 21 6 0 -0.114452 6.371101 10.060139 22 6 0 0.818289 5.809773 10.914038 23 6 0 2.013873 5.301475 10.396969 24 6 0 2.264275 5.361309 9.023437 25 6 0 1.322264 5.921815 8.177754 26 6 0 0.070379 9.649148 2.730456 27 6 0 1.179551 9.294255 1.966900 28 6 0 1.284310 9.733448 0.659021 29 6 0 0.321857 10.524077 0.058194 30 6 0 -0.789948 10.885348 0.808459 31 6 0 -0.892049 10.445685 2.114854 32 1 0 4.019526 11.849537 6.077646 33 1 0 0.822065 12.620331 3.528133 34 1 0 0.911362 7.972170 5.323318 35 1 0 -2.207652 8.975365 4.141046 36 1 0 -2.744215 7.002682 8.934933 37 1 0 -1.027472 6.781914 10.475339 38 1 0 0.629000 5.770660 11.980296 39 1 0 3.191423 4.966964 8.624142 40 1 0 1.510888 5.962789 7.112273 41 1 0 1.954276 8.676523 2.399724 42 1 0 0.442383 10.846390 -0.968796 43 1 0 -1.578164 11.502448 0.394354 44 1 0 -0.929923 11.080874 4.842119 45 1 0 -0.239443 10.104772 6.147351 46 1 0 -0.487725 6.499149 3.617018 47 1 0 -2.260799 6.514960 3.627524 48 1 0 -1.377702 7.428433 2.397914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918398 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647493 4.234263 4.799950 0.000000 5 N 5.482475 3.870513 5.596290 2.848124 0.000000 6 N 5.978556 5.174357 6.187632 3.085017 1.352515 7 N 7.666048 5.318581 5.658471 4.507765 2.188592 8 N 2.551342 5.245517 7.415060 2.763654 4.375908 9 N 9.341927 12.661187 13.161484 9.004171 10.140182 10 C 7.255797 5.836436 6.173224 4.069586 2.084640 11 C 6.630174 4.012945 5.261037 3.821460 1.343503 12 C 4.117987 2.996351 5.826104 2.421317 1.449264 13 C 4.045230 2.869612 4.882174 1.407336 2.499381 14 C 2.847170 2.994438 5.875239 2.438906 3.849367 15 C 3.697692 3.803875 5.594809 2.960652 5.057231 16 C 1.734486 4.218389 7.165717 2.938475 4.278412 17 C 1.718345 6.333289 9.531196 4.985959 5.954256 18 C 2.539999 6.338482 8.788807 4.082573 5.355826 19 C 8.187284 11.551231 12.265534 7.975719 9.148973 20 C 3.984752 7.620260 9.489285 4.755738 6.054856 21 C 4.699587 8.700384 10.838906 6.071728 7.039256 22 C 6.072199 9.922835 11.636521 6.956073 7.941087 23 C 6.758094 10.190839 11.222219 6.759773 7.983406 24 C 6.291534 9.291935 9.925558 5.609005 7.130584 25 C 4.977335 7.977246 8.987657 4.475282 6.117104 26 C 5.273782 2.369921 3.620821 2.360742 3.012514 27 C 6.427620 3.618378 2.346115 2.654659 3.657119 28 C 7.590381 4.070221 1.346432 4.037485 4.668438 29 C 7.836234 3.613972 2.350146 4.948673 5.138923 30 C 6.924429 2.343768 3.605938 4.797343 4.699965 31 C 5.611064 1.356890 4.059932 3.683567 3.671832 32 H 8.044478 6.910627 6.815120 4.792803 3.126712 33 H 6.809574 3.411759 5.075145 4.314661 2.133282 34 H 4.117641 4.772267 5.745053 0.977366 3.241543 35 H 2.847753 2.278197 6.220954 3.355115 4.117053 36 H 2.453566 7.246573 10.609805 6.048817 6.882559 37 H 4.423289 8.706639 11.363181 6.571839 7.290578 38 H 6.768762 10.780702 12.682195 7.975329 8.786080 39 H 7.115190 9.734083 9.768001 5.796442 7.456034 40 H 4.919349 7.364971 7.983195 3.631378 5.625925 41 H 6.569712 4.507202 2.584488 2.261354 3.778454 42 H 8.867828 4.502923 2.591051 5.991666 6.106257 43 H 7.360801 2.554630 4.506214 5.763784 5.426066 44 H 4.183438 2.295844 6.145164 3.359359 2.073676 45 H 3.538763 3.824925 6.766911 2.721646 2.044321 46 H 4.193436 4.642277 5.468447 2.623601 5.181679 47 H 3.433391 4.387895 6.569902 3.940011 5.961190 48 H 4.592884 3.471655 4.882124 3.367347 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447094 6.433807 0.000000 9 N 9.150419 11.239300 7.628149 0.000000 10 C 1.317543 1.358377 5.740619 9.923244 0.000000 11 C 2.200591 1.319582 5.666482 11.312990 2.087823 12 C 2.440103 3.603158 3.364703 10.017047 3.477428 13 C 3.301019 4.419561 2.966899 9.999324 4.296999 14 C 4.615761 5.900853 2.476365 10.045208 5.734273 15 C 5.743688 6.938874 3.180548 10.374829 6.789088 16 C 4.730736 6.443271 1.300711 8.885525 6.000421 17 C 6.070660 8.069014 2.302828 7.749366 7.382746 18 C 5.265966 7.383824 1.381671 6.857002 6.569299 19 C 8.226247 10.372702 6.488058 1.157424 9.084328 20 C 5.639523 7.873031 2.467409 5.383526 6.861215 21 C 6.543146 8.787696 3.729530 4.825835 7.719409 22 C 7.257139 9.502151 4.874447 3.505135 8.325985 23 C 7.175937 9.386647 5.086505 2.591364 8.154075 24 C 6.359916 8.533668 4.254307 3.505569 7.342471 25 C 5.539245 7.738205 2.876187 4.826946 6.655176 26 C 4.021778 4.375264 4.426479 11.336566 4.656864 27 C 4.393885 4.490331 5.187815 11.513533 4.782449 28 C 5.474267 5.062746 6.533741 12.828753 5.625640 29 C 6.164348 5.512885 7.204711 13.912308 6.295201 30 C 5.905884 5.415568 6.681766 13.775883 6.200014 31 C 4.901775 4.864560 5.356425 12.552762 5.428479 32 H 2.098323 2.151024 6.363364 9.627969 1.081073 33 H 3.229524 2.146008 6.160094 12.258508 3.146860 34 H 3.252163 5.042318 1.918617 8.150433 4.395696 35 H 5.092267 6.131158 3.316612 10.936800 6.147742 36 H 6.945697 8.963543 3.345303 7.701514 8.242228 37 H 6.913906 9.108368 4.065494 5.629633 8.113053 38 H 8.084716 10.307682 5.830562 3.487448 9.120595 39 H 6.615236 8.680925 4.894461 3.488268 7.479174 40 H 5.133630 7.230933 2.532492 5.639868 6.228492 41 H 4.189736 4.565199 4.939101 10.715169 4.592491 42 H 7.109616 6.236667 8.277318 14.914512 7.118013 43 H 6.699405 6.080213 7.437638 14.682658 6.964930 44 H 3.266327 3.954840 4.073397 10.943996 4.121131 45 H 2.528045 4.182862 2.756425 9.188564 3.751835 46 H 5.641794 6.970874 3.005455 9.657278 6.672813 47 H 6.642232 7.926495 3.474420 10.554592 7.748803 48 H 6.090211 6.952533 4.187030 11.338808 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544344 1.563211 0.000000 15 C 5.898171 3.918800 2.562605 1.535153 0.000000 16 C 5.462901 2.976885 2.526360 1.506947 2.481668 17 C 7.239447 4.809261 4.825161 3.916770 4.664941 18 C 6.687100 4.391052 4.274783 3.672809 4.350925 19 C 10.359622 8.947409 8.921863 8.919592 9.277964 20 C 7.392687 5.362221 5.284587 4.937095 5.489365 21 C 8.369204 6.395322 6.521587 6.142872 6.775335 22 C 9.241784 7.469152 7.585668 7.340089 7.892938 23 C 9.243513 7.657840 7.619688 7.538482 7.942951 24 C 8.369265 6.821660 6.595850 6.599877 6.886251 25 C 7.401520 5.630803 5.344828 5.240318 5.575364 26 C 3.313432 2.515640 1.525462 2.537343 2.997912 27 C 3.740136 3.584094 2.536407 3.621032 3.662577 28 C 4.397401 4.719194 3.806082 4.763613 4.651699 29 C 4.696390 5.076715 4.348454 5.118536 5.091577 30 C 4.358236 4.386372 3.844265 4.417068 4.633871 31 C 3.668088 3.103796 2.557271 3.122689 3.614685 32 H 3.131557 4.464276 5.221888 6.638356 7.639449 33 H 1.080373 2.860420 3.598943 4.874862 5.922976 34 H 4.404485 2.664637 1.930539 2.481067 3.076160 35 H 4.909194 2.737907 2.163813 1.091708 2.153264 36 H 8.162259 5.770397 5.884700 4.952553 5.661451 37 H 8.609406 6.547538 6.810283 6.305179 7.047558 38 H 10.073413 8.327020 8.544624 8.268859 8.869980 39 H 8.619573 7.278236 6.937820 7.076260 7.229340 40 H 6.861762 5.150003 4.633862 4.619380 4.804939 41 H 4.036914 3.830740 2.733548 3.865123 3.816580 42 H 5.526402 6.123678 5.431264 6.168388 6.054341 43 H 4.998180 5.062708 4.689753 5.088635 5.344601 44 H 2.719627 1.089644 2.184942 2.812684 4.224807 45 H 3.297442 1.089273 2.176718 2.737937 4.183663 46 H 6.080932 4.222871 2.784297 2.169418 1.091289 47 H 6.848297 4.710609 3.511980 2.171148 1.091836 48 H 5.884185 4.244414 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933605 3.763207 2.452062 2.418972 25 C 4.161134 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254416 5.761673 10.287697 6.766977 27 C 4.877199 7.243029 6.561265 10.529270 7.377180 28 C 6.126728 8.530424 7.909934 11.864809 8.754481 29 C 6.576018 8.989368 8.553695 12.909120 9.548791 30 C 5.870217 8.219299 7.962839 12.722182 9.092859 31 C 4.531560 6.861875 6.611887 11.478701 7.764401 32 H 6.787054 7.986847 7.085109 8.883345 7.166597 33 H 5.739702 7.646821 7.230627 11.274946 8.085960 34 H 2.439522 4.188738 3.174145 7.094011 3.779779 35 H 2.120372 4.267241 4.332033 9.797816 5.703133 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184581 5.870657 4.631903 2.673274 3.401518 40 H 3.784773 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289963 9.773817 6.919522 42 H 7.639157 10.054628 9.629205 13.927029 10.618567 43 H 6.511062 8.775817 8.659596 13.610911 9.864589 44 H 3.387153 5.160298 5.010080 9.858313 6.122581 45 H 2.569926 3.956470 3.547399 8.105423 4.479191 46 H 2.769308 4.791217 4.198023 8.597362 5.102072 47 H 2.685095 4.464699 4.392268 9.448310 5.588324 48 H 3.436944 5.698717 5.407153 10.257718 6.537259 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031439 9.070346 9.025234 7.924667 6.718131 27 C 8.701712 9.608507 9.365066 8.151037 7.068835 28 C 10.081812 10.989894 10.723911 9.488909 8.429788 29 C 10.838656 11.845693 11.705928 10.526288 9.386633 30 C 10.316409 11.422373 11.444674 10.359978 9.132612 31 C 8.962948 10.091708 10.173529 9.140119 7.882089 32 H 7.934941 8.373610 8.096685 7.338643 6.842774 33 H 9.088291 10.046656 10.107768 9.218011 8.169412 34 H 5.104232 5.995062 5.838670 4.726293 3.538446 35 H 6.797010 8.065402 8.393766 7.543028 6.170858 36 H 2.929273 4.246331 5.260329 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055510 8.680462 7.413522 6.432222 42 H 11.915355 12.911644 12.743480 11.543402 10.425210 43 H 11.040859 12.198905 12.304759 11.266720 10.006860 44 H 7.076347 8.228545 8.539540 7.771727 6.543294 45 H 5.409790 6.502855 6.797672 6.086125 4.904956 46 H 6.455194 7.444959 7.325309 6.172321 4.940616 47 H 6.782775 7.941748 8.097577 7.136041 5.821920 48 H 7.837310 8.942415 8.944920 7.838019 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611877 6.428121 7.187726 7.198961 33 H 3.166899 3.691616 4.096288 4.084724 3.606297 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762820 4.037543 4.989287 5.046445 4.094393 36 H 7.308985 8.318698 9.600876 10.029831 9.215955 37 H 8.331238 9.142011 10.507902 11.150847 10.504435 38 H 10.045610 10.629532 12.012677 12.838452 12.368646 39 H 8.148576 8.190968 9.476265 10.606195 10.581280 40 H 5.904628 6.138674 7.477545 8.484054 8.322470 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988580 4.921046 4.976235 4.040821 45 H 3.461034 4.488503 5.708018 6.129332 5.423663 46 H 3.319634 3.649016 4.727636 5.433295 5.217096 47 H 4.007775 4.724210 5.633690 5.956781 5.404703 48 H 2.671910 3.194778 3.927232 4.236249 3.849946 31 32 33 34 35 31 C 0.000000 32 H 6.465144 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026298 4.983580 0.000000 35 H 2.828092 7.126643 4.779187 3.483162 0.000000 36 H 7.861187 8.797971 8.573787 5.229428 5.211596 37 H 9.129034 8.395993 9.261294 5.631972 6.806418 38 H 11.022540 9.126319 10.880916 7.017246 8.931438 39 H 9.437264 7.385134 9.495114 5.012522 8.081797 40 H 7.130544 6.482092 7.592325 2.756338 5.633059 41 H 3.363428 5.278294 4.255448 3.182952 4.521410 42 H 3.383810 7.965840 4.849062 6.933382 6.052595 43 H 2.132515 7.984636 4.102600 6.554028 4.562905 44 H 2.800513 5.158917 2.676929 3.644986 2.560715 45 H 4.099164 4.603030 3.783535 2.559566 3.028971 46 H 4.242065 7.415973 6.260377 2.653054 3.060131 47 H 4.428571 8.596702 6.840284 3.880951 2.513985 48 H 3.069168 7.887754 5.750842 3.754124 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814529 10.098899 7.350832 5.456103 42 H 11.091093 12.233098 13.909596 11.582285 9.502365 43 H 9.723634 11.145087 13.113315 11.540837 9.239074 44 H 6.055942 7.086871 9.032286 8.286681 6.107860 45 H 4.864921 5.513062 7.318605 6.656005 4.598995 46 H 5.798751 6.885336 8.468896 6.399610 4.061889 47 H 5.351650 6.963113 8.869821 7.555740 5.164688 48 H 6.691878 8.110823 9.929608 8.105655 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479375 5.975361 4.514482 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490863 6.386963 6.050423 4.763256 4.411887 47 H 4.893536 6.869835 5.982843 4.908567 4.829302 48 H 3.558062 5.131265 4.544451 4.417575 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724516 0.0654915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4445847244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-75043.chk" B after Tr= -0.000039 0.000020 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000036 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3132 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2850 2397. Error on total polarization charges = 0.01106 SCF Done: E(RCAM-B3LYP) = -1794.77864204 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 -0.000000033 0.000000565 0.000000205 2 9 0.000000352 0.000001118 0.000000684 3 9 -0.000000441 0.000000391 -0.000000068 4 8 -0.000000148 -0.000000100 -0.000000101 5 7 0.000000686 -0.000000069 0.000000511 6 7 0.000000771 -0.000000637 0.000000217 7 7 0.000001052 -0.000000606 0.000000484 8 7 -0.000000184 0.000000171 -0.000000123 9 7 -0.000000464 -0.000002147 -0.000001163 10 6 0.000000984 -0.000000750 0.000000250 11 6 0.000001016 -0.000000122 0.000000370 12 6 0.000000503 0.000000142 0.000000362 13 6 0.000000055 0.000000290 0.000000106 14 6 -0.000000173 0.000000657 0.000000187 15 6 -0.000000752 0.000000815 -0.000000075 16 6 -0.000000228 0.000000529 0.000000052 17 6 -0.000000078 0.000000338 0.000000100 18 6 -0.000000194 -0.000000097 -0.000000096 19 6 -0.000000433 -0.000001790 -0.000000981 20 6 -0.000000212 -0.000000504 -0.000000306 21 6 -0.000000106 -0.000000752 -0.000000331 22 6 -0.000000118 -0.000001114 -0.000000549 23 6 -0.000000350 -0.000001362 -0.000000799 24 6 -0.000000492 -0.000001198 -0.000000734 25 6 -0.000000405 -0.000000697 -0.000000570 26 6 -0.000000008 0.000000562 0.000000222 27 6 -0.000000206 0.000000356 0.000000031 28 6 -0.000000157 0.000000555 0.000000065 29 6 -0.000000075 0.000000956 0.000000363 30 6 0.000000136 0.000001145 0.000000557 31 6 0.000000150 0.000000986 0.000000502 32 1 0.000001028 -0.000001187 0.000000143 33 1 0.000000953 0.000000201 0.000000682 34 1 -0.000000102 -0.000000072 -0.000000143 35 1 0.000000049 0.000001073 0.000000450 36 1 -0.000000010 0.000000286 0.000000095 37 1 0.000000078 -0.000000505 -0.000000156 38 1 -0.000000026 -0.000001260 -0.000000524 39 1 -0.000000656 -0.000001365 -0.000000956 40 1 -0.000000555 -0.000000624 -0.000000604 41 1 -0.000000310 0.000000062 -0.000000160 42 1 -0.000000081 0.000001105 0.000000398 43 1 0.000000276 0.000001457 0.000000757 44 1 0.000000686 0.000000507 0.000000605 45 1 0.000000528 0.000000004 0.000000355 46 1 -0.000000818 0.000000569 -0.000000281 47 1 -0.000000801 0.000001077 -0.000000044 48 1 -0.000000689 0.000001039 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 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 0.000000251 RMS 0.000000043 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= -2.59D-11 DEPred=-7.91D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00288 0.00347 0.00406 0.00455 0.00685 Eigenvalues --- 0.00873 0.01033 0.01273 0.01581 0.01661 Eigenvalues --- 0.01851 0.01968 0.02103 0.02126 0.02135 Eigenvalues --- 0.02177 0.02190 0.02222 0.02231 0.02236 Eigenvalues --- 0.02238 0.02242 0.02264 0.02275 0.02286 Eigenvalues --- 0.02298 0.02305 0.02340 0.02351 0.02480 Eigenvalues --- 0.02526 0.02899 0.03175 0.03360 0.04393 Eigenvalues --- 0.04785 0.04831 0.05220 0.05439 0.05544 Eigenvalues --- 0.05613 0.05985 0.06662 0.07097 0.07372 Eigenvalues --- 0.07741 0.08377 0.08539 0.09592 0.12770 Eigenvalues --- 0.15353 0.15490 0.15858 0.15967 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16114 0.16242 0.17301 0.17928 Eigenvalues --- 0.18876 0.19410 0.21403 0.22023 0.22068 Eigenvalues --- 0.22688 0.23035 0.23220 0.23394 0.23738 Eigenvalues --- 0.24121 0.24520 0.24777 0.24998 0.25030 Eigenvalues --- 0.25080 0.25327 0.25799 0.26613 0.26976 Eigenvalues --- 0.28317 0.29335 0.29486 0.30394 0.31097 Eigenvalues --- 0.33043 0.33403 0.33668 0.34529 0.34659 Eigenvalues --- 0.34699 0.34915 0.34983 0.35170 0.35489 Eigenvalues --- 0.35537 0.35573 0.35601 0.35627 0.35721 Eigenvalues --- 0.35929 0.36006 0.36115 0.36221 0.37404 Eigenvalues --- 0.39025 0.40566 0.41113 0.42760 0.43020 Eigenvalues --- 0.43416 0.45235 0.45996 0.46116 0.46698 Eigenvalues --- 0.47195 0.47348 0.47465 0.47882 0.48093 Eigenvalues --- 0.48614 0.48773 0.50100 0.51462 0.52534 Eigenvalues --- 0.52935 0.53406 0.54481 0.55905 0.59957 Eigenvalues --- 0.64942 0.66664 1.31024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.92163857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88362070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 -0.00000 0.00000 0.00000 0.00000 3.27770 R2 3.24720 0.00000 0.00000 -0.00000 -0.00000 3.24720 R3 2.56415 -0.00000 0.00000 -0.00000 -0.00000 2.56415 R4 2.54439 -0.00000 0.00000 -0.00000 -0.00000 2.54439 R5 2.65948 0.00000 0.00000 0.00000 0.00000 2.65948 R6 1.84695 -0.00000 0.00000 -0.00000 -0.00000 1.84695 R7 2.55588 0.00000 0.00000 0.00000 0.00000 2.55588 R8 2.53885 0.00000 0.00000 0.00000 0.00000 2.53885 R9 2.73871 0.00000 0.00000 -0.00000 -0.00000 2.73871 R10 2.48980 0.00000 0.00000 0.00000 0.00000 2.48980 R11 2.56696 -0.00000 0.00000 -0.00000 -0.00000 2.56696 R12 2.49365 -0.00000 0.00000 0.00000 0.00000 2.49365 R13 2.45799 0.00000 0.00000 -0.00000 -0.00000 2.45799 R14 2.61098 0.00000 0.00000 0.00000 0.00000 2.61098 R15 2.18721 -0.00000 0.00000 0.00000 0.00000 2.18721 R16 2.04293 -0.00000 0.00000 -0.00000 -0.00000 2.04293 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 2.05913 0.00000 0.00000 -0.00000 -0.00000 2.05913 R20 2.05843 0.00000 0.00000 -0.00000 -0.00000 2.05843 R21 2.95404 0.00000 0.00000 -0.00000 -0.00000 2.95404 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 2.84772 -0.00000 0.00000 0.00000 0.00000 2.84772 R25 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06303 R26 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R27 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 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 2.03958 -0.00000 0.00000 -0.00000 -0.00000 2.03958 R31 2.78461 0.00000 0.00000 0.00000 0.00000 2.78461 R32 2.70975 -0.00000 0.00000 -0.00000 -0.00000 2.70975 R33 2.64398 -0.00000 0.00000 0.00000 0.00000 2.64398 R34 2.64251 -0.00000 0.00000 -0.00000 -0.00000 2.64251 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04821 -0.00000 0.00000 -0.00000 -0.00000 2.04821 R37 2.64234 -0.00000 0.00000 -0.00000 -0.00000 2.64234 R38 2.04778 -0.00000 0.00000 -0.00000 -0.00000 2.04778 R39 2.64080 -0.00000 0.00000 -0.00000 -0.00000 2.64080 R40 2.61625 0.00000 0.00000 0.00000 0.00000 2.61625 R41 2.04802 -0.00000 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 2.63156 R44 2.63188 -0.00000 0.00000 0.00000 0.00000 2.63188 R45 2.61467 0.00000 0.00000 0.00000 0.00000 2.61467 R46 2.04329 0.00000 0.00000 0.00000 0.00000 2.04329 R47 2.61330 0.00000 0.00000 -0.00000 -0.00000 2.61330 R48 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R49 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R50 2.61193 -0.00000 0.00000 0.00000 0.00000 2.61193 R51 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 A1 1.56253 0.00000 0.00000 -0.00000 -0.00000 1.56253 A2 1.86250 0.00000 0.00000 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0.00000 2.09431 A59 2.09568 0.00000 0.00000 -0.00000 -0.00000 2.09568 A60 2.08955 0.00000 0.00000 0.00000 0.00000 2.08955 A61 2.09421 -0.00000 0.00000 -0.00000 -0.00000 2.09421 A62 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A63 2.10736 -0.00000 0.00000 0.00000 0.00000 2.10736 A64 2.08388 -0.00000 0.00000 0.00000 0.00000 2.08388 A65 2.09191 0.00000 0.00000 -0.00000 -0.00000 2.09191 A66 2.10607 -0.00000 0.00000 -0.00000 -0.00000 2.10607 A67 2.13520 -0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 A69 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A70 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A71 2.10073 0.00000 0.00000 -0.00000 -0.00000 2.10073 A72 2.06795 0.00000 0.00000 0.00000 0.00000 2.06795 A73 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 A74 2.14060 -0.00000 0.00000 -0.00000 -0.00000 2.14060 A75 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 A76 2.09977 -0.00000 0.00000 -0.00000 -0.00000 2.09977 A77 2.12211 -0.00000 0.00000 -0.00000 -0.00000 2.12211 A78 2.07934 0.00000 0.00000 -0.00000 -0.00000 2.07934 A79 2.12240 -0.00000 0.00000 -0.00000 -0.00000 2.12240 A80 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A81 2.07794 -0.00000 0.00000 0.00000 0.00000 2.07794 A82 2.05369 0.00000 0.00000 0.00000 0.00000 2.05369 A83 2.15155 -0.00000 0.00000 -0.00000 -0.00000 2.15155 A84 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14179 -0.00000 0.00000 -0.00000 -0.00000 3.14179 D1 0.00039 -0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11343 -0.00000 0.00000 -0.00001 -0.00001 3.11343 D3 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D4 -3.11461 -0.00000 0.00000 -0.00000 -0.00000 -3.11461 D5 1.27262 -0.00000 0.00000 -0.00002 -0.00002 1.27260 D6 -0.83466 -0.00000 0.00000 -0.00002 -0.00002 -0.83468 D7 -2.93357 -0.00000 0.00000 -0.00002 -0.00002 -2.93359 D8 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D9 3.11844 -0.00000 0.00000 -0.00000 -0.00000 3.11843 D10 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 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D29 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D30 0.92810 -0.00000 0.00000 -0.00001 -0.00001 0.92809 D31 3.04307 0.00000 0.00000 -0.00001 -0.00001 3.04306 D32 -1.12151 -0.00000 0.00000 -0.00001 -0.00001 -1.12152 D33 3.05368 -0.00000 0.00000 -0.00001 -0.00001 3.05367 D34 -1.11454 -0.00000 0.00000 -0.00001 -0.00001 -1.11454 D35 1.00407 -0.00000 0.00000 -0.00001 -0.00001 1.00407 D36 -1.13925 -0.00000 0.00000 -0.00001 -0.00001 -1.13926 D37 0.97572 0.00000 0.00000 -0.00001 -0.00001 0.97571 D38 3.09433 -0.00000 0.00000 -0.00001 -0.00001 3.09432 D39 -1.05558 -0.00000 0.00000 -0.00001 -0.00001 -1.05559 D40 1.07430 -0.00000 0.00000 -0.00001 -0.00001 1.07429 D41 3.13976 0.00000 0.00000 -0.00001 -0.00001 3.13975 D42 3.11830 -0.00000 0.00000 -0.00001 -0.00001 3.11829 D43 -1.03500 -0.00000 0.00000 -0.00001 -0.00001 -1.03501 D44 1.03045 0.00000 0.00000 -0.00001 -0.00001 1.03045 D45 1.00806 -0.00000 0.00000 -0.00001 -0.00001 1.00805 D46 3.13794 -0.00000 0.00000 -0.00001 -0.00001 3.13793 D47 -1.07979 -0.00000 0.00000 -0.00001 -0.00001 -1.07980 D48 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D49 -3.13609 0.00000 0.00000 0.00000 0.00000 -3.13609 D50 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 D51 -1.05845 -0.00000 0.00000 0.00000 0.00000 -1.05844 D52 -2.10655 0.00000 0.00000 -0.00000 -0.00000 -2.10655 D53 1.05039 0.00000 0.00000 0.00000 0.00000 1.05039 D54 1.00383 0.00000 0.00000 -0.00000 -0.00000 1.00383 D55 3.09783 0.00000 0.00000 -0.00000 -0.00000 3.09783 D56 -1.09492 0.00000 0.00000 -0.00000 -0.00000 -1.09492 D57 -1.14016 -0.00000 0.00000 -0.00001 -0.00001 -1.14017 D58 0.95383 -0.00000 0.00000 -0.00001 -0.00001 0.95383 D59 3.04428 -0.00000 0.00000 -0.00001 -0.00001 3.04427 D60 3.08047 0.00000 0.00000 -0.00000 -0.00000 3.08046 D61 -1.10872 0.00000 0.00000 -0.00000 -0.00000 -1.10873 D62 0.98172 0.00000 0.00000 -0.00000 -0.00000 0.98171 D63 2.38691 0.00000 0.00000 0.00005 0.00005 2.38696 D64 -0.78609 0.00000 0.00000 0.00004 0.00004 -0.78604 D65 -1.74334 0.00000 0.00000 0.00005 0.00005 -1.74328 D66 1.36686 0.00000 0.00000 0.00005 0.00005 1.36690 D67 0.32618 0.00000 0.00000 0.00005 0.00005 0.32623 D68 -2.84681 0.00000 0.00000 0.00004 0.00004 -2.84677 D69 -0.01250 -0.00000 0.00000 0.00000 0.00000 -0.01250 D70 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D71 3.10692 0.00000 0.00000 0.00000 0.00000 3.10693 D72 -0.02173 0.00000 0.00000 0.00000 0.00000 -0.02173 D73 2.84375 0.00000 0.00000 0.00002 0.00002 2.84376 D74 -0.29948 0.00000 0.00000 0.00002 0.00002 -0.29946 D75 -0.31143 0.00000 0.00000 0.00002 0.00002 -0.31141 D76 2.82853 0.00000 0.00000 0.00002 0.00002 2.82855 D77 3.12975 0.00000 0.00000 0.00000 0.00000 3.12975 D78 -0.02937 0.00000 0.00000 0.00000 0.00000 -0.02937 D79 -0.01022 -0.00000 0.00000 0.00000 0.00000 -0.01022 D80 3.11384 0.00000 0.00000 0.00000 0.00000 3.11385 D81 -3.13295 -0.00000 0.00000 -0.00000 -0.00000 -3.13295 D82 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D83 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D84 3.14064 0.00000 0.00000 -0.00000 -0.00000 3.14064 D85 0.00657 0.00000 0.00000 -0.00000 -0.00000 0.00657 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11770 0.00000 0.00000 -0.00000 -0.00000 -3.11770 D88 0.01489 -0.00000 0.00000 0.00000 0.00000 0.01489 D89 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D90 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D91 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D92 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D93 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D94 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D95 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D96 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D97 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13384 -0.00000 0.00000 0.00000 0.00000 -3.13384 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00431 0.00000 0.00000 0.00000 0.00000 0.00431 D101 -3.12683 -0.00000 0.00000 0.00000 0.00000 -3.12683 D102 0.01500 0.00000 0.00000 0.00000 0.00000 0.01501 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D105 -0.01147 -0.00000 0.00000 -0.00000 -0.00000 -0.01147 D106 3.12692 -0.00000 0.00000 -0.00000 -0.00000 3.12692 D107 -3.13825 -0.00000 0.00000 -0.00000 -0.00000 -3.13825 D108 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D109 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D110 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D111 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D112 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D115 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D116 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D117 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D118 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D119 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D120 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D121 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D122 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D123 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 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 0.000266 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.806463D-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) 1.7183 -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) 0.9774 -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) 1.4493 -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) 1.3196 -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) 1.0896 -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) 1.4339 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3991 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3984 -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) 1.3975 -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) 89.5267 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7134 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4193 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0909 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4724 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6501 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4441 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3215 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9536 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7331 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.312 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5327 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9439 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.521 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7425 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6968 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4177 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4023 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7768 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6553 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7295 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.266 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1413 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5361 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.6713 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4644 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5974 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7343 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8572 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3244 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9414 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3024 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.233 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3375 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.788 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6266 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6125 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1771 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6364 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7376 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6043 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4779 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.856 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6542 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0327 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5424 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4209 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0314 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9794 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9892 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.754 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2099 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0286 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7157 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2757 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0067 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9313 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.995 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0734 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7224 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9892 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2881 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.743 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3976 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8578 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6687 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3379 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.988 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8483 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7886 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3631 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4845 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.868 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6474 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1042 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3079 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5879 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1372 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6043 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2585 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0572 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6676 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2749 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9954 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0115 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0222 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.3863 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3906 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4541 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.9145 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.8239 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.0826 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.051 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.673 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0809 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5553 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.5522 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.9734 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.2769 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.977 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.1201 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.0395 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.7066 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.5636 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0064 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.587 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0401 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6263 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0711 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5222 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4283 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7761 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7483 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9373 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1757 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3546 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.2581 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.9625 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8586 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.5287 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.2746 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.9042 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.2916 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.4808 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5524 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.8943 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.665 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.3017 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0402 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.757 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7903 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8678 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.5642 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6849 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4763 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6444 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.6963 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.183 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.5152 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4923 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.7342 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3268 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6503 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4238 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4975 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.5254 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.248 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.7626 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.0369 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -99.8827 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.3178 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.6917 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1078 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7162 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9748 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0137 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2449 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.9357 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1579 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8425 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.0638 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3217 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6825 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5856 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4102 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.505 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0372 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4033 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9455 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3767 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8606 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6308 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8531 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8191 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0201 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3338 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4652 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9985 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1984 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1995 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9973 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0156 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5557 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.787 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2468 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.154 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8597 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0123 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.974 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6574 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.1593 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8087 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.008 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9567 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.024 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0571 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9622 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9661 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0323 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0145 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9871 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0059 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9692 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9925 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0323 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8017 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0173 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2225 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978178 7.926513 6.674008 2 9 0 -1.988326 10.819598 2.821620 3 9 0 2.368712 9.374729 -0.053911 4 8 0 1.084370 8.418132 4.471009 5 7 0 1.125675 11.198115 5.088907 6 7 0 2.144340 10.918988 5.933719 7 7 0 2.700449 12.625177 4.565918 8 7 0 -0.492533 7.381467 6.490040 9 7 0 3.769619 4.254506 11.989570 10 6 0 3.060407 11.798015 5.581506 11 6 0 1.478365 12.214643 4.284369 12 6 0 -0.101732 10.427994 5.116294 13 6 0 -0.055001 9.191341 4.180189 14 6 0 -1.351347 8.339590 4.374190 15 6 0 -1.369529 7.118377 3.444133 16 6 0 -1.478627 7.879737 5.803604 17 6 0 -2.193943 7.228506 8.034328 18 6 0 -0.874659 7.012516 7.765527 19 6 0 2.985496 4.722214 11.278211 20 6 0 0.120906 6.429455 8.682178 21 6 0 -0.114452 6.371101 10.060139 22 6 0 0.818289 5.809773 10.914038 23 6 0 2.013873 5.301475 10.396969 24 6 0 2.264275 5.361309 9.023437 25 6 0 1.322264 5.921815 8.177754 26 6 0 0.070379 9.649148 2.730456 27 6 0 1.179551 9.294255 1.966900 28 6 0 1.284310 9.733448 0.659021 29 6 0 0.321857 10.524077 0.058194 30 6 0 -0.789948 10.885348 0.808459 31 6 0 -0.892049 10.445685 2.114854 32 1 0 4.019526 11.849537 6.077646 33 1 0 0.822065 12.620331 3.528133 34 1 0 0.911362 7.972170 5.323318 35 1 0 -2.207652 8.975365 4.141046 36 1 0 -2.744215 7.002682 8.934933 37 1 0 -1.027472 6.781914 10.475339 38 1 0 0.629000 5.770660 11.980296 39 1 0 3.191423 4.966964 8.624142 40 1 0 1.510888 5.962789 7.112273 41 1 0 1.954276 8.676523 2.399724 42 1 0 0.442383 10.846390 -0.968796 43 1 0 -1.578164 11.502448 0.394354 44 1 0 -0.929923 11.080874 4.842119 45 1 0 -0.239443 10.104772 6.147351 46 1 0 -0.487725 6.499149 3.617018 47 1 0 -2.260799 6.514960 3.627524 48 1 0 -1.377702 7.428433 2.397914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918398 0.000000 3 F 8.715013 5.416650 0.000000 4 O 4.647493 4.234263 4.799950 0.000000 5 N 5.482475 3.870513 5.596290 2.848124 0.000000 6 N 5.978556 5.174357 6.187632 3.085017 1.352515 7 N 7.666048 5.318581 5.658471 4.507765 2.188592 8 N 2.551342 5.245517 7.415060 2.763654 4.375908 9 N 9.341927 12.661187 13.161484 9.004171 10.140182 10 C 7.255797 5.836436 6.173224 4.069586 2.084640 11 C 6.630174 4.012945 5.261037 3.821460 1.343503 12 C 4.117987 2.996351 5.826104 2.421317 1.449264 13 C 4.045230 2.869612 4.882174 1.407336 2.499381 14 C 2.847170 2.994438 5.875239 2.438906 3.849367 15 C 3.697692 3.803875 5.594809 2.960652 5.057231 16 C 1.734486 4.218389 7.165717 2.938475 4.278412 17 C 1.718345 6.333289 9.531196 4.985959 5.954256 18 C 2.539999 6.338482 8.788807 4.082573 5.355826 19 C 8.187284 11.551231 12.265534 7.975719 9.148973 20 C 3.984752 7.620260 9.489285 4.755738 6.054856 21 C 4.699587 8.700384 10.838906 6.071728 7.039256 22 C 6.072199 9.922835 11.636521 6.956073 7.941087 23 C 6.758094 10.190839 11.222219 6.759773 7.983406 24 C 6.291534 9.291935 9.925558 5.609005 7.130584 25 C 4.977335 7.977246 8.987657 4.475282 6.117104 26 C 5.273782 2.369921 3.620821 2.360742 3.012514 27 C 6.427620 3.618378 2.346115 2.654659 3.657119 28 C 7.590381 4.070221 1.346432 4.037485 4.668438 29 C 7.836234 3.613972 2.350146 4.948673 5.138923 30 C 6.924429 2.343768 3.605938 4.797343 4.699965 31 C 5.611064 1.356890 4.059932 3.683567 3.671832 32 H 8.044478 6.910627 6.815120 4.792803 3.126712 33 H 6.809574 3.411759 5.075145 4.314661 2.133282 34 H 4.117641 4.772267 5.745053 0.977366 3.241543 35 H 2.847753 2.278197 6.220954 3.355115 4.117053 36 H 2.453566 7.246573 10.609805 6.048817 6.882559 37 H 4.423289 8.706639 11.363181 6.571839 7.290578 38 H 6.768762 10.780702 12.682195 7.975329 8.786080 39 H 7.115190 9.734083 9.768001 5.796442 7.456034 40 H 4.919349 7.364971 7.983195 3.631378 5.625925 41 H 6.569712 4.507202 2.584488 2.261354 3.778454 42 H 8.867828 4.502923 2.591051 5.991666 6.106257 43 H 7.360801 2.554630 4.506214 5.763784 5.426066 44 H 4.183438 2.295844 6.145164 3.359359 2.073676 45 H 3.538763 3.824925 6.766911 2.721646 2.044321 46 H 4.193436 4.642277 5.468447 2.623601 5.181679 47 H 3.433391 4.387895 6.569902 3.940011 5.961190 48 H 4.592884 3.471655 4.882124 3.367347 5.264869 6 7 8 9 10 6 N 0.000000 7 N 2.256373 0.000000 8 N 4.447094 6.433807 0.000000 9 N 9.150419 11.239300 7.628149 0.000000 10 C 1.317543 1.358377 5.740619 9.923244 0.000000 11 C 2.200591 1.319582 5.666482 11.312990 2.087823 12 C 2.440103 3.603158 3.364703 10.017047 3.477428 13 C 3.301019 4.419561 2.966899 9.999324 4.296999 14 C 4.615761 5.900853 2.476365 10.045208 5.734273 15 C 5.743688 6.938874 3.180548 10.374829 6.789088 16 C 4.730736 6.443271 1.300711 8.885525 6.000421 17 C 6.070660 8.069014 2.302828 7.749366 7.382746 18 C 5.265966 7.383824 1.381671 6.857002 6.569299 19 C 8.226247 10.372702 6.488058 1.157424 9.084328 20 C 5.639523 7.873031 2.467409 5.383526 6.861215 21 C 6.543146 8.787696 3.729530 4.825835 7.719409 22 C 7.257139 9.502151 4.874447 3.505135 8.325985 23 C 7.175937 9.386647 5.086505 2.591364 8.154075 24 C 6.359916 8.533668 4.254307 3.505569 7.342471 25 C 5.539245 7.738205 2.876187 4.826946 6.655176 26 C 4.021778 4.375264 4.426479 11.336566 4.656864 27 C 4.393885 4.490331 5.187815 11.513533 4.782449 28 C 5.474267 5.062746 6.533741 12.828753 5.625640 29 C 6.164348 5.512885 7.204711 13.912308 6.295201 30 C 5.905884 5.415568 6.681766 13.775883 6.200014 31 C 4.901775 4.864560 5.356425 12.552762 5.428479 32 H 2.098323 2.151024 6.363364 9.627969 1.081073 33 H 3.229524 2.146008 6.160094 12.258508 3.146860 34 H 3.252163 5.042318 1.918617 8.150433 4.395696 35 H 5.092267 6.131158 3.316612 10.936800 6.147742 36 H 6.945697 8.963543 3.345303 7.701514 8.242228 37 H 6.913906 9.108368 4.065494 5.629633 8.113053 38 H 8.084716 10.307682 5.830562 3.487448 9.120595 39 H 6.615236 8.680925 4.894461 3.488268 7.479174 40 H 5.133630 7.230933 2.532492 5.639868 6.228492 41 H 4.189736 4.565199 4.939101 10.715169 4.592491 42 H 7.109616 6.236667 8.277318 14.914512 7.118013 43 H 6.699405 6.080213 7.437638 14.682658 6.964930 44 H 3.266327 3.954840 4.073397 10.943996 4.121131 45 H 2.528045 4.182862 2.756425 9.188564 3.751835 46 H 5.641794 6.970874 3.005455 9.657278 6.672813 47 H 6.642232 7.926495 3.474420 10.554592 7.748803 48 H 6.090211 6.952533 4.187030 11.338808 6.994663 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.391521 1.551704 0.000000 14 C 4.799101 2.544344 1.563211 0.000000 15 C 5.898171 3.918800 2.562605 1.535153 0.000000 16 C 5.462901 2.976885 2.526360 1.506947 2.481668 17 C 7.239447 4.809261 4.825161 3.916770 4.664941 18 C 6.687100 4.391052 4.274783 3.672809 4.350925 19 C 10.359622 8.947409 8.921863 8.919592 9.277964 20 C 7.392687 5.362221 5.284587 4.937095 5.489365 21 C 8.369204 6.395322 6.521587 6.142872 6.775335 22 C 9.241784 7.469152 7.585668 7.340089 7.892938 23 C 9.243513 7.657840 7.619688 7.538482 7.942951 24 C 8.369265 6.821660 6.595850 6.599877 6.886251 25 C 7.401520 5.630803 5.344828 5.240318 5.575364 26 C 3.313432 2.515640 1.525462 2.537343 2.997912 27 C 3.740136 3.584094 2.536407 3.621032 3.662577 28 C 4.397401 4.719194 3.806082 4.763613 4.651699 29 C 4.696390 5.076715 4.348454 5.118536 5.091577 30 C 4.358236 4.386372 3.844265 4.417068 4.633871 31 C 3.668088 3.103796 2.557271 3.122689 3.614685 32 H 3.131557 4.464276 5.221888 6.638356 7.639449 33 H 1.080373 2.860420 3.598943 4.874862 5.922976 34 H 4.404485 2.664637 1.930539 2.481067 3.076160 35 H 4.909194 2.737907 2.163813 1.091708 2.153264 36 H 8.162259 5.770397 5.884700 4.952553 5.661451 37 H 8.609406 6.547538 6.810283 6.305179 7.047558 38 H 10.073413 8.327020 8.544624 8.268859 8.869980 39 H 8.619573 7.278236 6.937820 7.076260 7.229340 40 H 6.861762 5.150003 4.633862 4.619380 4.804939 41 H 4.036914 3.830740 2.733548 3.865123 3.816580 42 H 5.526402 6.123678 5.431264 6.168388 6.054341 43 H 4.998180 5.062708 4.689753 5.088635 5.344601 44 H 2.719627 1.089644 2.184942 2.812684 4.224807 45 H 3.297442 1.089273 2.176718 2.737937 4.183663 46 H 6.080932 4.222871 2.784297 2.169418 1.091289 47 H 6.848297 4.710609 3.511980 2.171148 1.091836 48 H 5.884185 4.244414 2.834411 2.176365 1.091226 16 17 18 19 20 16 C 0.000000 17 C 2.431441 0.000000 18 C 2.228451 1.363603 0.000000 19 C 7.737549 6.605366 5.699581 0.000000 20 C 3.598335 2.533123 1.473553 4.226102 0.000000 21 C 4.717525 3.027100 2.500914 3.716477 1.399133 22 C 5.973032 4.402167 3.771708 2.451977 2.418997 23 C 6.320126 5.196271 4.265649 1.433939 2.792162 24 C 5.542483 4.933605 3.763207 2.452062 2.418972 25 C 4.161134 3.753894 2.487173 3.717286 1.398358 26 C 3.869687 6.254416 5.761673 10.287697 6.766977 27 C 4.877199 7.243029 6.561265 10.529270 7.377180 28 C 6.126728 8.530424 7.909934 11.864809 8.754481 29 C 6.576018 8.989368 8.553695 12.909120 9.548791 30 C 5.870217 8.219299 7.962839 12.722182 9.092859 31 C 4.531560 6.861875 6.611887 11.478701 7.764401 32 H 6.787054 7.986847 7.085109 8.883345 7.166597 33 H 5.739702 7.646821 7.230627 11.274946 8.085960 34 H 2.439522 4.188738 3.174145 7.094011 3.779779 35 H 2.120372 4.267241 4.332033 9.797816 5.703133 36 H 3.489435 1.079299 2.205186 6.597050 2.932813 37 H 4.820152 2.742013 2.723896 4.581580 2.158338 38 H 6.858705 5.066063 4.644080 2.673057 3.401434 39 H 6.184581 5.870657 4.631903 2.673274 3.401518 40 H 3.784773 4.022187 2.686913 4.590047 2.148122 41 H 4.899601 7.145154 6.289963 9.773817 6.919522 42 H 7.639157 10.054628 9.629205 13.927029 10.618567 43 H 6.511062 8.775817 8.659596 13.610911 9.864589 44 H 3.387153 5.160298 5.010080 9.858313 6.122581 45 H 2.569926 3.956470 3.547399 8.105423 4.479191 46 H 2.769308 4.791217 4.198023 8.597362 5.102072 47 H 2.685095 4.464699 4.392268 9.448310 5.588324 48 H 3.436944 5.698717 5.407153 10.257718 6.537259 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405685 1.398266 0.000000 24 C 2.784379 2.422058 1.397452 0.000000 25 C 2.410266 2.784563 2.405839 1.384460 0.000000 26 C 8.031439 9.070346 9.025234 7.924667 6.718131 27 C 8.701712 9.608507 9.365066 8.151037 7.068835 28 C 10.081812 10.989894 10.723911 9.488909 8.429788 29 C 10.838656 11.845693 11.705928 10.526288 9.386633 30 C 10.316409 11.422373 11.444674 10.359978 9.132612 31 C 8.962948 10.091708 10.173529 9.140119 7.882089 32 H 7.934941 8.373610 8.096685 7.338643 6.842774 33 H 9.088291 10.046656 10.107768 9.218011 8.169412 34 H 5.104232 5.995062 5.838670 4.726293 3.538446 35 H 6.797010 8.065402 8.393766 7.543028 6.170858 36 H 2.929273 4.246331 5.260329 5.271329 4.275260 37 H 1.083866 2.131748 3.383433 3.868040 3.397047 38 H 2.144821 1.083636 2.155211 3.403632 3.868177 39 H 3.868138 3.403780 2.154400 1.083766 2.145870 40 H 3.390923 3.867366 3.388149 2.140541 1.082824 41 H 8.262963 9.055510 8.680462 7.413522 6.432222 42 H 11.915355 12.911644 12.743480 11.543402 10.425210 43 H 11.040859 12.198905 12.304759 11.266720 10.006860 44 H 7.076347 8.228545 8.539540 7.771727 6.543294 45 H 5.409790 6.502855 6.797672 6.086125 4.904956 46 H 6.455194 7.444959 7.325309 6.172321 4.940616 47 H 6.782775 7.941748 8.097577 7.136041 5.821920 48 H 7.837310 8.942415 8.944920 7.838019 6.554865 26 27 28 29 30 26 C 0.000000 27 C 1.392562 0.000000 28 C 2.402411 1.383623 0.000000 29 C 2.823070 2.427191 1.382896 0.000000 30 C 2.441808 2.784329 2.377341 1.389073 0.000000 31 C 1.392732 2.374701 2.713534 2.389469 1.382171 32 H 5.625047 5.611877 6.428121 7.187726 7.198961 33 H 3.166899 3.691616 4.096288 4.084724 3.606297 34 H 3.200382 3.617372 4.999686 5.880585 5.636046 35 H 2.762820 4.037543 4.989287 5.046445 4.094393 36 H 7.308985 8.318698 9.600876 10.029831 9.215955 37 H 8.331238 9.142011 10.507902 11.150847 10.504435 38 H 10.045610 10.629532 12.012677 12.838452 12.368646 39 H 8.148576 8.190968 9.476265 10.606195 10.581280 40 H 5.904628 6.138674 7.477545 8.484054 8.322470 41 H 2.145798 1.081263 2.143827 3.400149 3.865462 42 H 3.905924 3.401595 2.144125 1.083107 2.163051 43 H 3.407313 3.867041 3.375376 2.163398 1.083319 44 H 2.740358 3.988580 4.921046 4.976235 4.040821 45 H 3.461034 4.488503 5.708018 6.129332 5.423663 46 H 3.319634 3.649016 4.727636 5.433295 5.217096 47 H 4.007775 4.724210 5.633690 5.956781 5.404703 48 H 2.671910 3.194778 3.927232 4.236249 3.849946 31 32 33 34 35 31 C 0.000000 32 H 6.465144 0.000000 33 H 3.108799 4.161478 0.000000 34 H 4.434502 5.026298 4.983580 0.000000 35 H 2.828092 7.126643 4.779187 3.483162 0.000000 36 H 7.861187 8.797971 8.573787 5.229428 5.211596 37 H 9.129034 8.395993 9.261294 5.631972 6.806418 38 H 11.022540 9.126319 10.880916 7.017246 8.931438 39 H 9.437264 7.385134 9.495114 5.012522 8.081797 40 H 7.130544 6.482092 7.592325 2.756338 5.633059 41 H 3.363428 5.278294 4.255448 3.182952 4.521410 42 H 3.383810 7.965840 4.849062 6.933382 6.052595 43 H 2.132515 7.984636 4.102600 6.554028 4.562905 44 H 2.800513 5.158917 2.676929 3.644986 2.560715 45 H 4.099164 4.603030 3.783535 2.559566 3.028971 46 H 4.242065 7.415973 6.260377 2.653054 3.060131 47 H 4.428571 8.596702 6.840284 3.880951 2.513985 48 H 3.069168 7.887754 5.750842 3.754124 2.473930 36 37 38 39 40 36 H 0.000000 37 H 2.317067 0.000000 38 H 4.708577 2.455897 0.000000 39 H 6.282718 4.951773 4.298338 0.000000 40 H 4.744404 4.292371 4.950988 2.470144 0.000000 41 H 8.221102 8.814529 10.098899 7.350832 5.456103 42 H 11.091093 12.233098 13.909596 11.582285 9.502365 43 H 9.723634 11.145087 13.113315 11.540837 9.239074 44 H 6.055942 7.086871 9.032286 8.286681 6.107860 45 H 4.864921 5.513062 7.318605 6.656005 4.598995 46 H 5.798751 6.885336 8.468896 6.399610 4.061889 47 H 5.351650 6.963113 8.869821 7.555740 5.164688 48 H 6.691878 8.110823 9.929608 8.105655 5.719899 41 42 43 44 45 41 H 0.000000 42 H 4.282648 0.000000 43 H 4.948281 2.524123 0.000000 44 H 4.479375 5.975361 4.514482 0.000000 45 H 4.571324 7.187102 6.069814 1.770076 0.000000 46 H 3.490863 6.386963 6.050423 4.763256 4.411887 47 H 4.893536 6.869835 5.982843 4.908567 4.829302 48 H 3.558062 5.131265 4.544451 4.417575 4.745176 46 47 48 46 H 0.000000 47 H 1.773176 0.000000 48 H 1.772524 1.768115 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298762 0.0724516 0.0654915 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00262 -24.79598 -24.78357 -19.22160 -14.49958 Alpha occ. eigenvalues -- -14.43342 -14.42976 -14.41850 -14.40130 -10.35600 Alpha occ. eigenvalues -- -10.35225 -10.34709 -10.34673 -10.32967 -10.31659 Alpha occ. eigenvalues -- -10.31595 -10.31234 -10.31075 -10.30849 -10.30477 Alpha occ. eigenvalues -- -10.29839 -10.29257 -10.29168 -10.29028 -10.28984 Alpha occ. eigenvalues -- -10.28331 -10.28235 -10.28095 -10.27979 -10.27735 Alpha occ. eigenvalues -- -10.25674 -8.06504 -6.02991 -6.02597 -6.02312 Alpha occ. eigenvalues -- -1.31220 -1.30321 -1.16908 -1.11927 -1.07121 Alpha occ. eigenvalues -- -1.00015 -0.99016 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N -0.291528 7 N -0.502859 8 N -0.515694 9 N -0.500682 10 C 0.196430 11 C 0.271973 12 C -0.070537 13 C 0.266059 14 C -0.126139 15 C -0.309340 16 C 0.090206 17 C -0.343958 18 C 0.256521 19 C 0.235350 20 C 0.096296 21 C -0.134250 22 C -0.092792 23 C 0.078103 24 C -0.089310 25 C -0.125825 26 C -0.010846 27 C -0.162701 28 C 0.343548 29 C -0.147140 30 C -0.138834 31 C 0.305341 32 H 0.132648 33 H 0.160392 34 H 0.340002 35 H 0.137197 36 H 0.177810 37 H 0.128790 38 H 0.140646 39 H 0.139811 40 H 0.133712 41 H 0.140990 42 H 0.136915 43 H 0.139778 44 H 0.154148 45 H 0.153715 46 H 0.126633 47 H 0.123358 48 H 0.125718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.289290 2 F -0.297814 3 F -0.302495 4 O -0.260030 5 N -0.258602 6 N -0.291528 7 N -0.502859 8 N -0.515694 9 N -0.500682 10 C 0.329078 11 C 0.432365 12 C 0.237327 13 C 0.266059 14 C 0.011058 15 C 0.066368 16 C 0.090206 17 C -0.166148 18 C 0.256521 19 C 0.235350 20 C 0.096296 21 C -0.005460 22 C 0.047854 23 C 0.078103 24 C 0.050500 25 C 0.007887 26 C -0.010846 27 C -0.021711 28 C 0.343548 29 C -0.010225 30 C 0.000945 31 C 0.305341 Electronic spatial extent (au): = 99901.9983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3964 Y= 0.6174 Z= -2.9233 Tot= 11.7815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0845 YY= -194.1022 ZZ= -228.2268 XY= -93.2195 XZ= -85.7919 YZ= -6.4334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3867 YY= 13.3689 ZZ= -20.7556 XY= -93.2195 XZ= -85.7919 YZ= -6.4334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.8783 YYY= -5048.5153 ZZZ= -3839.6295 XYY= -966.0454 XXY= -1669.6967 XXZ= -1204.8945 XZZ= -954.9572 YZZ= -1537.7562 YYZ= -1192.7247 XYZ= -537.7533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4074.6571 YYYY= -92595.1350 ZZZZ= -58058.0574 XXXY= -2158.0454 XXXZ= -2762.2623 YYYX= -11325.9590 YYYZ= -26932.3401 ZZZX= -11910.5730 ZZZY= -23631.0865 XXYY= -16044.4384 XXZZ= -10798.2366 YYZZ= -21454.7284 XXYZ= -8412.5513 YYXZ= -4787.7996 ZZXY= -5175.0997 N-N= 3.121444584724D+03 E-N=-1.044329528773D+04 KE= 1.781591643218D+03 IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jan 15 08:53:52 2024. Job cpu time: 2 days 10 hours 35 minutes 32.5 seconds. Elapsed time: 0 days 14 hours 39 minutes 53.6 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1